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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:40:02 UTC

Update Date

2022-03-07 02:52:46 UTC

HMDB ID

HMDB0030956

Secondary Accession Numbers

HMDB30956

Metabolite Identification

Common Name

5-Nonadecyl-1,3-benzenediol

Description

5-Nonadecyl-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-Nonadecyl-1,3-benzenediol is found, on average, in the highest concentration within a few different foods, such as breakfast cereal, rye bread, and ryes (Secale cereale) and in a lower concentration in barleys (Hordeum vulgare), pasta, and common wheats (Triticum aestivum). 5-Nonadecyl-1,3-benzenediol has also been detected, but not quantified in, several different foods, such as corns (Zea mays), common buckwheats (Fagopyrum esculentum), soy beans (Glycine max), millets (Panicum miliaceum), and teffs (Eragrostis tef). This could make 5-nonadecyl-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-Nonadecyl-1,3-benzenediol.

Structure

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

  Mrv0541 05061305372D          

 27 27  0  0  0  0            999 V2000
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    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  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

HMDB0030956
     RDKit          3D
5-Nonadecyl-1,3-benzenediol
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.7795   -0.1087    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832    1.0336   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    2.2144   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822    2.0034   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713    1.0125    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.0348    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    0.0352    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.0604    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.2834   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.2632   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.2567    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.1489    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -2.1024    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -2.2308    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -2.6465   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -1.8928   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -0.4803   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    0.0213   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854   -0.0930    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1611    0.5154    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    1.8487    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4986    2.4118    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912    3.7522    1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079    1.6323    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5352    0.2776    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6455   -0.5030    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2624   -0.2637    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    0.1823    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216   -1.0036   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -0.4635    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9667    1.3353   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    0.6394   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3575    3.0218   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3243    2.6681    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    1.8156   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    3.0206   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -0.0281    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    1.2413    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    2.0411    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    0.7075   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -1.0009    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.2137    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.0543    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -0.6746    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    0.4977   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.2456   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.7385   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.5738   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -1.1148    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.2691    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.2503   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.0978    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -1.8408    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -3.1023    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.3297    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -3.0164    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -3.7358   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -2.9288    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.1655   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -2.4118   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -0.2274   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.2049   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.0949   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074   -0.5060   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -1.1213    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    0.4978    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455    2.4237    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7836    4.3298    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5837    2.1060    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0935   -1.0013    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1580   -1.3051   -0.0486 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  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
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
M  END

  Mrv0541 05061305372D          

 27 27  0  0  0  0            999 V2000
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    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  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>
HMDB0030956

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H44O2/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/h20-22,26-27H,2-19H2,1H3

> <INCHI_KEY>
PUNOCEUUYUXUGR-UHFFFAOYSA-N

> <FORMULA>
C25H44O2

> <MOLECULAR_WEIGHT>
376.6157

> <EXACT_MASS>
376.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.867170310784196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nonadecylbenzene-1,3-diol

> <ALOGPS_LOGP>
9.33

> <JCHEM_LOGP>
9.881772532

> <ALOGPS_LOGS>
-6.65

> <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>
117.87899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nonadecylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030956
     RDKit          3D
5-Nonadecyl-1,3-benzenediol
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.7795   -0.1087    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832    1.0336   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    2.2144   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822    2.0034   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713    1.0125    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.0348    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    0.0352    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.0604    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.2834   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.2632   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.2567    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.1489    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -2.1024    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -2.2308    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -2.6465   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -1.8928   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -0.4803   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    0.0213   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854   -0.0930    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1611    0.5154    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    1.8487    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4986    2.4118    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912    3.7522    1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079    1.6323    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5352    0.2776    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6455   -0.5030    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2624   -0.2637    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    0.1823    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216   -1.0036   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -0.4635    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9667    1.3353   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    0.6394   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3575    3.0218   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3243    2.6681    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    1.8156   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    3.0206   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -0.0281    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    1.2413    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    2.0411    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    0.7075   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -1.0009    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.2137    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.0543    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -0.6746    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    0.4977   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.2456   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.7385   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.5738   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -1.1148    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.2691    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.2503   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.0978    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -1.8408    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -3.1023    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.3297    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -3.0164    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -3.7358   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -2.9288    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.1655   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -2.4118   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -0.2274   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.2049   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.0949   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074   -0.5060   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -1.1213    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    0.4978    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455    2.4237    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7836    4.3298    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5837    2.1060    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0935   -1.0013    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1580   -1.3051   -0.0486 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  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
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  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       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      38.677 -20.790   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.009 -25.410   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    HMDB0030956
HETATM    1  C1  UNL     1       9.779  -0.109   0.347  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.883   1.034  -0.601  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.043   2.214  -0.306  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.582   2.003  -0.351  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.971   1.012   0.569  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.443   1.035   0.356  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.806   0.035   1.281  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.313   0.060   1.084  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.900  -0.283  -0.308  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.396  -0.263  -0.488  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.715  -1.257   0.431  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.804  -1.149   0.161  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.493  -2.102   1.039  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.948  -2.231   1.033  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.700  -2.646  -0.149  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.662  -1.893  -1.396  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.980  -0.480  -1.511  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.328   0.021  -1.138  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.785  -0.093   0.256  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.161   0.515   0.379  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.243   1.849   0.683  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.499   2.412   0.797  1.00  0.00           C  
HETATM   23  O1  UNL     1      -8.591   3.752   1.103  1.00  0.00           O  
HETATM   24  C23 UNL     1      -9.608   1.632   0.606  1.00  0.00           C  
HETATM   25  C24 UNL     1      -9.535   0.278   0.297  1.00  0.00           C  
HETATM   26  O2  UNL     1     -10.645  -0.503   0.106  1.00  0.00           O  
HETATM   27  C25 UNL     1      -8.262  -0.264   0.188  1.00  0.00           C  
HETATM   28  H1  UNL     1       9.362   0.182   1.336  1.00  0.00           H  
HETATM   29  H2  UNL     1       9.322  -1.004  -0.100  1.00  0.00           H  
HETATM   30  H3  UNL     1      10.848  -0.463   0.582  1.00  0.00           H  
HETATM   31  H4  UNL     1      10.967   1.335  -0.679  1.00  0.00           H  
HETATM   32  H5  UNL     1       9.580   0.639  -1.612  1.00  0.00           H  
HETATM   33  H6  UNL     1       9.358   3.022  -1.042  1.00  0.00           H  
HETATM   34  H7  UNL     1       9.324   2.668   0.695  1.00  0.00           H  
HETATM   35  H8  UNL     1       7.252   1.816  -1.417  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.105   3.021  -0.139  1.00  0.00           H  
HETATM   37  H10 UNL     1       7.289  -0.028   0.346  1.00  0.00           H  
HETATM   38  H11 UNL     1       7.228   1.241   1.606  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.069   2.041   0.592  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.279   0.708  -0.681  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.173  -1.001   1.028  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.082   0.214   2.336  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.928   1.054   1.409  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.896  -0.675   1.831  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.307   0.498  -0.997  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.341  -1.246  -0.632  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.999   0.738  -0.333  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.191  -0.574  -1.533  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.937  -1.115   1.485  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.008  -2.269   0.090  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.878  -1.250  -0.910  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.047  -0.098   0.500  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.192  -1.841   2.106  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.965  -3.102   0.908  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.473  -1.330   1.501  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.188  -3.016   1.831  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.296  -3.736  -0.398  1.00  0.00           H  
HETATM   58  H31 UNL     1      -4.729  -2.929   0.134  1.00  0.00           H  
HETATM   59  H32 UNL     1      -2.702  -2.166  -1.942  1.00  0.00           H  
HETATM   60  H33 UNL     1      -4.408  -2.412  -2.140  1.00  0.00           H  
HETATM   61  H34 UNL     1      -3.894  -0.227  -2.634  1.00  0.00           H  
HETATM   62  H35 UNL     1      -3.167   0.205  -1.109  1.00  0.00           H  
HETATM   63  H36 UNL     1      -5.476   1.095  -1.444  1.00  0.00           H  
HETATM   64  H37 UNL     1      -6.107  -0.506  -1.792  1.00  0.00           H  
HETATM   65  H38 UNL     1      -5.851  -1.121   0.594  1.00  0.00           H  
HETATM   66  H39 UNL     1      -5.093   0.498   0.908  1.00  0.00           H  
HETATM   67  H40 UNL     1      -6.345   2.424   0.825  1.00  0.00           H  
HETATM   68  H41 UNL     1      -7.784   4.330   1.244  1.00  0.00           H  
HETATM   69  H42 UNL     1     -10.584   2.106   0.703  1.00  0.00           H  
HETATM   70  H43 UNL     1     -11.094  -1.001   0.862  1.00  0.00           H  
HETATM   71  H44 UNL     1      -8.158  -1.305  -0.049  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   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   21   27
CONECT   21   22   67
CONECT   22   23   24   24
CONECT   23   68
CONECT   24   25   69
CONECT   25   26   27   27
CONECT   26   70
CONECT   27   71
END

HMDB0030956
     RDKit          3D
5-Nonadecyl-1,3-benzenediol
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.7795   -0.1087    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832    1.0336   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426    2.2144   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822    2.0034   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713    1.0125    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.0348    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    0.0352    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.0604    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.2834   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.2632   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.2567    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.1489    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -2.1024    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -2.2308    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -2.6465   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -1.8928   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -0.4803   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    0.0213   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854   -0.0930    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1611    0.5154    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    1.8487    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4986    2.4118    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5912    3.7522    1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079    1.6323    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5352    0.2776    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6455   -0.5030    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2624   -0.2637    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    0.1823    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216   -1.0036   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -0.4635    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9667    1.3353   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    0.6394   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3575    3.0218   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3243    2.6681    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    1.8156   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    3.0206   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -0.0281    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    1.2413    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    2.0411    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    0.7075   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -1.0009    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.2137    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.0543    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -0.6746    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    0.4977   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.2456   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.7385   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.5738   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -1.1148    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.2691    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.2503   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.0978    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -1.8408    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -3.1023    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.3297    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -3.0164    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -3.7358   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -2.9288    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -2.1655   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -2.4118   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -0.2274   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.2049   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4764    1.0949   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074   -0.5060   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -1.1213    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    0.4978    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455    2.4237    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7836    4.3298    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5837    2.1060    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0935   -1.0013    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1580   -1.3051   -0.0486 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  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
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-N-Nonadecylresorcinol	ChEMBL, HMDB
1,3-Dihydroxy-5-nonadecylbenzene	HMDB
5-(N-Nonadecyl)resorcinol	HMDB, MeSH
5-Nonadecylresorcinol	HMDB

Chemical Formula

C₂₅H₄₄O₂

Average Molecular Weight

376.6157

Monoisotopic Molecular Weight

376.334130652

IUPAC Name

5-nonadecylbenzene-1,3-diol

Traditional Name

5-nonadecylbenzene-1,3-diol

CAS Registry Number

35176-46-6

SMILES

CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C25H44O2/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/h20-22,26-27H,2-19H2,1H3

InChI Key

PUNOCEUUYUXUGR-UHFFFAOYSA-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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18768490)

Cellular substructure

Membrane (HMDB: HMDB0030956)
Cell membrane (HMDB: HMDB0030956)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030956)

Source

Endogenous

Endogenous (HMDB: HMDB0030956)

Plant

Poaceae (HMDB: HMDB0030956)

Exogenous

Food

Food (HMDB: HMDB0030956)

Cereal and cereal product

Leavened bread

Wheat bread (FooDB: FOOD00808)
Rye bread (FooDB: FOOD00809)

Cereal

Cereal product

Breakfast cereal (FooDB: FOOD00270)
Pasta (FooDB: FOOD00273)
Whole grain cereal products (HMDB: HMDB0030956)
Flour (FooDB: FOOD00799)
Bulgur (FooDB: FOOD00741)

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: HMDB0030956)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	96.5 - 97.5 °C	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	8.5e-05 g/L	ALOGPS
logP	9.33	ALOGPS
logP	9.88	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	18	ChemAxon
Refractivity	117.88 m³·mol⁻¹	ChemAxon
Polarizability	50.87 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]+	202.005	31661259
DarkChem	[M-H]-	202.866	31661259
DeepCCS	[M+H]+	204.954	30932474
DeepCCS	[M-H]-	202.405	30932474
DeepCCS	[M-2H]-	235.607	30932474
DeepCCS	[M+Na]+	211.297	30932474
AllCCS	[M+H]+	208.6	32859911
AllCCS	[M+H-H2O]+	206.2	32859911
AllCCS	[M+NH4]+	210.8	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	203.5	32859911
AllCCS	[M+Na-2H]-	206.0	32859911
AllCCS	[M+HCOO]-	208.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Nonadecyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	4010.3	Standard polar	33892256
5-Nonadecyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3151.2	Standard non polar	33892256
5-Nonadecyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3260.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Nonadecyl-1,3-benzenediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	3139.1	Semi standard non polar	33892256
5-Nonadecyl-1,3-benzenediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3110.4	Semi standard non polar	33892256
5-Nonadecyl-1,3-benzenediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3386.1	Semi standard non polar	33892256
5-Nonadecyl-1,3-benzenediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3603.8	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-Nonadecyl-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-4950000000-0971630a3afff6ca791e	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Nonadecyl-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-9441030000-5eba0dade69a4b847a73	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Nonadecyl-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol , positive-QTOF	splash10-014i-0542900000-0c1113b3bdce0976d62b	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 10V, Positive-QTOF	splash10-004i-0119000000-27cadb197a6ccebccc51	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 20V, Positive-QTOF	splash10-004i-2694000000-fa511b7dcdecb3eb6fad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-6392000000-0e2eb7d97a9732725d8f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 10V, Negative-QTOF	splash10-004i-0009000000-1e517052741d01c55bcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 20V, Negative-QTOF	splash10-004i-0009000000-7b7183112a47337f17f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 40V, Negative-QTOF	splash10-0a5c-1639000000-3588d254bf11ae33775f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 10V, Positive-QTOF	splash10-004i-1029000000-0c04fe47385b3c43f0f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 20V, Positive-QTOF	splash10-056r-7449000000-b57b9041874a45b97d08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-9200000000-0c2d2b381d759c1a1f0c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 10V, Negative-QTOF	splash10-004i-0009000000-60343567f11c22b952f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 20V, Negative-QTOF	splash10-004i-0009000000-55f16655ee664553206b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Nonadecyl-1,3-benzenediol 40V, Negative-QTOF	splash10-00dr-3914000000-98fb3c1d0240e2c1ec48	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0201 +/- 0.0134 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.0141 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.0142 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.0176 +/- 0.00880 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.0123 uM	Adult (>18 years old)	Both	Normal	23388668	details
Blood	Detected and Quantified	0.02 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.022 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.0193 +/- 0.0122 uM	Adult (>18 years old)	Female	Normal	18768490	details

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

FDB002935

KNApSAcK ID

Not Available

Chemspider ID

142155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161858

PDB ID

Not Available

ChEBI ID

Not Available

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-Nonadecyl-1,3-benzenediol (HMDB0030956)

MOL for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

3D MOL for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

3D SDF for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

3D-SDF for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

PDB for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

3D PDB for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

SMILES for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

INCHI for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

Structure for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

3D Structure for HMDB0030956 (5-Nonadecyl-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra