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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:39:00 UTC

HMDB ID

HMDB0000218

Secondary Accession Numbers

HMDB00218

Metabolite Identification

Common Name

Orotidylic acid

Description

Orotidylic acid, also known as orotidylate, belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. Orotidylic acid exists in all living species, ranging from bacteria to plants to humans. In humans, orotidylic acid is involved in the metabolic disorder called the dimethylglycine dehydrogenase deficiency pathway. Orotidylic acid has been detected, but not quantified in, several different foods, such as horned melons (Cucumis metuliferus), cottonseeds (Gossypium), allia (Allium), burbots (Lota lota), and sunburst squash (pattypan squash). This could make orotidylic acid a potential biomarker for the consumption of these foods. Orotidylic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Orotidylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0000218
     RDKit          3D
Orotidylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.9966    1.2401   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.8400   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.8879   -2.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.3715    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    0.3765    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.0667    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -0.0631    3.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.4763    2.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.4665    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.8838    1.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0368    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.0777   -0.6619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0918   -1.0005   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.4797   -0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2807   -1.0076    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -0.3491   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.9217    0.5448 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4540   -1.3045    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -2.2757   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    0.2625    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.0331   -0.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    1.7354   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.0744   -1.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0279    0.8202   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.9375   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    0.7217    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.8134    3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.6450   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.6015   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -2.0723   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -0.9513    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.5607   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.9697   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    1.2446    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.4985   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.0703   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -0.0298   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  4  1  0
 23 12  1  0
  3 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  6
 14 29  1  6
 15 30  1  0
 15 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  1
 22 35  1  0
 23 36  1  6
 24 37  1  0
M  END

  Mrv1652305122020442D          

 24 25  0  0  0  0            999 V2000
 9999.103610001.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.895310001.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.366210000.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3108 9998.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.879210001.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.080910000.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0258 9999.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3108 9998.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.797510000.0885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4477 9998.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3845 9999.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.512210000.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2106 9999.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.879310000.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.164810000.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1648 9999.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8793 9998.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5938 9999.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.593810000.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.983010000.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.315610000.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.570510001.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.395510001.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.650410000.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18  4  1  0  0  0  0
 14  5  2  0  0  0  0
 16 10  2  0  0  0  0
 22  1  1  6  0  0  0
 21 19  1  1  0  0  0
 23  2  1  6  0  0  0
 24  3  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000218

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
KYOBSHFOBAOFBF-XVFCMESISA-N

> <FORMULA>
C10H13N2O11P

> <MOLECULAR_WEIGHT>
368.1908

> <EXACT_MASS>
368.02569578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.646566664527832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.911181674

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8807694070808423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.21301296157929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645573647317757

> <JCHEM_POLAR_SURFACE_AREA>
203.16

> <JCHEM_REFRACTIVITY>
70.7438

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carboxy-5'-uridylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000218
     RDKit          3D
Orotidylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.9966    1.2401   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.8400   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.8879   -2.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.3715    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    0.3765    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.0667    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -0.0631    3.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.4763    2.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.4665    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.8838    1.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0368    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.0777   -0.6619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0918   -1.0005   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.4797   -0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2807   -1.0076    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -0.3491   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.9217    0.5448 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4540   -1.3045    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -2.2757   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    0.2625    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.0331   -0.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    1.7354   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.0744   -1.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0279    0.8202   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.9375   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    0.7217    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.8134    3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.6450   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.6015   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -2.0723   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -0.9513    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.5607   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.9697   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    1.2446    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.4985   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.0703   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -0.0298   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  4  1  0
 23 12  1  0
  3 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  6
 14 29  1  6
 15 30  1  0
 15 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  1
 22 35  1  0
 23 36  1  6
 24 37  1  0
M  END

HEADER    PROTEIN                                 12-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAY-20         0                                  
HETATM    1  O   UNK     0    8664.9938670.306   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8668.3388670.290   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8669.2178666.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.3808664.514   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8662.7088669.141   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8670.5518667.599   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8666.7158665.288   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8665.3808662.972   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8671.8898666.832   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8660.0368664.514   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8671.1188665.494   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8673.2238667.599   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8672.6608665.494   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8662.7088667.599   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8661.3748666.829   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8661.3748665.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.7088664.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.0428665.289   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8664.0428666.829   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0    8666.6358666.679   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8665.3898667.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8665.8658669.049   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8667.4058669.049   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8667.8818667.585   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    6   24                                                       
CONECT    4    7    8   18                                                  
CONECT    5   14                                                            
CONECT    6    3    9                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    6   11   12   13                                             
CONECT   10   16                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   15   19    5                                                  
CONECT   15   14   16                                                       
CONECT   16   17   15   10                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19    4                                                  
CONECT   19   14   18   21                                                  
CONECT   20   21   24                                                       
CONECT   21   22   20   19                                                  
CONECT   22   21   23    1                                                  
CONECT   23   22   24    2                                                  
CONECT   24   23   20    3                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0000218
HETATM    1  O1  UNL     1      -4.997   1.240  -1.114  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.799   0.840  -1.003  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.032   0.888  -2.144  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.311   0.372   0.259  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.203   0.376   1.339  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.763  -0.067   2.569  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.558  -0.063   3.535  1.00  0.00           O  
HETATM    8  N1  UNL     1      -2.493  -0.476   2.642  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.670  -0.466   1.588  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.502  -0.884   1.815  1.00  0.00           O  
HETATM   11  N2  UNL     1      -2.056  -0.037   0.345  1.00  0.00           N  
HETATM   12  C6  UNL     1      -1.084  -0.078  -0.662  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.092  -1.001  -0.255  1.00  0.00           O  
HETATM   14  C7  UNL     1       1.122  -0.480  -0.564  1.00  0.00           C  
HETATM   15  C8  UNL     1       2.281  -1.008   0.181  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.433  -0.349  -0.280  1.00  0.00           O  
HETATM   17  P1  UNL     1       4.787  -0.922   0.545  1.00  0.00           P  
HETATM   18  O7  UNL     1       4.454  -1.305   1.965  1.00  0.00           O  
HETATM   19  O8  UNL     1       5.439  -2.276  -0.213  1.00  0.00           O  
HETATM   20  O9  UNL     1       5.987   0.262   0.604  1.00  0.00           O  
HETATM   21  C9  UNL     1       0.933   1.033  -0.363  1.00  0.00           C  
HETATM   22  O10 UNL     1       1.920   1.735  -1.009  1.00  0.00           O  
HETATM   23  C10 UNL     1      -0.392   1.074  -1.143  1.00  0.00           C  
HETATM   24  O11 UNL     1       0.028   0.820  -2.476  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.385   0.938  -3.077  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.202   0.722   1.190  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.170  -0.813   3.592  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.552  -0.645  -1.537  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.294  -0.601  -1.655  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.417  -2.072  -0.101  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.188  -0.951   1.272  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.884  -2.561  -0.980  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.861   0.970  -0.077  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.812   1.245   0.694  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.546   2.498  -1.498  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.816   2.070  -1.175  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.310  -0.030  -2.810  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   11
CONECT    5    6   26
CONECT    6    7    7    8
CONECT    8    9   27
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   23   28
CONECT   13   14
CONECT   14   15   21   29
CONECT   15   16   30   31
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   32
CONECT   20   33
CONECT   21   22   23   34
CONECT   22   35
CONECT   23   24   36
CONECT   24   37
END

HMDB0000218
     RDKit          3D
Orotidylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.9966    1.2401   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.8400   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.8879   -2.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.3715    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    0.3765    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.0667    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -0.0631    3.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.4763    2.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.4665    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.8838    1.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0368    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.0777   -0.6619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0918   -1.0005   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.4797   -0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2807   -1.0076    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -0.3491   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.9217    0.5448 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4540   -1.3045    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -2.2757   -0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    0.2625    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.0331   -0.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    1.7354   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.0744   -1.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0279    0.8202   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.9375   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    0.7217    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.8134    3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.6450   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.6015   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -2.0723   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -0.9513    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.5607   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.9697   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    1.2446    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.4985   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.0703   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -0.0298   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  4  1  0
 23 12  1  0
  3 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  6
 14 29  1  6
 15 30  1  0
 15 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  1
 22 35  1  0
 23 36  1  6
 24 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Carboxy-5'-uridylic acid	ChEBI
Orotidine 5'-(dihydrogen phosphate)	ChEBI
6-Carboxy-5'-uridylate	Generator
Orotidine 5'-(dihydrogen phosphoric acid)	Generator
Orotidylate	Generator
1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphono-b-D-Ribofuranosyl)-4-pyrimidinecarboxylate	HMDB
1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphono-b-D-Ribofuranosyl)-4-pyrimidinecarboxylic acid	HMDB
1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphono-beta-delta-Ribofuranosyl)-4-pyrimidinecarboxylate	HMDB
1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphono-beta-delta-Ribofuranosyl)-4-pyrimidinecarboxylic acid	HMDB
2,6-dioxo-3-(5-O-phosphono-beta-D-Ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid	HMDB
2,6-dioxo-3-(5-O-phosphono-beta-delta-Ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid	HMDB
5'-(Dihydrogen phosphate) 6-carboxy-uridine	HMDB
5'-(Dihydrogen phosphate) orotidine	HMDB
5'-OMP	HMDB
5'-Phosphate orotidine	HMDB
5-(Dihydrogen phosphate)orotidine	HMDB, MeSH
Ometoprim	HMDB
OMP	HMDB
OMP (nucleotide)	HMDB
Orotidine 5'-monophosphate	HMDB, MeSH
Orotidine 5'-phosphate	HMDB
Orotidine monophosphate	HMDB
Orotidine-5'-phosphate	HMDB
1,2,3,6-Tetrahydro-2,6-dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-4-pyrimidinecarboxylic acid	HMDB
1,2,3,6-Tetrahydro-2,6-dioxo-3-(5-O-phosphono-β-D-ribofuranosyl)-4-pyrimidinecarboxylic acid	HMDB
5’-OMP	HMDB
Orotidine 5’-monophosphate	HMDB
Orotidylic acid	HMDB

Chemical Formula

C₁₀H₁₃N₂O₁₁P

Average Molecular Weight

368.1908

Monoisotopic Molecular Weight

368.02569578

IUPAC Name

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Traditional Name

6-carboxy-5'-uridylic acid

CAS Registry Number

2149-82-8

SMILES

O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O

InChI Identifier

InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

InChI Key

KYOBSHFOBAOFBF-XVFCMESISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside monophosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Pyrimidine-6-carboxylic acid or derivatives
Pyrimidine-6-carboxylic acid
Hydropyrimidine carboxylic acid derivative
Monoalkyl phosphate
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Urea
Lactam
1,2-diol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine ribonucleoside 5'-monophosphate (CHEBI:15842 )

Ontology

Not Available

Prostate (HMDB: HMDB0000218)

Non-excretory biofluid

Biofluid or Excreta

Prostate Tissue (PMID: 19212411)

Cellular substructure

Cytoplasm (HMDB: HMDB0000218)

Source

Exogenous

Exogenous (HMDB: HMDB0000218)

Endogenous

Endogenous (HMDB: HMDB0000218)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Pyrimidine Metabolism (PathBank: SMP0087340)
Glycine and Serine Metabolism (PathBank: SMP0087466)
Pyrimidine Metabolism (PathBank: SMP0002370)

Disease pathway

Sarcosinemia (PathBank: SMP0120521)
Beta-Ureidopropionase Deficiency (PathBank: SMP0120678)
Dihydropyrimidine Dehydrogenase Deficiency (DHPD) (PathBank: SMP0120694)
UMP Synthase Deficiency (Orotic Aciduria) (PathBank: SMP0120507)
Non-Ketotic Hyperglycinemia (PathBank: SMP0120534)
3-Phosphoglycerate Dehydrogenase Deficiency (PathBank: SMP0120872)
Dihydropyrimidinase Deficiency (PathBank: SMP0120473)
Dimethylglycine Dehydrogenase Deficiency (PathBank: SMP0120695)
Hyperglycinemia, Non-Ketotic (PathBank: SMP0120770)
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy) (PathBank: SMP0120530)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.61 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.74 m³·mol⁻¹	ChemAxon
Polarizability	29.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.181	31661259
DarkChem	[M-H]-	172.636	31661259
AllCCS	[M+H]+	176.32	32859911
AllCCS	[M-H]-	170.504	32859911
DeepCCS	[M+H]+	172.602	30932474
DeepCCS	[M-H]-	170.206	30932474
DeepCCS	[M-2H]-	203.606	30932474
DeepCCS	[M+Na]+	178.543	30932474
AllCCS	[M+H]+	176.3	32859911
AllCCS	[M+H-H2O]+	173.5	32859911
AllCCS	[M+NH4]+	178.9	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.3	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Orotidylic acid	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O	4128.1	Standard polar	33892256
Orotidylic acid	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O	2239.2	Standard non polar	33892256
Orotidylic acid	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O	3408.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Orotidylic acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O	2871.0	Semi standard non polar	33892256
Orotidylic acid,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C(C(=O)O)=CC(=O)[NH]C1=O	2845.8	Semi standard non polar	33892256
Orotidylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	2780.0	Semi standard non polar	33892256
Orotidylic acid,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@H](O)[C@@H]1O	3026.4	Semi standard non polar	33892256
Orotidylic acid,1TMS,isomer #5	C[Si](C)(C)N1C(=O)C=C(C(=O)O)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O	3003.9	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	2718.0	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #10	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3019.6	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@H](O)[C@@H]1O	3069.4	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C	2797.1	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O	2966.9	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O	2931.9	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	2697.4	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)[NH]C1=O	2955.0	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C)C1=O	2912.8	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2891.6	Semi standard non polar	33892256
Orotidylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	2849.6	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2698.0	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)[NH]C1=O	2952.7	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C)C1=O	2987.6	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2925.7	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2924.5	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #14	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3033.4	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2861.1	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	2810.7	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C	2911.3	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C	2892.3	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O	2964.3	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O	2995.8	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2841.5	Semi standard non polar	33892256
Orotidylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	2794.8	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2815.5	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3100.9	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3859.7	Standard polar	33892256
Orotidylic acid,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C)C1=O	3014.4	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C)C1=O	3169.6	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C)C1=O	3753.4	Standard polar	33892256
Orotidylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2961.2	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3121.7	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3808.8	Standard polar	33892256
Orotidylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2798.7	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3171.4	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4199.0	Standard polar	33892256
Orotidylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2911.9	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3104.7	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3646.4	Standard polar	33892256
Orotidylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2932.1	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3115.7	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3951.5	Standard polar	33892256
Orotidylic acid,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C	2924.5	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C	3119.8	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C	3632.2	Standard polar	33892256
Orotidylic acid,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C	2982.0	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C	3161.7	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C	3959.7	Standard polar	33892256
Orotidylic acid,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O	3025.9	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O	3164.5	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O	3723.2	Standard polar	33892256
Orotidylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2881.5	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3107.7	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3674.1	Standard polar	33892256
Orotidylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2912.4	Semi standard non polar	33892256
Orotidylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3118.8	Standard non polar	33892256
Orotidylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3970.5	Standard polar	33892256
Orotidylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2869.4	Semi standard non polar	33892256
Orotidylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3069.5	Standard non polar	33892256
Orotidylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3474.3	Standard polar	33892256
Orotidylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2934.0	Semi standard non polar	33892256
Orotidylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3102.6	Standard non polar	33892256
Orotidylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3693.1	Standard polar	33892256
Orotidylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3011.9	Semi standard non polar	33892256
Orotidylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3090.9	Standard non polar	33892256
Orotidylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3522.2	Standard polar	33892256
Orotidylic acid,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C	3024.0	Semi standard non polar	33892256
Orotidylic acid,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C	3134.9	Standard non polar	33892256
Orotidylic acid,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C	3524.9	Standard polar	33892256
Orotidylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2992.1	Semi standard non polar	33892256
Orotidylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3094.2	Standard non polar	33892256
Orotidylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3551.2	Standard polar	33892256
Orotidylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3013.5	Semi standard non polar	33892256
Orotidylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3064.8	Standard non polar	33892256
Orotidylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3380.8	Standard polar	33892256
Orotidylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O	3103.2	Semi standard non polar	33892256
Orotidylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C(C(=O)O)=CC(=O)[NH]C1=O	3078.8	Semi standard non polar	33892256
Orotidylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3056.7	Semi standard non polar	33892256
Orotidylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@H](O)[C@@H]1O	3244.0	Semi standard non polar	33892256
Orotidylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=O)C=C(C(=O)O)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O	3195.7	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3180.7	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3443.7	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@H](O)[C@@H]1O	3470.9	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3221.5	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O	3382.1	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O	3363.0	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3158.5	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)[NH]C1=O	3372.1	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3344.0	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3357.5	Semi standard non polar	33892256
Orotidylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3322.2	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3376.5	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)[NH]C1=O	3595.7	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3633.1	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3591.0	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3606.5	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3680.1	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3532.0	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3505.1	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3523.6	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3537.8	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O	3593.5	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O	3638.0	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3528.0	Semi standard non polar	33892256
Orotidylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3492.0	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3745.0	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3801.6	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4050.6	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3885.8	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3861.7	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3991.3	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3844.4	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3802.2	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4020.9	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3728.4	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3899.6	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4254.9	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3790.7	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3762.1	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3913.7	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3834.1	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3851.6	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4093.0	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3768.1	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3784.6	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)[NH]C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3901.4	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3831.2	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	3894.6	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	4104.3	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O	3888.8	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O	3857.9	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C(C(=O)O)=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]1O	3961.7	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3781.6	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3763.2	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C(=O)N1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3942.1	Standard polar	33892256
Orotidylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3828.3	Semi standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3850.6	Standard non polar	33892256
Orotidylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4108.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9512000000-a3f8062edabfeda1eaa8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0002-9221230000-0c722324f49458fdfb65	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Orotidylic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 10V, Positive-QTOF	splash10-0a4i-0914000000-3337770bad1b3ba8486c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 20V, Positive-QTOF	splash10-0a4i-1911000000-f94acf2aa5da3364c517	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 40V, Positive-QTOF	splash10-0a4l-5900000000-81a1aba75871162fc05b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 10V, Negative-QTOF	splash10-0axv-8917000000-d1de3bc4514e88dd288c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 20V, Negative-QTOF	splash10-056r-9701000000-13540f203bff602cb8f5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 40V, Negative-QTOF	splash10-004i-9200000000-2bf7c464e9b79ae5c6a9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 10V, Negative-QTOF	splash10-014i-2009000000-9ea216a0949682e0fe1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 20V, Negative-QTOF	splash10-004i-9101000000-fef21032aec9be94593f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 40V, Negative-QTOF	splash10-004i-9200000000-8b5f1e6eeb57e5800b69	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 10V, Positive-QTOF	splash10-01b9-0977000000-d51bb310da0232d1c1bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 20V, Positive-QTOF	splash10-0cdi-0930000000-504b86c3d067b5715b14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Orotidylic acid 40V, Positive-QTOF	splash10-05mk-4900000000-c8b6c09c13fc530cdcc4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Prostate Tissue

Tissue Locations

Prostate

Pathways

Name	SMPDB/PathBank	KEGG
Pyrimidine metabolism	Not Available
Beta Ureidopropionase Deficiency		Not Available
UMP Synthase Deficiency (Orotic Aciduria)		Not Available
Dihydropyrimidinase Deficiency		Not Available
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Prostate Tissue	Detected and Quantified	0.5 (0.0-1.0) umol/g tissue	Adult (>18 years old)	Both	Prostate Cancer	19212411	details

Associated Disorders and Diseases

Disease References

Prostate cancer

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Associated OMIM IDs

176807 (Prostate cancer)

External Links

DrugBank ID

DB02957

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031073

KNApSAcK ID

Not Available

Chemspider ID

141140

KEGG Compound ID

C01103

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Orotidine 5'-monophosphate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15842

Food Biomarker Ontology

Not Available

VMH ID

OROT5P

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Ueda, Tohru; Yamamoto, Miyako; Yamane, Akira; Imazawa, Masaoki; Inoue, Hideo. Nucleosides and nucleotides. XXIII. Conversion of uridine nucleotides to the 6-cyano derivatives: synthesis of orotidylic acid. Journal of Carbohydrates, Nucleosides, Nucleotides (1978), 5(3), 261-71.

Material Safety Data Sheet (MSDS)

Not Available

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Traut TW: Uridine-5'-phosphate synthase: evidence for substrate cycling involving this bifunctional protein. Arch Biochem Biophys. 1989 Jan;268(1):108-15. [PubMed:2912371 ]

Enzymes

Enzyme Details

1. Uridine 5'-monophosphate synthase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: UMPS
Uniprot ID:: P11172
Molecular weight:: 52221.075

Reactions

Orotidylic acid + Pyrophosphate → Orotic acid + Phosphoribosyl pyrophosphate	details
Orotidylic acid → Uridine 5'-monophosphate + CO(2)	details
Orotidylic acid → Uridine 5'-monophosphate + Carbon dioxide	details

Showing metabocard for Orotidylic acid (HMDB0000218)

MOL for HMDB0000218 (Orotidylic acid)

3D MOL for HMDB0000218 (Orotidylic acid)

3D SDF for HMDB0000218 (Orotidylic acid)

3D-SDF for HMDB0000218 (Orotidylic acid)

PDB for HMDB0000218 (Orotidylic acid)

3D PDB for HMDB0000218 (Orotidylic acid)

SMILES for HMDB0000218 (Orotidylic acid)

INCHI for HMDB0000218 (Orotidylic acid)

Structure for HMDB0000218 (Orotidylic acid)

3D Structure for HMDB0000218 (Orotidylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions