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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:36:32 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039226

Secondary Accession Numbers

HMDB39226

Metabolite Identification

Common Name

(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid

Description

(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid has been detected, but not quantified in, fats and oils. This could make (Z)-2,4-dihydroxy-6-(8-pentadecenyl)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid.

Structure

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


  Mrv0541 05061310562D          

 26 26  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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
 15 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0039226
     RDKit          3D
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
    7.1891    2.5188    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    1.2333    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.8111    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.6164    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -0.4434   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.7308   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -1.3249   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.7441    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -2.3310    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -1.4563    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -1.9331    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -1.9483    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -0.5820   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -0.6213   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -0.9876   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -0.1038   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -0.4519    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    0.3383    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    0.0117    3.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630    1.4879    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    1.9000   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658    3.0708   -0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    1.0638   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    1.4202   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.7080   -3.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    2.5532   -2.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    2.9033    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    3.3219    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8686    2.3794   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    1.3282    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    0.4525    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    1.5412    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -0.1579    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.3424    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    1.5810    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019   -0.1196   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -1.3823    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.4273   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.1907   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -1.4284   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -1.6925    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -2.2704   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -3.3471    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.4012    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.4644    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.9832    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.2976    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -2.4261    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -2.6579   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.1019    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.2570   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.2509   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -1.4866   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -2.0257   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -1.2623   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -1.3665    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    0.3355    3.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    2.1313    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    3.5051   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    3.1320   -3.5531 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  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 26 60  1  0
M  END


  Mrv0541 05061310562D          

 26 26  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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
 15 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039226

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+

> <INCHI_KEY>
ACSAQPSTIMIXGH-BQYQJAHWSA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.503

> <EXACT_MASS>
362.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.151407352368665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
8.049159123333332

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.89257335375418

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.94999485985378

> <JCHEM_PKA_STRONGEST_BASIC>
-5.766368187637593

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
107.84779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039226
     RDKit          3D
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
    7.1891    2.5188    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    1.2333    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.8111    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.6164    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -0.4434   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.7308   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -1.3249   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.7441    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -2.3310    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -1.4563    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -1.9331    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -1.9483    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -0.5820   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -0.6213   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -0.9876   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -0.1038   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -0.4519    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    0.3383    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    0.0117    3.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630    1.4879    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    1.9000   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658    3.0708   -0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    1.0638   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    1.4202   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.7080   -3.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    2.5532   -2.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    2.9033    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    3.3219    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8686    2.3794   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    1.3282    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    0.4525    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    1.5412    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -0.1579    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.3424    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    1.5810    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019   -0.1196   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -1.3823    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.4273   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.1907   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -1.4284   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -1.6925    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -2.2704   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -3.3471    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.4012    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.4644    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.9832    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.2976    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -2.4261    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -2.6579   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.1019    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.2570   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.2509   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -1.4866   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -2.0257   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -1.2623   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -1.3665    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    0.3355    3.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    2.1313    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    3.5051   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    3.1320   -3.5531 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  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 26 60  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      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003 -11.550   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   15                                                       
CONECT   15   14   18                                                       
CONECT   16   18   19                                                       
CONECT   17   19   20                                                       
CONECT   18   15   16   21                                                  
CONECT   19   16   17   23                                                  
CONECT   20   17   21   24                                                  
CONECT   21   18   20   22                                                  
CONECT   22   21   25   26                                                  
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0039226
HETATM    1  C1  UNL     1       7.189   2.519   0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.260   1.233   0.898  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.978   0.811   1.543  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.848   0.616   0.562  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.176  -0.443  -0.458  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.143  -0.731  -1.462  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.879  -1.325  -1.081  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.499  -1.744   0.106  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.110  -2.331   0.256  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.405  -1.456   1.262  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.973  -1.933   1.519  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.810  -1.948   0.288  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.916  -0.582  -0.312  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.780  -0.621  -1.545  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.199  -0.988  -1.322  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.995  -0.104  -0.484  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.127  -0.452   0.872  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.808   0.338   1.770  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.948   0.012   3.109  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.363   1.488   1.304  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.273   1.900  -0.041  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.866   3.071  -0.398  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.571   1.064  -0.924  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.495   1.420  -2.317  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.884   0.708  -3.140  1.00  0.00           O  
HETATM   26  O4  UNL     1      -6.075   2.553  -2.859  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.248   2.903   0.058  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.630   3.322   0.642  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.869   2.379  -0.921  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.039   1.328   1.682  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.631   0.452   0.198  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.676   1.541   2.318  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.151  -0.158   2.051  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.958   0.342   1.122  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.584   1.581   0.054  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.102  -0.120  -1.032  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.529  -1.382   0.046  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.607  -1.427  -2.234  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.930   0.191  -2.071  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.149  -1.428  -1.928  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.171  -1.692   0.926  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.591  -2.270  -0.720  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.188  -3.347   0.646  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.388  -0.401   0.913  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.038  -1.464   2.199  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.916  -2.983   1.888  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.478  -1.298   2.283  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.798  -2.426   0.505  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.330  -2.658  -0.459  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.385   0.102   0.411  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.894  -0.257  -0.596  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.580   0.251  -2.200  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.343  -1.487  -2.157  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.164  -2.026  -0.823  1.00  0.00           H  
HETATM   55  H29 UNL     1      -4.660  -1.262  -2.311  1.00  0.00           H  
HETATM   56  H30 UNL     1      -4.699  -1.367   1.256  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.245   0.335   3.761  1.00  0.00           H  
HETATM   58  H32 UNL     1      -6.906   2.131   1.993  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.905   3.505  -1.247  1.00  0.00           H  
HETATM   60  H34 UNL     1      -5.582   3.132  -3.553  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   17   23
CONECT   17   18   56
CONECT   18   19   20   20
CONECT   19   57
CONECT   20   21   58
CONECT   21   22   23   23
CONECT   22   59
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   60
END

HMDB0039226
     RDKit          3D
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
    7.1891    2.5188    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    1.2333    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.8111    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.6164    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -0.4434   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.7308   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -1.3249   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.7441    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -2.3310    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -1.4563    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -1.9331    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -1.9483    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -0.5820   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -0.6213   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -0.9876   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -0.1038   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -0.4519    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    0.3383    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    0.0117    3.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630    1.4879    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    1.9000   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658    3.0708   -0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    1.0638   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    1.4202   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.7080   -3.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    2.5532   -2.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    2.9033    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    3.3219    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8686    2.3794   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    1.3282    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    0.4525    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    1.5412    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -0.1579    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.3424    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    1.5810    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019   -0.1196   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -1.3823    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.4273   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.1907   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -1.4284   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -1.6925    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -2.2704   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -3.3471    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.4012    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.4644    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.9832    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.2976    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -2.4261    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -2.6579   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.1019    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.2570   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.2509   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -1.4866   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -2.0257   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -1.2623   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -1.3665    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    0.3355    3.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    2.1313    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9048    3.5051   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    3.1320   -3.5531 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  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoate	Generator
1-(8-Methoxy-4,8-dimethylnonyl)-4-(1-methylethyl)-benzene	HMDB
1-(8-Methoxy-4,8-dimethylnonyl)-4-(1-methylethyl)benzene	HMDB
pro-Drone	HMDB
2,4-Dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoate	Generator

Chemical Formula

C₂₂H₃₄O₄

Average Molecular Weight

362.503

Monoisotopic Molecular Weight

362.245709576

IUPAC Name

2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

Traditional Name

2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid

CAS Registry Number

62071-06-1

SMILES

CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+

InChI Key

ACSAQPSTIMIXGH-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039226)

Cellular substructure

Membrane (HMDB: HMDB0039226)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039226)

Source

Exogenous

Food

Food (HMDB: HMDB0039226)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0039226)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	7.05	ALOGPS
logP	8.05	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	107.85 m³·mol⁻¹	ChemAxon
Polarizability	44.15 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]+	193.866	31661259
DarkChem	[M-H]-	196.952	31661259
DeepCCS	[M+H]+	200.172	30932474
DeepCCS	[M-H]-	197.742	30932474
DeepCCS	[M-2H]-	230.825	30932474
DeepCCS	[M+Na]+	206.515	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	193.8	32859911
AllCCS	[M+NH4]+	198.9	32859911
AllCCS	[M+Na]+	199.6	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	200.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid	CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O	4241.7	Standard polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid	CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O	2876.0	Standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid	CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O	3137.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O	3018.8	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TMS,isomer #2	CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O	3047.6	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TMS,isomer #3	CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O)=C1C(=O)O[Si](C)(C)C	2994.1	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O	3020.0	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TMS,isomer #2	CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[Si](C)(C)C	2937.6	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TMS,isomer #3	CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	3013.2	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,3TMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C	2991.6	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TBDMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)O	3247.1	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TBDMS,isomer #2	CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	3270.0	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TBDMS,isomer #3	CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	3225.8	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TBDMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	3452.6	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TBDMS,isomer #2	CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C	3392.6	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TBDMS,isomer #3	CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3444.2	Semi standard non polar	33892256
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,3TBDMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C	3633.1	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 - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00to-5941000000-a53cb22d5edec9770180	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-03di-5500290000-acf3b218cd145e2c1296	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic 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 - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 10V, Positive-QTOF	splash10-03di-0009000000-384eb4cb3d239abef3f9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 20V, Positive-QTOF	splash10-00kb-5719000000-966879b8692577972dc5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 40V, Positive-QTOF	splash10-0007-3930000000-bce838cfe3c14011b02b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 10V, Negative-QTOF	splash10-03xr-0009000000-3dc7f75eafae6c5ac560	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 20V, Negative-QTOF	splash10-014i-0019000000-ac83c061b34a3be67b9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 40V, Negative-QTOF	splash10-016r-0197000000-0c33a82e7ec57d8b7274	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 10V, Negative-QTOF	splash10-03di-0009000000-a11e7961fef1777e99ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 20V, Negative-QTOF	splash10-03xr-0419000000-94b26a8bdc82a4b6e23e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 40V, Negative-QTOF	splash10-0acc-1942000000-284964115e67f457eb0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 10V, Positive-QTOF	splash10-03di-0009000000-de1ee0bac1c5fae03e68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 20V, Positive-QTOF	splash10-0wmi-1913000000-ebbc7d213b1886c0e3ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 40V, Positive-QTOF	splash10-0gb9-8900000000-bb7af1dd8344a8d50aac	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

FDB018759

KNApSAcK ID

Not Available

Chemspider ID

11531310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22665100

PDB ID

Not Available

ChEBI ID

174853

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid (HMDB0039226)

MOL for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D MOL for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D SDF for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D-SDF for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

PDB for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D PDB for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

SMILES for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

INCHI for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

Structure for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

3D Structure for HMDB0039226 ((Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra