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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:40:17 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033897

Secondary Accession Numbers

HMDB33897

Metabolite Identification

Common Name

Ginkgoic acid

Description

Ginkgoic acid, also known as ginkgoate, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Ginkgoic acid has been detected, but not quantified in, several different foods, such as cashew nuts (Anacardium occidentale), fats and oils, ginkgo nuts (Ginkgo biloba), and nuts. This could make ginkgoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ginkgoic acid.

Structure

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

HMDB0033897
     RDKit          3D
Ginkgoic acid
 59 59  0  0  0  0  0  0  0  0999 V2000
    5.6270   -1.8150   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -1.6133    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.6863    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.6684    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    1.6113    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    1.1198    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.9034    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.2897    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.6143   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    0.6101   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.3445   -2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.0587   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.8707   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    1.3805   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.3702    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.2837   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -1.4778   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -2.1402   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -1.5869   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -0.3670   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    0.0867    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    0.2878    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    1.5256    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    2.1677    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139    2.0974    1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -2.7261   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -0.9469   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -1.8586   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -2.5859    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -1.2276    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.1377    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -0.5384    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997    1.0992    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.5830    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    2.6083    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    1.7102    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    1.9331    2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.2255    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.7242    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.1216    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.3750   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.0895   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    1.4661   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    0.8681   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -0.3730   -3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    1.3081   -3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -1.0402   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -0.4391   -3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    0.4747   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.8060   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.0578   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    2.1197   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.4555   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.7189    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.9462   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -3.0929   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374   -2.0719   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    0.8733    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998    2.3921    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 25 59  1  0
M  END


  Mrv0541 05061307252D          

 25 25  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033897

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7+

> <INCHI_KEY>
YXHVCZZLWZYHSA-BQYQJAHWSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.5036

> <EXACT_MASS>
346.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.120529525474986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
8.352724445

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.364273313389209

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.640733551078049

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287065354678508

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
105.86689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033897
     RDKit          3D
Ginkgoic acid
 59 59  0  0  0  0  0  0  0  0999 V2000
    5.6270   -1.8150   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -1.6133    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.6863    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.6684    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    1.6113    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    1.1198    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.9034    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.2897    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.6143   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    0.6101   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.3445   -2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.0587   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.8707   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    1.3805   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.3702    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.2837   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -1.4778   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -2.1402   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -1.5869   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -0.3670   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    0.0867    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    0.2878    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    1.5256    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    2.1677    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139    2.0974    1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -2.7261   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -0.9469   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -1.8586   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -2.5859    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -1.2276    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.1377    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -0.5384    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997    1.0992    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.5830    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    2.6083    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    1.7102    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    1.9331    2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.2255    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.7242    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.1216    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.3750   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.0895   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    1.4661   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    0.8681   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -0.3730   -3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    1.3081   -3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -1.0402   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -0.4391   -3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    0.4747   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.8060   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.0578   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    2.1197   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.4555   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.7189    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.9462   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -3.0929   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374   -2.0719   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    0.8733    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998    2.3921    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 25 59  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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15   17   18                                                       
CONECT   16   14   19                                                       
CONECT   17   15   19                                                       
CONECT   18   15   20                                                       
CONECT   19   16   17   21                                                  
CONECT   20   18   21   23                                                  
CONECT   21   19   20   22                                                  
CONECT   22   21   24   25                                                  
CONECT   23   20                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0033897
HETATM    1  C1  UNL     1       5.627  -1.815  -0.089  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.170  -1.613   1.320  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.269  -0.686   2.110  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.175   0.668   1.436  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.296   1.611   2.186  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.878   1.120   2.331  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.211   0.903   1.026  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.766  -0.290   0.720  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.086  -0.614  -0.552  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.965   0.610  -1.437  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.273   0.344  -2.710  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.155  -0.059  -2.746  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.204   0.871  -2.329  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.366   1.380  -0.965  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.704   0.370   0.098  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.034  -0.284  -0.118  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.074  -1.478  -0.806  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.218  -2.140  -1.122  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.396  -1.587  -0.732  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.410  -0.367  -0.023  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.658   0.087   0.313  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.226   0.288   0.287  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.234   1.526   1.054  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.204   2.168   1.372  1.00  0.00           O  
HETATM   25  O3  UNL     1      -6.414   2.097   1.501  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.016  -2.726  -0.560  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.007  -0.947  -0.702  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.531  -1.859  -0.103  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.165  -2.586   1.828  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.196  -1.228   1.301  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.280  -1.138   2.271  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.735  -0.538   3.101  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.200   1.099   1.428  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.864   0.583   0.376  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.311   2.608   1.742  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.706   1.710   3.220  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.297   1.933   2.846  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.797   0.226   2.967  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.102   1.724   0.342  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.897  -1.122   1.445  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.714  -1.375  -1.138  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.130  -1.089  -0.420  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.564   1.466  -0.873  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.057   0.868  -1.679  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.889  -0.373  -3.358  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.348   1.308  -3.335  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.206  -1.040  -2.173  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.373  -0.439  -3.811  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.186   0.475  -2.753  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.068   1.806  -2.997  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.560   2.058  -0.651  1.00  0.00           H  
HETATM   52  H27 UNL     1      -3.266   2.120  -1.028  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.949  -0.456  -0.025  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.541   0.719   1.128  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.132  -1.946  -1.131  1.00  0.00           H  
HETATM   56  H31 UNL     1      -5.167  -3.093  -1.677  1.00  0.00           H  
HETATM   57  H32 UNL     1      -7.337  -2.072  -0.958  1.00  0.00           H  
HETATM   58  H33 UNL     1      -7.946   0.873   0.783  1.00  0.00           H  
HETATM   59  H34 UNL     1      -6.500   2.392   2.467  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8    8   39
CONECT    8    9   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   17   22
CONECT   17   18   55
CONECT   18   19   19   56
CONECT   19   20   57
CONECT   20   21   22   22
CONECT   21   58
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   59
END

HMDB0033897
     RDKit          3D
Ginkgoic acid
 59 59  0  0  0  0  0  0  0  0999 V2000
    5.6270   -1.8150   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -1.6133    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.6863    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.6684    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    1.6113    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    1.1198    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.9034    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.2897    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.6143   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    0.6101   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.3445   -2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.0587   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.8707   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    1.3805   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.3702    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -0.2837   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -1.4778   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -2.1402   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -1.5869   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -0.3670   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    0.0867    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    0.2878    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    1.5256    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    2.1677    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139    2.0974    1.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165   -2.7261   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -0.9469   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -1.8586   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -2.5859    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -1.2276    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -1.1377    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -0.5384    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997    1.0992    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.5830    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    2.6083    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    1.7102    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    1.9331    2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.2255    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.7242    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.1216    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.3750   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.0895   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    1.4661   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    0.8681   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -0.3730   -3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    1.3081   -3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -1.0402   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -0.4391   -3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    0.4747   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.8060   -2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.0578   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    2.1197   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.4555   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.7189    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.9462   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -3.0929   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374   -2.0719   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    0.8733    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4998    2.3921    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ginkgoate	Generator
6-(8'e-Pentadecaenyl)salicylic acid	ChEMBL, HMDB
(8E)-Anacardic acid	ChEMBL, HMDB
6-(8'e-Pentadecaenyl)salicylate	Generator, HMDB
(8E)-Anacardate	Generator, HMDB
(Z)-2-Hydroxy-6-(8-pentadecenyl)benzoic acid	HMDB
2-Hydroxy-6-(8-pentadecenyl)-(Z)-benzoic acid	HMDB
2-Hydroxy-6-(8-pentadecenyl)benzoic acid, 9ci	HMDB
6-(8-Pentadecenyl)salicylic acid	HMDB
Ginkgolic acid	HMDB
2-Hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoate	Generator

Chemical Formula

C₂₂H₃₄O₃

Average Molecular Weight

346.5036

Monoisotopic Molecular Weight

346.250794954

IUPAC Name

2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

Traditional Name

2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

CAS Registry Number

22910-60-7

SMILES

CCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7+

InChI Key

YXHVCZZLWZYHSA-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033897)
Cell membrane (HMDB: HMDB0033897)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033897)

Source

Exogenous

Exogenous (HMDB: HMDB0033897)

Food

Food (HMDB: HMDB0033897)

Nut

Cashew nut (FooDB: FOOD00011)
Nuts (FooDB: FOOD00869)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033897)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033897)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	45.3 - 48 °C	Not Available
Boiling Point	492.00 to 493.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00093 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.269 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00029 g/L	ALOGPS
logP	7.76	ALOGPS
logP	8.35	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	105.87 m³·mol⁻¹	ChemAxon
Polarizability	43.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.06	31661259
DarkChem	[M-H]-	191.531	31661259
DeepCCS	[M+H]+	196.027	30932474
DeepCCS	[M-H]-	193.314	30932474
DeepCCS	[M-2H]-	227.145	30932474
DeepCCS	[M+Na]+	203.774	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	190.8	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.8	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	197.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginkgoic acid	CCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1	3837.6	Standard polar	33892256
Ginkgoic acid	CCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1	2703.3	Standard non polar	33892256
Ginkgoic acid	CCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1	2815.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ginkgoic acid,1TMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C	2759.7	Semi standard non polar	33892256
Ginkgoic acid,1TMS,isomer #2	CCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O	2852.3	Semi standard non polar	33892256
Ginkgoic acid,2TMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2824.1	Semi standard non polar	33892256
Ginkgoic acid,1TBDMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	2994.6	Semi standard non polar	33892256
Ginkgoic acid,1TBDMS,isomer #2	CCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	3081.5	Semi standard non polar	33892256
Ginkgoic acid,2TBDMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3253.8	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 - Ginkgoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-5931000000-90429b94028ee75bc7ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-004i-6401900000-d49889ad593a159f4d83	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgoic 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 - Ginkgoic acid 10V, Positive-QTOF	splash10-0002-0009000000-916d7928f2d75d795f26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 20V, Positive-QTOF	splash10-0f6t-5819000000-af9cf4f01cee9064750c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 40V, Positive-QTOF	splash10-0006-3920000000-209d8d5a1d764e134db9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 10V, Negative-QTOF	splash10-0f6t-0009000000-cff57ccd38e4be248082	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 20V, Negative-QTOF	splash10-0udi-0019000000-a324ccbc39c3f52f32e9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 40V, Negative-QTOF	splash10-0f6t-1393000000-2ba142880c75e60c1a01	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 10V, Positive-QTOF	splash10-0002-0009000000-b9c13fadd170dd9e818c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 20V, Positive-QTOF	splash10-0k92-5789000000-d169237228ed05893d2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 40V, Positive-QTOF	splash10-069u-9400000000-d52ae4c4963ce8a5c534	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 10V, Negative-QTOF	splash10-0002-0009000000-0b0f39ec87e7a4ccbf49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 20V, Negative-QTOF	splash10-0udj-0119000000-f0fb72ab370df106869c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgoic acid 40V, Negative-QTOF	splash10-0006-3961000000-82503fc9f2ef08cc503b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317600

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1395181

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 Ginkgoic acid (HMDB0033897)

MOL for HMDB0033897 (Ginkgoic acid)

3D MOL for HMDB0033897 (Ginkgoic acid)

3D SDF for HMDB0033897 (Ginkgoic acid)

3D-SDF for HMDB0033897 (Ginkgoic acid)

PDB for HMDB0033897 (Ginkgoic acid)

3D PDB for HMDB0033897 (Ginkgoic acid)

SMILES for HMDB0033897 (Ginkgoic acid)

INCHI for HMDB0033897 (Ginkgoic acid)

Structure for HMDB0033897 (Ginkgoic acid)

3D Structure for HMDB0033897 (Ginkgoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra