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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:16:49 UTC

Update Date

2022-03-07 02:53:45 UTC

HMDB ID

HMDB0033542

Secondary Accession Numbers

HMDB33542

Metabolite Identification

Common Name

Gomphidic acid

Description

Gomphidic acid, also known as gomphidate, belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety. Gomphidic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make gomphidic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gomphidic acid.

Structure

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


  Mrv0541 05061307112D          

 27 29  0  0  0  0            999 V2000
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0033542
     RDKit          3D
Gomphidic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.5003    2.8961    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.2307    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.6974    0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.6629    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    1.7652    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    3.0392    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    3.9849    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.1671    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.6458    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    0.2247    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.7964    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -1.4185   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -2.4439   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.0163   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.0163   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    0.5105    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.7340   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    0.8334    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    0.0378   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.0218    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.6927    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.7460    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -1.4031   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902   -2.1313   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -1.4134   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -2.1352   -2.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.6731   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    3.0537    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.7164    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -1.0798    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -3.4147   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -1.5154   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.3374   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.1255   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.5663    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.2184    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657   -2.6666   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -2.1116   -3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -0.6716   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 18  2  1  0
 27 19  1  0
 15  9  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 22 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  1  0
M  END


  Mrv0541 05061307112D          

 27 29  0  0  0  0            999 V2000
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033542

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC(O)=C(O)C(O)=C1)\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O9/c19-9-3-1-7(2-4-9)13(17(24)25)16-15(23)12(18(26)27-16)8-5-10(20)14(22)11(21)6-8/h1-6,19-23H,(H,24,25)/b16-13-

> <INCHI_KEY>
XLCYRDAATIMMJG-SSZFMOIBSA-N

> <FORMULA>
C18H12O9

> <MOLECULAR_WEIGHT>
372.2825

> <EXACT_MASS>
372.048131982

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.659470211942796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.6340271916666664

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2162650535591055

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.350163099938565

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0127105173820015

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
92.04579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)furan-2-ylidene](4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033542
     RDKit          3D
Gomphidic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.5003    2.8961    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.2307    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.6974    0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.6629    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    1.7652    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    3.0392    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    3.9849    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.1671    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.6458    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    0.2247    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.7964    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -1.4185   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -2.4439   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.0163   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.0163   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    0.5105    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.7340   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    0.8334    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    0.0378   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.0218    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.6927    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.7460    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -1.4031   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902   -2.1313   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -1.4134   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -2.1352   -2.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.6731   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    3.0537    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.7164    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -1.0798    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -3.4147   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -1.5154   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.3374   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.1255   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.5663    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.2184    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657   -2.6666   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -2.1116   -3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -0.6716   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 18  2  1  0
 27 19  1  0
 15  9  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 22 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.553  -0.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.873   1.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.482   0.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.337   1.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.658   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.149   0.749   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.798  -4.324   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.438  -1.312   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.201  -5.276   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.986  -3.294   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5    8   10                                                       
CONECT    6    8   11                                                       
CONECT    7    1    2   13                                                  
CONECT    8    5    6   12                                                  
CONECT    9    3    4   19                                                  
CONECT   10    5   14   20                                                  
CONECT   11    6   14   21                                                  
CONECT   12    8   15   18                                                  
CONECT   13    7   16   17                                                  
CONECT   14   10   11   22                                                  
CONECT   15   12   16   23                                                  
CONECT   16   13   15   27                                                  
CONECT   17   13   24   25                                                  
CONECT   18   12   26   27                                                  
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0033542
HETATM    1  O1  UNL     1      -2.500   2.896   0.873  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.459   2.231   0.657  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.176   2.697   0.791  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.726   1.663   0.459  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.046   1.765   0.482  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.624   3.039   0.886  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.896   3.985   1.203  1.00  0.00           O  
HETATM    8  O4  UNL     1       3.991   3.167   0.905  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.888   0.646   0.077  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.831   0.225   0.985  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.738  -0.796   0.744  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.673  -1.419  -0.496  1.00  0.00           C  
HETATM   13  O5  UNL     1       5.547  -2.444  -0.799  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.745  -1.016  -1.412  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.849   0.016  -1.133  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.100   0.510   0.108  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.348  -0.734  -0.279  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.393   0.833   0.219  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.582   0.038  -0.053  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.586   0.022   0.926  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.752  -0.693   0.743  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.779  -0.746   1.683  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.923  -1.403  -0.432  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.090  -2.131  -0.636  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.952  -1.413  -1.430  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.158  -2.135  -2.597  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.791  -0.673  -1.193  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.586   3.054   0.096  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.871   0.716   1.945  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.457  -1.080   1.498  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.353  -3.415  -0.615  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.705  -1.515  -2.389  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.138   0.337  -1.877  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.147  -1.126  -1.176  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.475   0.566   1.846  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.729  -0.218   2.555  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.266  -2.667  -1.475  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.413  -2.112  -3.317  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.037  -0.672  -1.963  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4
CONECT    4    5    5   16
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   28
CONECT    9   10   10   15
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   31
CONECT   14   15   15   32
CONECT   15   33
CONECT   16   17   18   18
CONECT   17   34
CONECT   18   19
CONECT   19   20   20   27
CONECT   20   21   35
CONECT   21   22   23   23
CONECT   22   36
CONECT   23   24   25
CONECT   24   37
CONECT   25   26   27   27
CONECT   26   38
CONECT   27   39
END

HMDB0033542
     RDKit          3D
Gomphidic acid
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.5003    2.8961    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.2307    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.6974    0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.6629    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    1.7652    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    3.0392    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    3.9849    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.1671    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.6458    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    0.2247    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.7964    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -1.4185   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -2.4439   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.0163   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.0163   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    0.5105    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.7340   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    0.8334    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    0.0378   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.0218    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.6927    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -0.7460    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -1.4031   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902   -2.1313   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -1.4134   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -2.1352   -2.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.6731   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    3.0537    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.7164    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -1.0798    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -3.4147   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -1.5154   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.3374   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.1255   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.5663    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.2184    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657   -2.6666   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -2.1116   -3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -0.6716   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 18  2  1  0
 27 19  1  0
 15  9  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 22 36  1  0
 24 37  1  0
 26 38  1  0
 27 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gomphidate	Generator
4-Hydroxy-a-[3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)-2(5H)-furanylidene]benzeneacetic acid, 9ci	HMDB
2-[(2Z)-3-Hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	Generator

Chemical Formula

C₁₈H₁₂O₉

Average Molecular Weight

372.2825

Monoisotopic Molecular Weight

372.048131982

IUPAC Name

2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Traditional Name

[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)furan-2-ylidene](4-hydroxyphenyl)acetic acid

CAS Registry Number

25328-77-2

SMILES

OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC(O)=C(O)C(O)=C1)\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H12O9/c19-9-3-1-7(2-4-9)13(17(24)25)16-15(23)12(18(26)27-16)8-5-10(20)14(22)11(21)6-8/h1-6,19-23H,(H,24,25)/b16-13-

InChI Key

XLCYRDAATIMMJG-SSZFMOIBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Pyrogallols and derivatives

Alternative Parents

Substituents

Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enol ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Enol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033542)
Cytoplasm (HMDB: HMDB0033542)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033542)

Source

Exogenous

Food

Food (HMDB: HMDB0033542)

Plant (HMDB: HMDB0033542)

Not Available

Nutrient (HMDB: HMDB0033542)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 - 302 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	28380 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.18	ALOGPS
logP	1.63	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.05 m³·mol⁻¹	ChemAxon
Polarizability	34.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	188.95	30932474
DeepCCS	[M-H]-	186.569	30932474
DeepCCS	[M-2H]-	220.174	30932474
DeepCCS	[M+Na]+	195.204	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.6	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	181.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gomphidic acid	OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC(O)=C(O)C(O)=C1)\C1=CC=C(O)C=C1	5388.8	Standard polar	33892256
Gomphidic acid	OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC(O)=C(O)C(O)=C1)\C1=CC=C(O)C=C1	3217.7	Standard non polar	33892256
Gomphidic acid	OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC(O)=C(O)C(O)=C1)\C1=CC=C(O)C=C1	3597.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gomphidic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O)=C2)=C1O)C1=CC=C(O)C=C1	3630.3	Semi standard non polar	33892256
Gomphidic acid,1TMS,isomer #2	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	3588.3	Semi standard non polar	33892256
Gomphidic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC(O)=C1O	3591.2	Semi standard non polar	33892256
Gomphidic acid,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)C=C1O	3573.1	Semi standard non polar	33892256
Gomphidic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O)=C(O)C(O)=C3)=C2O)C=C1	3667.2	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	3524.7	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC(O)=C1O[Si](C)(C)C	3529.7	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=C2O)C=C1	3634.3	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O)C1=CC=C(O)C=C1	3505.5	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3584.5	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3563.7	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	3523.3	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #6	C[Si](C)(C)OC1=C(C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	3512.0	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #7	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	3573.7	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=C2O)C=C1	3597.6	Semi standard non polar	33892256
Gomphidic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC(O[Si](C)(C)C)=C1O	3581.7	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	3502.5	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #10	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	3562.2	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #11	C[Si](C)(C)OC1=C(C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	3620.0	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=C2O)C=C1	3617.6	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O)C=C1	3605.4	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3552.8	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	3482.0	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3498.8	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3525.5	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3510.3	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3580.6	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3544.6	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #8	C[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	3530.6	Semi standard non polar	33892256
Gomphidic acid,3TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	3520.5	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	3479.8	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #10	C[Si](C)(C)OC1=C(C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	3590.3	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O)C=C1	3608.1	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3531.0	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3554.2	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3505.5	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3539.4	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3539.3	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3577.3	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #8	C[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	3535.0	Semi standard non polar	33892256
Gomphidic acid,4TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	3616.3	Semi standard non polar	33892256
Gomphidic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3520.2	Semi standard non polar	33892256
Gomphidic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3574.6	Semi standard non polar	33892256
Gomphidic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3592.9	Semi standard non polar	33892256
Gomphidic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3576.9	Semi standard non polar	33892256
Gomphidic acid,5TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	3610.8	Semi standard non polar	33892256
Gomphidic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3610.9	Semi standard non polar	33892256
Gomphidic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O)=C2)=C1O)C1=CC=C(O)C=C1	3894.2	Semi standard non polar	33892256
Gomphidic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	3902.1	Semi standard non polar	33892256
Gomphidic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC(O)=C1O	3861.7	Semi standard non polar	33892256
Gomphidic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)C=C1O	3866.9	Semi standard non polar	33892256
Gomphidic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O)=C(O)C(O)=C3)=C2O)C=C1	3878.5	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	4045.0	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4057.4	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2O)C=C1	4163.9	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O)C1=CC=C(O)C=C1	4073.3	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	4135.1	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O)=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4063.6	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	4083.3	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	4102.2	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4098.7	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)C=C1	4110.6	Semi standard non polar	33892256
Gomphidic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4088.0	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	4259.2	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4318.7	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4407.4	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)C=C1	4392.5	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)C=C1	4346.6	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(O)/C(=C(/C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4263.9	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	4236.1	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	4282.2	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4270.6	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	4309.0	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4364.5	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4287.2	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	4309.2	Semi standard non polar	33892256
Gomphidic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	4292.1	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	4395.7	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4562.0	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)C=C1	4533.3	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	4469.6	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4522.9	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	4430.9	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4496.9	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4478.2	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4565.3	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1	4461.7	Semi standard non polar	33892256
Gomphidic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4589.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphidic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-0902000000-f9ec13d4b2237be8c1ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphidic acid GC-MS (4 TMS) - 70eV, Positive	splash10-014r-1019033000-8f391410ede56344ab39	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphidic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphidic acid 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 10V, Positive-QTOF	splash10-00fr-0409000000-4f2800a3d491952b597e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 20V, Positive-QTOF	splash10-004i-0519000000-ea9a301f56c0ff22cada	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 40V, Positive-QTOF	splash10-0170-1900000000-d099c9832b926b3bc11d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 10V, Negative-QTOF	splash10-03k9-0938000000-6328456ca4b44f4c0fdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 20V, Negative-QTOF	splash10-0fi0-0296000000-5c1f099ada41b90ca851	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 40V, Negative-QTOF	splash10-00dl-0960000000-8a7feb7a030e10f65326	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 10V, Negative-QTOF	splash10-0fmi-0009000000-c3f72df930c1729d6e6e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 20V, Negative-QTOF	splash10-00fr-0129000000-b4165dc9ba6c2951d36d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 40V, Negative-QTOF	splash10-05ur-1931000000-6944554c524a4bb2e6e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 10V, Positive-QTOF	splash10-0a4i-0009000000-a15f8d7bccf588f800fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 20V, Positive-QTOF	splash10-0a6r-0519000000-b388557093bf1e935d18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphidic acid 40V, Positive-QTOF	splash10-0aor-0911000000-dcbec528859a0dd98b20	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011604

KNApSAcK ID

Not Available

Chemspider ID

30777019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751453

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1836581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Gomphidic acid (HMDB0033542)

MOL for HMDB0033542 (Gomphidic acid)

3D MOL for HMDB0033542 (Gomphidic acid)

3D SDF for HMDB0033542 (Gomphidic acid)

3D-SDF for HMDB0033542 (Gomphidic acid)

PDB for HMDB0033542 (Gomphidic acid)

3D PDB for HMDB0033542 (Gomphidic acid)

SMILES for HMDB0033542 (Gomphidic acid)

INCHI for HMDB0033542 (Gomphidic acid)

Structure for HMDB0033542 (Gomphidic acid)

3D Structure for HMDB0033542 (Gomphidic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra