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Showing metabocard for Esterase (HMDB0302632)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:16:52 UTC
Update Date2021-09-23 19:16:53 UTC
HMDB IDHMDB0302632
Secondary Accession NumbersNone
Metabolite Identification
Common NameEsterase
DescriptionEsterase belongs to alkaloids and derivatives class of compounds. Those are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic propertiesand is also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Esterase can be found in a number of food items such as fig, cabbage, wild leek, and white cabbage, which makes esterase a potential biomarker for the consumption of these food products. A wide range of different esterases exist that differ in their substrate specificity, their protein structure, and their biological function .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302632 (Esterase)

  Mrv0541 02241221082D          

 12 11  0  0  0  0            999 V2000
    0.6495    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302632 (Esterase)

HMDB0302632
     RDKit          3D
Esterase
 26 25  0  0  0  0  0  0  0  0999 V2000
    0.7644    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    0.3089    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.6737    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -0.2958    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.4932    0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.0685   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.1605   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    1.2867   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    0.6161   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -0.7447    0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -1.0544    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.1511   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.8897   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.5415    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.7829    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    2.0030   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    2.3463   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    0.7666   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    1.2085    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.6769   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -2.0289    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -1.0758    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -0.2778    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -2.0313    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.4741   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  6  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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3D SDF for HMDB0302632 (Esterase)

  Mrv0541 02241221082D          

 12 11  0  0  0  0            999 V2000
    0.6495    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302632

> <DATABASE_NAME>
hmdb

> <SMILES>
Br.COC(=O)C1=CCCN(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H

> <INCHI_KEY>
AXOJRQLKMVSHHZ-UHFFFAOYSA-N

> <FORMULA>
C8H14BrNO2

> <MOLECULAR_WEIGHT>
236.106

> <EXACT_MASS>
235.020791344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.100939880531236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide

> <JCHEM_LOGP>
0.6488026606666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.225681392301013

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
43.861

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arecoline hydrobromide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302632 (Esterase)

HMDB0302632
     RDKit          3D
Esterase
 26 25  0  0  0  0  0  0  0  0999 V2000
    0.7644    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    0.3089    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.6737    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -0.2958    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.4932    0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.0685   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.1605   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    1.2867   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    0.6161   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -0.7447    0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -1.0544    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.1511   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.8897   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    0.5415    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.7829    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    2.0030   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    2.3463   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    0.7666   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    1.2085    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.6769   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -2.0289    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -1.0758    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -0.2778    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -2.0313    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.4741   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  6  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0302632 (Esterase)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.212   3.640   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.212   2.100   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.546   1.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.546  -0.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.212  -0.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.121  -0.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.121   1.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.455  -0.980   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.789  -0.210   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.455  -2.520   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.789  -3.290   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0       6.726   0.000   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0302632 (Esterase)

COMPND    HMDB0302632
HETATM    1 BR1  UNL     1       0.764   0.000   0.000  1.00  0.00          BR  
HETATM    2  C1  UNL     1       3.973   0.309   0.528  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.679   0.674   0.085  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.716  -0.296   0.015  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.014  -1.493   0.349  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.352  -0.069  -0.420  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.005   1.161  -0.774  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.426   1.287  -1.207  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.266   0.616  -0.147  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.931  -0.745   0.073  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.039  -1.054   1.488  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.664  -1.151  -0.481  1.00  0.00           C  
HETATM   13  H1  UNL     1      -0.764   0.000   0.000  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.743   0.890  -0.017  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.021   0.541   1.627  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.122  -0.783   0.401  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.684   2.003  -0.758  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.651   2.346  -1.281  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.562   0.767  -2.189  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.186   1.209   0.790  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.339   0.677  -0.484  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.539  -2.029   1.636  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.991  -1.076   1.892  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.633  -0.278   2.034  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.308  -2.031   0.089  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.773  -1.474  -1.540  1.00  0.00           H  
CONECT    1   13
CONECT    2    3   14   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   12
CONECT    7    8   17
CONECT    8    9   18   19
CONECT    9   10   20   21
CONECT   10   11   12
CONECT   11   22   23   24
CONECT   12   25   26
END
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SMILES for HMDB0302632 (Esterase)

Br.COC(=O)C1=CCCN(C)C1
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INCHI for HMDB0302632 (Esterase)

InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H14BrNO2
Average Molecular Weight236.106
Monoisotopic Molecular Weight235.020791344
IUPAC Namemethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide
Traditional Namearecoline hydrobromide
CAS Registry NumberNot Available
SMILES
Br.COC(=O)C1=CCCN(C)C1
InChI Identifier
InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
InChI KeyAXOJRQLKMVSHHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Hydropyridine
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrobromide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.65ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.86 m³·mol⁻¹ChemAxon
Polarizability17.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 10V, Negative-QTOFsplash10-001i-0090000000-2581aba854ff05ed80a32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 20V, Negative-QTOFsplash10-001i-0090000000-2581aba854ff05ed80a32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 40V, Negative-QTOFsplash10-001i-0090000000-2581aba854ff05ed80a32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 10V, Positive-QTOFsplash10-000i-0090000000-a3914ab3e6c9d223cb532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 20V, Positive-QTOFsplash10-000i-0090000000-a3914ab3e6c9d223cb532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esterase 40V, Positive-QTOFsplash10-000i-0090000000-a3914ab3e6c9d223cb532016-06-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005473
KNApSAcK IDNot Available
Chemspider ID8942
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9301
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available