Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:47 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031677

Secondary Accession Numbers

HMDB31677

Metabolite Identification

Common Name

5-(14-Nonadecenyl)-1,3-benzenediol

Description

5-(14-Nonadecenyl)-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-(14-Nonadecenyl)-1,3-benzenediol has been detected, but not quantified in, several different foods, such as ryes (Secale cereale), quinoas (Chenopodium quinoa), wheats (Triticum), annual wild rice (Zizania aquatica), and oats (Avena sativa). This could make 5-(14-nonadecenyl)-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(14-Nonadecenyl)-1,3-benzenediol.

Structure

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

  Mrv0541 05061306042D          

 27 27  0  0  0  0            999 V2000
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END

HMDB0031677
     RDKit          3D
5-(14-Nonadecenyl)-1,3-benzenediol
 69 69  0  0  0  0  0  0  0  0999 V2000
   11.1709    1.0487   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7804   -0.1955   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3006   -0.4197   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5407    0.6833   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847    0.3132   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    1.0521   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.6741   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.5436    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    0.1658    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.1432    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.5161    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.4850   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.8708    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    0.2317   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.0233   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -0.0430    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -0.2412    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -1.5089    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238   -1.7079    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198   -0.6278    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4358    0.4637    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1870    1.5172    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5192    2.6283    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6246    1.4661   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173    0.3820   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7581    0.3303   -2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5729   -0.6402   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426    1.5319    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7208    1.7099   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    0.8380    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2298   -1.0606   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434   -0.2218   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616   -0.6046    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193   -1.3515   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    1.6668   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7862    0.7898   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -0.6053   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    1.9705   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.2117   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    1.5435   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.1802    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.5303    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    1.0167    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.0105    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.9167    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -1.1641   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.5113    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -1.5832    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.5319    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.4177   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.8901    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -1.8406   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.3547   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.1643    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -0.9237   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.8919   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.9028    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.8801    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    0.6418    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -0.2244    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -1.5830   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -2.3790    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171   -1.7346    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829   -2.6572    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039    0.5279    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3792    2.6439    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2043    2.2706   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241   -0.4697   -3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -1.4792   -1.5920 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  2  0
  6  7  1  0
  7  8  1  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
M  END

  Mrv0541 05061306042D          

 27 27  0  0  0  0            999 V2000
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031677

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h5-6,20-22,26-27H,2-4,7-19H2,1H3/b6-5+

> <INCHI_KEY>
KEAYVGHLOUCYNN-AATRIKPKSA-N

> <FORMULA>
C25H42O2

> <MOLECULAR_WEIGHT>
374.5998

> <EXACT_MASS>
374.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.817963720477316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(14E)-nonadec-14-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
9.36

> <JCHEM_LOGP>
9.519850875333333

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
118.99559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(14E)-nonadec-14-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031677
     RDKit          3D
5-(14-Nonadecenyl)-1,3-benzenediol
 69 69  0  0  0  0  0  0  0  0999 V2000
   11.1709    1.0487   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7804   -0.1955   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3006   -0.4197   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5407    0.6833   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847    0.3132   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    1.0521   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.6741   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.5436    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    0.1658    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.1432    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.5161    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.4850   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.8708    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    0.2317   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.0233   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -0.0430    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -0.2412    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -1.5089    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238   -1.7079    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198   -0.6278    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4358    0.4637    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1870    1.5172    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5192    2.6283    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6246    1.4661   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173    0.3820   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7581    0.3303   -2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5729   -0.6402   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426    1.5319    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7208    1.7099   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    0.8380    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2298   -1.0606   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434   -0.2218   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616   -0.6046    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193   -1.3515   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    1.6668   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7862    0.7898   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -0.6053   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    1.9705   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.2117   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    1.5435   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.1802    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.5303    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    1.0167    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.0105    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.9167    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -1.1641   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.5113    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -1.5832    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.5319    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.4177   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.8901    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -1.8406   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.3547   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.1643    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -0.9237   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.8919   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.9028    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.8801    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    0.6418    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -0.2244    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -1.5830   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -2.3790    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171   -1.7346    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829   -2.6572    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039    0.5279    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3792    2.6439    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2043    2.2706   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241   -0.4697   -3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -1.4792   -1.5920 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  2  0
  6  7  1  0
  7  8  1  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  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 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.007 -20.790   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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   23                                                       
CONECT   20   23   24                                                       
CONECT   21   23   25                                                       
CONECT   22   24   25                                                       
CONECT   23   19   20   21                                                  
CONECT   24   20   22   26                                                  
CONECT   25   21   22   27                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0031677
HETATM    1  C1  UNL     1      11.171   1.049  -0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.780  -0.196  -0.755  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.301  -0.420  -0.782  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.541   0.683  -1.445  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.085   0.313  -1.392  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.185   1.052  -0.791  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.724   0.674  -0.741  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.381   0.544   0.710  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.933   0.166   0.954  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.626  -1.143   0.316  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.190  -1.516   0.573  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.277  -0.485  -0.002  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.193  -0.871   0.251  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.008   0.232  -0.367  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.501   0.023  -0.219  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.881  -0.043   1.225  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.364  -0.241   1.392  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.831  -1.509   0.756  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.324  -1.708   0.931  1.00  0.00           C  
HETATM   20  C20 UNL     1      -8.120  -0.628   0.337  1.00  0.00           C  
HETATM   21  C21 UNL     1      -8.436   0.464   1.116  1.00  0.00           C  
HETATM   22  C22 UNL     1      -9.187   1.517   0.608  1.00  0.00           C  
HETATM   23  O1  UNL     1      -9.519   2.628   1.371  1.00  0.00           O  
HETATM   24  C23 UNL     1      -9.625   1.466  -0.707  1.00  0.00           C  
HETATM   25  C24 UNL     1      -9.317   0.382  -1.499  1.00  0.00           C  
HETATM   26  O2  UNL     1      -9.758   0.330  -2.824  1.00  0.00           O  
HETATM   27  C25 UNL     1      -8.573  -0.640  -0.962  1.00  0.00           C  
HETATM   28  H1  UNL     1      10.243   1.532   0.359  1.00  0.00           H  
HETATM   29  H2  UNL     1      11.721   1.710  -0.740  1.00  0.00           H  
HETATM   30  H3  UNL     1      11.787   0.838   0.882  1.00  0.00           H  
HETATM   31  H4  UNL     1      11.230  -1.061  -0.199  1.00  0.00           H  
HETATM   32  H5  UNL     1      11.143  -0.222  -1.803  1.00  0.00           H  
HETATM   33  H6  UNL     1       8.862  -0.605   0.209  1.00  0.00           H  
HETATM   34  H7  UNL     1       9.119  -1.352  -1.381  1.00  0.00           H  
HETATM   35  H8  UNL     1       8.700   1.667  -0.968  1.00  0.00           H  
HETATM   36  H9  UNL     1       8.786   0.790  -2.531  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.770  -0.605  -1.874  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.501   1.971  -0.309  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.549  -0.212  -1.351  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.157   1.544  -1.157  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.088  -0.180   1.176  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.559   1.530   1.185  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.328   1.017   0.646  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.854   0.011   2.069  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.245  -1.917   0.851  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.851  -1.164  -0.778  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.940  -2.511   0.128  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.077  -1.583   1.685  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.409   0.532   0.388  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.363  -0.418  -1.105  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.305  -0.890   1.360  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.342  -1.841  -0.229  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.710   0.355  -1.409  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.768   1.164   0.217  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.732  -0.924  -0.769  1.00  0.00           H  
HETATM   56  H29 UNL     1      -4.005   0.892  -0.687  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.564   0.903   1.708  1.00  0.00           H  
HETATM   58  H31 UNL     1      -3.306  -0.880   1.712  1.00  0.00           H  
HETATM   59  H32 UNL     1      -5.854   0.642   0.889  1.00  0.00           H  
HETATM   60  H33 UNL     1      -5.674  -0.224   2.447  1.00  0.00           H  
HETATM   61  H34 UNL     1      -5.585  -1.583  -0.326  1.00  0.00           H  
HETATM   62  H35 UNL     1      -5.342  -2.379   1.238  1.00  0.00           H  
HETATM   63  H36 UNL     1      -7.517  -1.735   2.026  1.00  0.00           H  
HETATM   64  H37 UNL     1      -7.583  -2.657   0.439  1.00  0.00           H  
HETATM   65  H38 UNL     1      -8.104   0.528   2.152  1.00  0.00           H  
HETATM   66  H39 UNL     1     -10.379   2.644   1.917  1.00  0.00           H  
HETATM   67  H40 UNL     1     -10.204   2.271  -1.112  1.00  0.00           H  
HETATM   68  H41 UNL     1      -9.524  -0.470  -3.388  1.00  0.00           H  
HETATM   69  H42 UNL     1      -8.341  -1.479  -1.592  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    6   37
CONECT    6    7   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   21   27
CONECT   21   22   65
CONECT   22   23   24   24
CONECT   23   66
CONECT   24   25   67
CONECT   25   26   27   27
CONECT   26   68
CONECT   27   69
END

HMDB0031677
     RDKit          3D
5-(14-Nonadecenyl)-1,3-benzenediol
 69 69  0  0  0  0  0  0  0  0999 V2000
   11.1709    1.0487   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7804   -0.1955   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3006   -0.4197   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5407    0.6833   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847    0.3132   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    1.0521   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.6741   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.5436    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    0.1658    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.1432    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.5161    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.4850   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.8708    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    0.2317   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.0233   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -0.0430    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -0.2412    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308   -1.5089    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238   -1.7079    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198   -0.6278    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4358    0.4637    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1870    1.5172    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5192    2.6283    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6246    1.4661   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3173    0.3820   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7581    0.3303   -2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5729   -0.6402   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426    1.5319    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7208    1.7099   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    0.8380    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2298   -1.0606   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434   -0.2218   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616   -0.6046    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193   -1.3515   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    1.6668   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7862    0.7898   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701   -0.6053   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    1.9705   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.2117   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    1.5435   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.1802    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.5303    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    1.0167    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.0105    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.9167    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -1.1641   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.5113    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -1.5832    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.5319    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.4177   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.8901    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -1.8406   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.3547   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.1643    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -0.9237   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    0.8919   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.9028    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.8801    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    0.6418    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -0.2244    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -1.5830   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -2.3790    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171   -1.7346    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829   -2.6572    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1039    0.5279    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3792    2.6439    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2043    2.2706   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241   -0.4697   -3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -1.4792   -1.5920 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  2  0
  6  7  1  0
  7  8  1  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(14-Nonadecenyl)resorcinol	HMDB

Chemical Formula

C₂₅H₄₂O₂

Average Molecular Weight

374.5998

Monoisotopic Molecular Weight

374.318480588

IUPAC Name

5-[(14E)-nonadec-14-en-1-yl]benzene-1,3-diol

Traditional Name

5-[(14E)-nonadec-14-en-1-yl]benzene-1,3-diol

CAS Registry Number

187523-39-3

SMILES

CCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h5-6,20-22,26-27H,2-4,7-19H2,1H3/b6-5+

InChI Key

KEAYVGHLOUCYNN-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
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: HMDB0031677)
Cell membrane (HMDB: HMDB0031677)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031677)

Source

Endogenous

Endogenous (HMDB: HMDB0031677)

Plant

Poaceae (HMDB: HMDB0031677)

Exogenous

Food

Food (HMDB: HMDB0031677)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Exogenous (HMDB: HMDB0031677)

Process

Not Available

Role

Not Available

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	9.6e-05 g/L	ALOGPS
logP	9.36	ALOGPS
logP	9.52	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	119 m³·mol⁻¹	ChemAxon
Polarizability	49.82 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]+	202.049	31661259
DarkChem	[M-H]-	202.783	31661259
DeepCCS	[M+H]+	205.436	30932474
DeepCCS	[M-H]-	202.885	30932474
DeepCCS	[M-2H]-	236.089	30932474
DeepCCS	[M+Na]+	211.779	30932474
AllCCS	[M+H]+	205.5	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.5	32859911
AllCCS	[M-H]-	204.1	32859911
AllCCS	[M+Na-2H]-	206.7	32859911
AllCCS	[M+HCOO]-	209.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(14-Nonadecenyl)-1,3-benzenediol	CCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3927.4	Standard polar	33892256
5-(14-Nonadecenyl)-1,3-benzenediol	CCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3101.0	Standard non polar	33892256
5-(14-Nonadecenyl)-1,3-benzenediol	CCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3238.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(14-Nonadecenyl)-1,3-benzenediol,1TMS,isomer #1	CCCC/C=C/CCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	3181.8	Semi standard non polar	33892256
5-(14-Nonadecenyl)-1,3-benzenediol,2TMS,isomer #1	CCCC/C=C/CCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3092.3	Semi standard non polar	33892256
5-(14-Nonadecenyl)-1,3-benzenediol,1TBDMS,isomer #1	CCCC/C=C/CCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3420.9	Semi standard non polar	33892256
5-(14-Nonadecenyl)-1,3-benzenediol,2TBDMS,isomer #1	CCCC/C=C/CCCCCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3553.8	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 - 5-(14-Nonadecenyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gs-4951000000-d0c2e2aea0435e9696db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-0udj-9652140000-51847c0d9d91ff0da937	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 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 - 5-(14-Nonadecenyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-004i-0019000000-19873b623cefb23758c6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-0fvi-3694000000-c72b2b73395bb7e758ce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-0f6x-5591000000-40538564595d12f8ff9c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-00di-0009000000-21b5e689ce9d7240d60c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-00di-0009000000-6d50841fa05c3e556b3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-059x-2549000000-4f53d16c274e6df48d71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-004i-2129000000-5a9451b74da3cf53fd9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-056r-9437000000-3966ca5fc888269d1c46	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-0693-9200000000-020467cc502e8a706ce8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-00di-0009000000-f8fe8813195ee4ac96a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-00di-0009000000-6dffb8f3aac03ce8b977	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(14-Nonadecenyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-00di-5923000000-c3b4e1c654f8804f6ff5	2021-09-24	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

FDB008337

KNApSAcK ID

Not Available

Chemspider ID

30776912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101540825

PDB ID

Not Available

ChEBI ID

172605

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 5-(14-Nonadecenyl)-1,3-benzenediol (HMDB0031677)

MOL for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

3D MOL for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

3D SDF for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

3D-SDF for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

PDB for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

3D PDB for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

SMILES for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

INCHI for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

Structure for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

3D Structure for HMDB0031677 (5-(14-Nonadecenyl)-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra