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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:32 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029460

Secondary Accession Numbers

HMDB29460

Metabolite Identification

Common Name

Xerocomic acid

Description

Xerocomic acid, also known as xerocomate, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review a small amount of articles have been published on Xerocomic acid.

Structure

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


  Mrv0541 02241217022D          

 26 28  0  0  0  0            999 V2000
    0.2892    0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    2.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -2.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0029460
     RDKit          3D
Xerocomic acid
 38 40  0  0  0  0  0  0  0  0999 V2000
    1.0243   -0.1818    3.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.1156    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.0574    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.0073    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.0725   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.1375   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.2029   -2.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.1384   -2.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    0.0872    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    0.8098    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    0.8082    1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082    0.0551    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062    0.0510    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941   -0.6876    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.6552   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.0127   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.0314   -1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.0853    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.1236    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.8968    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.9561    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -0.2337    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647   -0.2615    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.5447   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.2830   -1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.5899   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.6126   -3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.4076    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    1.3844    2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4799    0.7561    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -1.2924   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -1.2461   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -0.7496   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.4812    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -1.5736    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036   -0.8315    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    1.2401   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.2222   -1.1514 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  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18  2  1  0
 26 19  1  0
 15  9  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
 23 36  1  0
 25 37  1  0
 26 38  1  0
M  END


  Mrv0541 02241217022D          

 26 28  0  0  0  0            999 V2000
    0.2892    0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    2.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -2.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029460

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O8/c19-10-4-1-8(2-5-10)14(17(23)24)16-15(22)13(18(25)26-16)9-3-6-11(20)12(21)7-9/h1-7,19-22H,(H,23,24)/b16-14+

> <INCHI_KEY>
LJVSOLKVNIGBDE-JQIJEIRASA-N

> <FORMULA>
C18H12O8

> <MOLECULAR_WEIGHT>
356.2831

> <EXACT_MASS>
356.05321736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17323263425677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.9375925133333336

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.364481189634464

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.476335053034003

> <JCHEM_PKA_STRONGEST_BASIC>
-6.012710512027682

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
90.06490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029460
     RDKit          3D
Xerocomic acid
 38 40  0  0  0  0  0  0  0  0999 V2000
    1.0243   -0.1818    3.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.1156    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.0574    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.0073    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.0725   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.1375   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.2029   -2.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.1384   -2.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    0.0872    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    0.8098    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    0.8082    1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082    0.0551    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062    0.0510    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941   -0.6876    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.6552   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.0127   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.0314   -1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.0853    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.1236    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.8968    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.9561    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -0.2337    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647   -0.2615    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.5447   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.2830   -1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.5899   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.6126   -3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.4076    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    1.3844    2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4799    0.7561    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -1.2924   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -1.2461   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -0.7496   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.4812    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -1.5736    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036   -0.8315    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    1.2401   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.2222   -1.1514 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  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18  2  1  0
 26 19  1  0
 15  9  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
 23 36  1  0
 25 37  1  0
 26 38  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.540   1.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.308   0.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.386  -1.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.000  -0.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.000   0.923   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.232   1.847   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.312   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.082   2.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.312   4.157   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.082   5.543   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.772   4.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.002   2.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.772   1.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.848   0.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.772  -1.231   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.312  -1.077   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.156  -2.617   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.692  -2.617   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.082  -4.311   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.850  -3.387   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.004  -1.847   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.772  -0.923   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.232  -1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.078  -3.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.464  -4.003   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.156  -5.543   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   23                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8   13                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13    7   12   14                                                  
CONECT   14    2   13   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    3                                                            
CONECT   19   20                                                            
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23    4   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   20   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0029460
HETATM    1  O1  UNL     1       1.024  -0.182   3.015  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.536  -0.116   1.861  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.770  -0.057   1.439  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.850   0.007   0.041  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.928   0.073  -0.691  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.986   0.138  -2.120  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.121   0.203  -2.714  1.00  0.00           O  
HETATM    8  O4  UNL     1      -0.924   0.138  -2.973  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.204   0.087   0.070  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.353   0.810   1.217  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.556   0.808   1.931  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.608   0.055   1.456  1.00  0.00           C  
HETATM   13  O5  UNL     1      -6.806   0.051   2.164  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.494  -0.688   0.301  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.274  -0.655  -0.379  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.508  -0.013  -0.429  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.982   0.031  -1.736  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.336  -0.085   0.639  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.785  -0.124   0.522  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.518  -0.897   1.391  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.910  -0.956   1.307  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.575  -0.234   0.341  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.965  -0.261   0.218  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.851   0.545  -0.536  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.514   1.283  -1.520  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.464   0.590  -0.434  1.00  0.00           C  
HETATM   27  H1  UNL     1      -0.887   0.613  -3.865  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.553   1.408   1.608  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.678   1.384   2.848  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.480   0.756   1.910  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.318  -1.292  -0.093  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.204  -1.246  -1.278  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.560  -0.750  -2.023  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.047  -1.481   2.165  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.475  -1.574   2.003  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.504  -0.831   0.859  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.516   1.240  -1.581  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.924   1.222  -1.151  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   27
CONECT    9   10   10   15
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   30
CONECT   14   15   15   31
CONECT   15   32
CONECT   16   17   18   18
CONECT   17   33
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   34
CONECT   21   22   22   35
CONECT   22   23   24
CONECT   23   36
CONECT   24   25   26   26
CONECT   25   37
CONECT   26   38
END

HMDB0029460
     RDKit          3D
Xerocomic acid
 38 40  0  0  0  0  0  0  0  0999 V2000
    1.0243   -0.1818    3.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.1156    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.0574    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.0073    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.0725   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.1375   -2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.2029   -2.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.1384   -2.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    0.0872    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    0.8098    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    0.8082    1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082    0.0551    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062    0.0510    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941   -0.6876    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.6552   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.0127   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.0314   -1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.0853    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.1236    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.8968    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.9561    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -0.2337    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647   -0.2615    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.5447   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.2830   -1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.5899   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.6126   -3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.4076    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    1.3844    2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4799    0.7561    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -1.2924   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -1.2461   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -0.7496   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.4812    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -1.5736    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036   -0.8315    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    1.2401   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.2222   -1.1514 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  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18  2  1  0
 26 19  1  0
 15  9  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
 23 36  1  0
 25 37  1  0
 26 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Xerocomate	Generator
2-[(2E)-4-(3,4-Dihydroxyphenyl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	HMDB

Chemical Formula

C₁₈H₁₂O₈

Average Molecular Weight

356.2831

Monoisotopic Molecular Weight

356.05321736

IUPAC Name

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

Traditional Name

[(2E)-4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

CAS Registry Number

25287-88-1

SMILES

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

InChI Identifier

InChI=1S/C18H12O8/c19-10-4-1-8(2-5-10)14(17(23)24)16-15(22)13(18(25)26-16)9-3-6-11(20)12(21)7-9/h1-7,19-22H,(H,23,24)/b16-14+

InChI Key

LJVSOLKVNIGBDE-JQIJEIRASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029460)

Cellular substructure

Membrane (HMDB: HMDB0029460)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029460)

Source

Endogenous

Endogenous (HMDB: HMDB0029460)

Plant

Plant (HMDB: HMDB0029460)

Exogenous

Food

Food (HMDB: HMDB0029460)

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	295 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	31660 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	0.057 g/L	ALOGPS
logP	2.53	ALOGPS
logP	1.94	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.06 m³·mol⁻¹	ChemAxon
Polarizability	34.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.178	30932474
DeepCCS	[M-H]-	180.82	30932474
DeepCCS	[M-2H]-	214.925	30932474
DeepCCS	[M+Na]+	189.929	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	179.8	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xerocomic acid	OC(=O)C(=C1\OC(=O)C(=C1O)C1=CC=C(O)C(O)=C1)\C1=CC=C(O)C=C1	5059.1	Standard polar	33892256
Xerocomic acid	OC(=O)C(=C1\OC(=O)C(=C1O)C1=CC=C(O)C(O)=C1)\C1=CC=C(O)C=C1	3117.9	Standard non polar	33892256
Xerocomic acid	OC(=O)C(=C1\OC(=O)C(=C1O)C1=CC=C(O)C(O)=C1)\C1=CC=C(O)C=C1	3455.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xerocomic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O)=C2)=C1O)C1=CC=C(O)C=C1	3457.8	Semi standard non polar	33892256
Xerocomic acid,1TMS,isomer #2	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C1	3434.6	Semi standard non polar	33892256
Xerocomic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O)/C(=C(\C(=O)O)C3=CC=C(O)C=C3)OC2=O)C=C1O	3481.2	Semi standard non polar	33892256
Xerocomic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(O)/C(=C(\C(=O)O)C3=CC=C(O)C=C3)OC2=O)=CC=C1O	3466.0	Semi standard non polar	33892256
Xerocomic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC=C(O)C(O)=C3)=C2O)C=C1	3502.6	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C1O)C1=CC=C(O)C=C1	3399.5	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C2O)C=C1	3491.6	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	3394.1	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3424.4	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3407.6	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C1	3428.1	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #6	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C1	3412.5	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #7	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	3430.4	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C2O)C=C1	3508.3	Semi standard non polar	33892256
Xerocomic acid,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(O)/C(=C(\C(=O)O)C3=CC=C(O)C=C3)OC2=O)C=C1O[Si](C)(C)C	3434.2	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	3364.8	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C2O)C=C1	3482.6	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3397.9	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3441.1	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3397.1	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3431.2	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3390.3	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #7	C[Si](C)(C)OC1=C(C2=CC=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	3435.6	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #8	C[Si](C)(C)OC1=C(C2=CC=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	3509.3	Semi standard non polar	33892256
Xerocomic acid,3TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC=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	3494.3	Semi standard non polar	33892256
Xerocomic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	3410.0	Semi standard non polar	33892256
Xerocomic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	3434.4	Semi standard non polar	33892256
Xerocomic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O[Si](C)(C)C)C(O)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3463.7	Semi standard non polar	33892256
Xerocomic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O[Si](C)(C)C)=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3463.7	Semi standard non polar	33892256
Xerocomic acid,4TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC=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	3487.9	Semi standard non polar	33892256
Xerocomic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	3478.8	Semi standard non polar	33892256
Xerocomic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O)=C2)=C1O)C1=CC=C(O)C=C1	3724.2	Semi standard non polar	33892256
Xerocomic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O)=C2)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C1	3752.9	Semi standard non polar	33892256
Xerocomic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)/C(=C(\C(=O)O)C3=CC=C(O)C=C3)OC2=O)C=C1O	3753.7	Semi standard non polar	33892256
Xerocomic acid,1TBDMS,isomer #4	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=C1O	3741.4	Semi standard non polar	33892256
Xerocomic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC=C(O)C(O)=C3)=C2O)C=C1	3725.1	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1O)C1=CC=C(O)C=C1	3961.2	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)C=C1	4046.2	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1O)C1=CC=C(O)C=C1	3945.1	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O)=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3972.4	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=C(O)C(O)=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3905.8	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=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	4003.9	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=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	3986.8	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=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	3970.7	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C2O)C=C1	4054.6	Semi standard non polar	33892256
Xerocomic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)/C(=C(\C(=O)O)C3=CC=C(O)C=C3)OC2=O)C=C1O[Si](C)(C)C(C)(C)C	3945.5	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4121.8	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C2O)C=C1	4242.6	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4200.9	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4233.2	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4179.6	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4216.7	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4149.9	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=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	4194.1	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=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	4306.6	Semi standard non polar	33892256
Xerocomic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=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	4283.3	Semi standard non polar	33892256
Xerocomic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4324.4	Semi standard non polar	33892256
Xerocomic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4382.4	Semi standard non polar	33892256
Xerocomic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4435.9	Semi standard non polar	33892256
Xerocomic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC=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	4414.5	Semi standard non polar	33892256
Xerocomic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=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	4460.3	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 - Xerocomic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fka-0902000000-853e6470d6d030b56d09	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xerocomic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0uk9-2044095000-8fc4fb5027437e4a15c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xerocomic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xerocomic 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 - Xerocomic acid 10V, Positive-QTOF	splash10-0a4i-0309000000-aae3bd550399bca3f7c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 20V, Positive-QTOF	splash10-0bti-0519000000-c8674d81233e6f555ba1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 40V, Positive-QTOF	splash10-06ea-0910000000-a9292caa3c7eba723687	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 10V, Negative-QTOF	splash10-052b-0928000000-8696293bb700f90511da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 20V, Negative-QTOF	splash10-08fr-0397000000-2c112cbb087471170b78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 40V, Negative-QTOF	splash10-0a6r-0960000000-10bce8ee960f24471cc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 10V, Positive-QTOF	splash10-000i-0009000000-bef65ebfb3d5ce55a300	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 20V, Positive-QTOF	splash10-08gr-0619000000-588c86fa15d6fa91f567	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 40V, Positive-QTOF	splash10-0ab9-0900000000-f24cb4789b56b30fdd7f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 10V, Negative-QTOF	splash10-0bt9-0009000000-9752577a8341785b4c5e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 20V, Negative-QTOF	splash10-0bt9-0319000000-51555eeae80c47e7ab75	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xerocomic acid 40V, Negative-QTOF	splash10-0ff1-0950000000-15c44f2eac75017aaaa2	2021-09-25	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

FDB000581

KNApSAcK ID

C00041220

Chemspider ID

30776773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Xerocomic acid

METLIN ID

Not Available

PubChem Compound

54730624

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809651

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 Xerocomic acid (HMDB0029460)

MOL for HMDB0029460 (Xerocomic acid)

3D MOL for HMDB0029460 (Xerocomic acid)

3D SDF for HMDB0029460 (Xerocomic acid)

3D-SDF for HMDB0029460 (Xerocomic acid)

PDB for HMDB0029460 (Xerocomic acid)

3D PDB for HMDB0029460 (Xerocomic acid)

SMILES for HMDB0029460 (Xerocomic acid)

INCHI for HMDB0029460 (Xerocomic acid)

Structure for HMDB0029460 (Xerocomic acid)

3D Structure for HMDB0029460 (Xerocomic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra