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Showing metabocard for xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid (HMDB0035514)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:31:28 UTC
Update Date2023-02-21 17:24:49 UTC
HMDB IDHMDB0035514
Secondary Accession Numbers
  • HMDB35514
Metabolite Identification
Common Namexi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid
Descriptionxi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid, also known as 2-oxindol-3-yl-acetic acid or oxindole-3-acetate, belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid has been detected, but not quantified in, several different foods, such as brassicas, breakfast cereal, cereals and cereal products, fats and oils, and fruits. This could make XI-2,3-dihydro-2-oxo-1H-indole-3-acetic acid a potential biomarker for the consumption of these foods. xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid.
Structure
Data?1677000289
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035514 (xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid)

  Mrv1652305171800302D          

 14 15  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10  2  1  0  0  0  0
  9  4  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035514 (xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid)

HMDB0094657
     RDKit          3D
2-Oxindole-3-acetate
 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.9166   -1.2676   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.0551   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.1168    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    0.2785    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.7448   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    2.1121   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    3.1691   -0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.1291    0.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.8605    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.4285    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -0.8791    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.7509   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.3257   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.0030   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -2.6362    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.3220    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    1.0680   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.8154   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    3.9555    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    1.1233    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.2028    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -2.7748   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.9946   -0.9654 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0035514 (xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid)

  Mrv1652305171800302D          

 14 15  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10  2  1  0  0  0  0
  9  4  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035514

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1C(O)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
ILGMGHZPXRDCCS-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3

> <MOLECULAR_WEIGHT>
191.1834

> <EXACT_MASS>
191.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.767883193047002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-3H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.4668200356666665

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.7541057142843

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7374778267910145

> <JCHEM_PKA_STRONGEST_BASIC>
0.8313455880067988

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
51.1809

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-3H-indol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035514 (xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid)

HMDB0094657
     RDKit          3D
2-Oxindole-3-acetate
 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.9166   -1.2676   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.0551   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.1168    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    0.2785    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.7448   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    2.1121   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    3.1691   -0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.1291    0.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.8605    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.4285    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -0.8791    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.7509   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.3257   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.0030   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -2.6362    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.3220    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    1.0680   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.8154   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    3.9555    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    1.1233    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.2028    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -2.7748   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.9946   -0.9654 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0035514 (xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.333  -5.798   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.887  -3.189   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    4                                                  
CONECT   10    9   11    2                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0035514 (xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid)

COMPND    HMDB0035514
HETATM    1  O1  UNL     1       2.010   2.075   0.844  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.275   1.328  -0.105  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.067   1.817  -1.173  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.834  -0.040  -0.225  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.809  -0.521   0.749  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.601  -1.984   0.444  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.690  -2.857   0.522  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.590  -2.181   0.154  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.379  -1.009   0.198  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.745  -0.830  -0.052  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.313   0.419   0.064  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.506   1.473   0.431  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.147   1.279   0.678  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.553   0.028   0.565  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.805   2.465  -0.887  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.502  -0.253  -1.275  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.729  -0.699  -0.078  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.166  -0.470   1.774  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.888  -3.565  -0.157  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.391  -1.650  -0.341  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.365   0.593  -0.122  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.863   2.480   0.547  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.523   2.102   0.975  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   14   18
CONECT    6    7    8    8
CONECT    7   19
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   14   14   23
END
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SMILES for HMDB0035514 (xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid)

OC(=O)CC1C(O)=NC2=CC=CC=C12
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INCHI for HMDB0035514 (xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid)

InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Oxindol-3-yl-acetic acidChEBI
Oxindole-3-acetic acidChEBI
2-Oxindol-3-yl-acetateGenerator
Oxindole-3-acetateGenerator
XI-2,3-dihydro-2-oxo-1H-indole-3-acetateGenerator
2-(2-oxo-3-Indolinyl)acetic acidHMDB
2-Hydroxy-1H-indole-3-acetic acidHMDB
2-Oxindole-3-acetateGenerator
2-Oxindole-3-acetic acidMeSH
Chemical FormulaC10H9NO3
Average Molecular Weight191.1834
Monoisotopic Molecular Weight191.058243159
IUPAC Name2-(2-hydroxy-3H-indol-3-yl)acetic acid
Traditional Name(2-hydroxy-3H-indol-3-yl)acetic acid
CAS Registry Number2971-31-5
SMILES
OC(=O)CC1C(O)=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)
InChI KeyILGMGHZPXRDCCS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolyl carboxylic acid derivative
  • Indole
  • Dihydroindole
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point146 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility11880 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014206
KNApSAcK IDC00054677
Chemspider ID2338343
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3080590
PDB IDNot Available
ChEBI ID133221
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1850381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .