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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-18 08:46:24 UTC

Update Date

2022-09-22 17:43:47 UTC

HMDB ID

HMDB0001930

Secondary Accession Numbers

HMDB0005003
HMDB01930
HMDB05003

Metabolite Identification

Common Name

Ranitidine

Description

Ranitidine (CAS: 66357-35-5) is a non-imidazole blocker of histamine receptors that mediate gastric secretion (H2 receptors). It is used to treat gastrointestinal ulcers (PubChem). Ranitidine is a histamine H2-receptor antagonist that inhibits stomach acid production and is commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD). It is currently marketed by GlaxoSmithKline under the trade name Zantac (Wikipedia ).

Structure

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

HMDB0001930
     RDKit          3D
Ranitidine
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.1069    1.3083    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.9256    0.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.3613   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -0.7231   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    0.1918   -1.7152 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.7746    1.1799   -2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732    0.0091   -1.6066 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7029   -1.3063    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -1.7645   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -0.6874   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.1422    1.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    1.1268    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.5310    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.5386   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -0.1089   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -0.4794    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.1907    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118   -0.3898    0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    0.6790    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272   -0.1321   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.0703    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    1.9857    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    0.4060    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    1.8430    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    1.5918    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -1.7137   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.6435    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -2.5826    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -2.2059   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -1.0932   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.1409   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.0272    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4142    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.9546   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.2845   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -1.7280    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -2.0150   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    1.4444    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162    1.1897    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    0.2203    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    0.9153   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -0.8044   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.4469   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
M  CHG  2   5   1   7  -1
M  END

  Mrv1652309251918492D          

 21 21  0  0  0  0            999 V2000
    2.1687   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -1.8941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -1.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -2.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -2.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -0.6565    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2500    0.1684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  9  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
HMDB0001930

> <DATABASE_NAME>
hmdb

> <SMILES>
CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

> <INCHI_KEY>
VMXUWOKSQNHOCA-UKTHLTGXSA-N

> <FORMULA>
C13H22N4O3S

> <MOLECULAR_WEIGHT>
314.404

> <EXACT_MASS>
314.14126128

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.694010468429425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.9907784663333329

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.796122506041848

> <JCHEM_POLAR_SURFACE_AREA>
83.58000000000001

> <JCHEM_REFRACTIVITY>
94.1488

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ranitidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001930
     RDKit          3D
Ranitidine
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.1069    1.3083    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.9256    0.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.3613   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -0.7231   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    0.1918   -1.7152 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.7746    1.1799   -2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732    0.0091   -1.6066 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7029   -1.3063    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -1.7645   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -0.6874   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.1422    1.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    1.1268    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.5310    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.5386   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -0.1089   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -0.4794    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.1907    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118   -0.3898    0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    0.6790    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272   -0.1321   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.0703    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    1.9857    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    0.4060    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    1.8430    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    1.5918    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -1.7137   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.6435    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -2.5826    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -2.2059   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -1.0932   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.1409   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.0272    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4142    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.9546   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.2845   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -1.7280    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -2.0150   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    1.4444    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162    1.1897    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    0.2203    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    0.9153   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -0.8044   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.4469   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
M  CHG  2   5   1   7  -1
M  END

HEADER    PROTEIN                                 25-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-19         0                                  
HETATM    1  C   UNK     0       4.048  -2.071   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.588  -2.071   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.818  -4.441   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.064  -3.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -4.306   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.065  -4.306   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       8.731  -3.536   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      11.399  -3.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.572  -3.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.239  -4.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.428  -4.306   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.905  -3.536   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.905  -1.996   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.732  -4.306   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      14.066  -3.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.066  -1.996   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.400  -4.306   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.734  -3.536   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      15.400  -1.226   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0      15.400   0.314   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      16.734  -1.996   0.000  0.00  0.00           O+0
CONECT    1    9    2                                                       
CONECT    2    1    4                                                       
CONECT    3    9    4                                                       
CONECT    4    3    2    5                                                  
CONECT    5    4    7                                                       
CONECT    6    7    8                                                       
CONECT    7    5    6                                                       
CONECT    8    6   14                                                       
CONECT    9    3    1   10                                                  
CONECT   10    9   12                                                       
CONECT   11   12                                                            
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   19                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   16   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0001930
HETATM    1  C1  UNL     1       6.107   1.308   1.090  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.841   0.926   0.487  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.620  -0.361  -0.069  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.296  -0.723  -1.150  1.00  0.00           C  
HETATM    5  N2  UNL     1       6.219   0.192  -1.715  1.00  0.00           N1+
HETATM    6  O1  UNL     1       5.775   1.180  -2.323  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.573   0.009  -1.607  1.00  0.00           O1-
HETATM    8  N3  UNL     1       3.703  -1.306   0.467  1.00  0.00           N  
HETATM    9  C4  UNL     1       2.577  -1.764  -0.285  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.531  -0.687  -0.507  1.00  0.00           C  
HETATM   11  S1  UNL     1       0.949  -0.142   1.120  1.00  0.00           S  
HETATM   12  C6  UNL     1      -0.340   1.127   0.991  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.571   0.531   0.364  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.826   0.539  -0.989  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.050  -0.109  -1.112  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.485  -0.479   0.143  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.737  -1.191   0.450  1.00  0.00           C  
HETATM   18  N4  UNL     1      -5.912  -0.390   0.478  1.00  0.00           N  
HETATM   19  C12 UNL     1      -5.928   0.679   1.421  1.00  0.00           C  
HETATM   20  C13 UNL     1      -6.527  -0.132  -0.781  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.563  -0.070   0.977  1.00  0.00           O  
HETATM   22  H1  UNL     1       6.694   1.986   0.459  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.687   0.406   1.391  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.874   1.843   2.031  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.034   1.592   0.438  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.149  -1.714  -1.609  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.903  -1.644   1.441  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.066  -2.583   0.263  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.872  -2.206  -1.276  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.679  -1.093  -1.080  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.016   0.141  -1.062  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.003   2.027   0.480  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.617   1.414   2.025  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.213   0.955  -1.775  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.561  -0.284  -2.047  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.681  -1.728   1.440  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.923  -2.015  -0.290  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.156   1.444   1.283  1.00  0.00           H  
HETATM   39  H18 UNL     1      -6.916   1.190   1.359  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.906   0.220   2.445  1.00  0.00           H  
HETATM   41  H20 UNL     1      -6.547   0.915  -1.097  1.00  0.00           H  
HETATM   42  H21 UNL     1      -6.100  -0.804  -1.565  1.00  0.00           H  
HETATM   43  H22 UNL     1      -7.606  -0.447  -0.705  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6    7
CONECT    8    9   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12
CONECT   12   13   32   33
CONECT   13   14   14   21
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   21
CONECT   17   18   36   37
CONECT   18   19   20
CONECT   19   38   39   40
CONECT   20   41   42   43
END

HMDB0001930
     RDKit          3D
Ranitidine
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.1069    1.3083    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.9256    0.4870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.3613   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -0.7231   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    0.1918   -1.7152 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.7746    1.1799   -2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5732    0.0091   -1.6066 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7029   -1.3063    0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -1.7645   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -0.6874   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.1422    1.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    1.1268    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.5310    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.5386   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -0.1089   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -0.4794    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.1907    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118   -0.3898    0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    0.6790    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272   -0.1321   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.0703    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    1.9857    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    0.4060    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    1.8430    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    1.5918    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -1.7137   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.6435    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -2.5826    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -2.2059   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -1.0932   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.1409   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.0272    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4142    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.9546   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.2845   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -1.7280    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -2.0150   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    1.4444    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162    1.1897    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    0.2203    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    0.9153   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -0.8044   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -0.4469   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
M  CHG  2   5   1   7  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ranitidina	ChEBI
Ranitidinum	ChEBI
2-(Benzhydryloxy)-N,N-dimethylethylamine	HMDB
2-Diphenylmethoxy-N,N-demthylethanamine	HMDB
alpha-(2-Dimethylaminoethoxy)diphenylmethane	HMDB
beta-Dimethylaminoethanol diphenylmethyl ether	HMDB
beta-Dimethylaminoethyl benzhydryl ether	HMDB
Difenhidramina	HMDB
Diphenhydraminum	HMDB
N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine	HMDB
O-Benzhydryldimethylaminoethanol	HMDB
Restamin	HMDB
a-(2-Dimethylaminoethoxy)diphenylmethane	HMDB
Α-(2-dimethylaminoethoxy)diphenylmethane	HMDB
b-Dimethylaminoethanol diphenylmethyl ether	HMDB
Β-dimethylaminoethanol diphenylmethyl ether	HMDB
b-Dimethylaminoethyl benzhydryl ether	HMDB
Β-dimethylaminoethyl benzhydryl ether	HMDB
Benadryl	HMDB
Dobacen	HMDB
Bendylate	HMDB
Dimedrolum	HMDB
Alledryl	HMDB
Allergan	HMDB
Allergina	HMDB
Benzantin	HMDB
Difenhydramine	HMDB
Dimedrol	HMDB
Dimethylamine benzhydryl ester	HMDB
Diphamine	HMDB
Diphantine	HMDB
Allerdryl	HMDB
Benzhydramine	HMDB
Benhydramin	HMDB
Diphenhydramine citrate (1:1)	HMDB
Diphenylhydramine	HMDB
2-Diphenylmethoxy-N,N-dimethylethylamine	HMDB
Benylin	HMDB
Diphenylhydramin	HMDB
Citrate, diphenhydramine	HMDB
Diphenhydramine citrate	HMDB
Diphenhydramine hydrochloride	HMDB
Dormin	HMDB
Hydrochloride, diphenhydramine	HMDB
Achedos	HMDB
Acidex	HMDB
Atural	HMDB
Axoban	HMDB
Coralen	HMDB
Curan	HMDB
Duractin	HMDB
Ezopta	HMDB
Gastrial	HMDB
Gastrosedol	HMDB
Istomar	HMDB
Logast	HMDB
Mauran	HMDB
Microtid	HMDB
Ptinolin	HMDB
Quantor	HMDB
Quicran	HMDB
Radinat	HMDB
Randin	HMDB
Ranidine	HMDB
Ranin	HMDB
Raniogas	HMDB
Ranisen	HMDB
Raniter	HMDB
Ranitidine (form I and form II)	HMDB
Ranitidine base	HMDB
Ranitidine HCL 1/2 type	HMDB
Ranitiget	HMDB
Rantacid	HMDB
Rantidine	HMDB
Ratic	HMDB
Raticina	HMDB
RND	HMDB
Sampep	HMDB
Taural	HMDB
Ul-pep	HMDB
Ulceranin	HMDB
Urantac	HMDB
Verlost	HMDB
Vesyca	HMDB
Vizerul	HMDB
Weichilin	HMDB
Weidos	HMDB
Xanidine	HMDB
Zantab	HMDB
ZANTAC	HMDB
Zantadin	HMDB
Hydrochloride, ranitidine	HMDB
Ranitidin	HMDB
Biotidin	HMDB
Ranitidine hydrochloride	HMDB
Sostril	HMDB
N (2-(((5-((Dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine	HMDB
Zantic	HMDB
(e)-Ranitidine	HMDB
Ranitidine	HMDB

Chemical Formula

C₁₃H₂₂N₄O₃S

Average Molecular Weight

314.404

Monoisotopic Molecular Weight

314.14126128

IUPAC Name

dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine

Traditional Name

ranitidine

CAS Registry Number

82530-72-1

SMILES

CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O

InChI Identifier

InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

InChI Key

VMXUWOKSQNHOCA-UKTHLTGXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Furan
Heteroaromatic compound
C-nitro compound
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Secondary aliphatic amine
Organic oxoazanium
Secondary amine
Thioether
Sulfenyl compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic zwitterion
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:8776 )
tertiary amino compound (CHEBI:8776 )
furans (CHEBI:8776 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 11545397)

Organ

Placenta (HMDB: HMDB0001930)

Source

Exogenous

Exogenous (HMDB: HMDB0001930)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Ranitidine Action Pathway (HMDB: HMDB0001930)
Ranitidine Action Pathway (PathBank: SMP0000230)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001930)

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	1.93	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	166.982	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000695

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.99	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	94.15 m³·mol⁻¹	ChemAxon
Polarizability	33.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	172.462	32859911
AllCCS	[M-H]-	174.128	32859911
DeepCCS	[M+H]+	167.78	30932474
DeepCCS	[M-H]-	164.327	30932474
DeepCCS	[M-2H]-	199.903	30932474
DeepCCS	[M+Na]+	176.194	30932474
AllCCS	[M+H]+	172.5	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.1	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	174.1	32859911
AllCCS	[M+Na-2H]-	174.8	32859911
AllCCS	[M+HCOO]-	175.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ranitidine	CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O	3255.4	Standard polar	33892256
Ranitidine	CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O	2113.5	Standard non polar	33892256
Ranitidine	CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O	2692.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ranitidine,1TMS,isomer #1	CN(C)CC1=CC=C(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)O1	2760.9	Semi standard non polar	33892256
Ranitidine,1TMS,isomer #1	CN(C)CC1=CC=C(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)O1	2499.7	Standard non polar	33892256
Ranitidine,1TMS,isomer #1	CN(C)CC1=CC=C(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)O1	3560.8	Standard polar	33892256
Ranitidine,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(CN(C)C)O1)[Si](C)(C)C	2728.2	Semi standard non polar	33892256
Ranitidine,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(CN(C)C)O1)[Si](C)(C)C	2522.0	Standard non polar	33892256
Ranitidine,1TMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(CN(C)C)O1)[Si](C)(C)C	3619.3	Standard polar	33892256
Ranitidine,2TMS,isomer #1	CN(C)CC1=CC=C(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)O1	2684.6	Semi standard non polar	33892256
Ranitidine,2TMS,isomer #1	CN(C)CC1=CC=C(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)O1	2683.7	Standard non polar	33892256
Ranitidine,2TMS,isomer #1	CN(C)CC1=CC=C(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)O1	3102.2	Standard polar	33892256
Ranitidine,1TBDMS,isomer #1	CN(C)CC1=CC=C(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)O1	2941.6	Semi standard non polar	33892256
Ranitidine,1TBDMS,isomer #1	CN(C)CC1=CC=C(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)O1	2722.7	Standard non polar	33892256
Ranitidine,1TBDMS,isomer #1	CN(C)CC1=CC=C(CSCCN/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)O1	3574.5	Standard polar	33892256
Ranitidine,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(CN(C)C)O1)[Si](C)(C)C(C)(C)C	2921.5	Semi standard non polar	33892256
Ranitidine,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(CN(C)C)O1)[Si](C)(C)C(C)(C)C	2735.0	Standard non polar	33892256
Ranitidine,1TBDMS,isomer #2	CN/C(=C\[N+](=O)[O-])N(CCSCC1=CC=C(CN(C)C)O1)[Si](C)(C)C(C)(C)C	3604.8	Standard polar	33892256
Ranitidine,2TBDMS,isomer #1	CN(C)CC1=CC=C(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3099.3	Semi standard non polar	33892256
Ranitidine,2TBDMS,isomer #1	CN(C)CC1=CC=C(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3006.0	Standard non polar	33892256
Ranitidine,2TBDMS,isomer #1	CN(C)CC1=CC=C(CSCCN(/C(=C/[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1	3217.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ranitidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-4920000000-0ff56d86c0b8ad4464b8	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ranitidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-01ot-7906000000-d0c73cd55f0c88b5292c	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-004j-2900000000-72810aa2bdb337010c71	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0f92-3900000000-4984706aec6a10a3a701	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF	splash10-03di-0009000000-3a9ffadb8ced05c4f2f1	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF	splash10-006x-0900000000-26410712c1d9fca3970f	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF	splash10-02ml-0900000000-b8d8d8a38eb5ff79811d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOF	splash10-03di-2900000000-417be0cb4c8a324c3ae4	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOF	splash10-03di-5900000000-ca80edf051507a622e91	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-014i-0009000000-e8f56e6282043759674e	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-00vi-0933000000-aaee0f5a149286ba8834	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-0059-1900000000-52e4e1bcfef85a6bafea	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-0faj-2900000000-e412e77b79750d8bb513	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-0uea-4900000000-76d786153c89ecf65f8c	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-00fr-0930000000-01f54848489d6a7b4da4	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-00di-0970000000-49b8e0b710b97f5d5da6	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-00kf-0900000000-cf634d229fba340e6e3b	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-001i-0900000000-09008c251fc8dd33b8bf	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-00e9-4900000000-350ded3a1f334f8103b1	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-052f-0900000000-14196f34248aa3cac7fc	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-0f79-0900000000-0a386c1d346e41534469	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ranitidine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-0udi-0900000000-4296a8171c03e3b2b689	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranitidine 10V, Positive-QTOF	splash10-014i-0009000000-8f1190f23bd90f0c3b38	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranitidine 20V, Positive-QTOF	splash10-0a4i-1549000000-af62393506f3591718fb	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranitidine 40V, Positive-QTOF	splash10-03fr-5900000000-95db7e388662e86b0520	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ranitidine 10V, Negative-QTOF	splash10-03di-1109000000-0f5426155ce76257c4a2	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Placenta

Pathways

Name	SMPDB/PathBank	KEGG
Ranitidine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	7.3 (0.63-16.0) uM	Adult (>18 years old)	Both	Normal	11545397	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00863

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022747

KNApSAcK ID

Not Available

Chemspider ID

2272523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ranitidine

METLIN ID

Not Available

PubChem Compound

3001055

PDB ID

Not Available

ChEBI ID

8776

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

Enzyme Details

2. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

Enzyme Details

3. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

Enzyme Details

4. Histamine H2 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The H2 subclass of histamine receptors mediates gastric acid secretion. Also appears to regulate gastrointestinal motility and intestinal secretion. Possible role in regulating cell growth and differentiation. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase and, through a separate G protein-dependent mechanism, the phosphoinositide/protein kinase (PKC) signaling pathway
Gene Name:: HRH2
Uniprot ID:: P25021
Molecular weight:: 40097.7

Showing metabocard for Ranitidine (HMDB0001930)

MOL for HMDB0001930 (Ranitidine)

3D MOL for HMDB0001930 (Ranitidine)

3D SDF for HMDB0001930 (Ranitidine)

3D-SDF for HMDB0001930 (Ranitidine)

PDB for HMDB0001930 (Ranitidine)

3D PDB for HMDB0001930 (Ranitidine)

SMILES for HMDB0001930 (Ranitidine)

INCHI for HMDB0001930 (Ranitidine)

Structure for HMDB0001930 (Ranitidine)

3D Structure for HMDB0001930 (Ranitidine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes