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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:42 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032087

Secondary Accession Numbers

HMDB32087

Metabolite Identification

Common Name

5-Hydroxy-14,16-hentriacontanedione

Description

5-Hydroxy-14,16-hentriacontanedione belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on 5-Hydroxy-14,16-hentriacontanedione.

Structure

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


  Mrv0541 05061306202D          

 34 33  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  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
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  6  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
M  END

HMDB0032087
     RDKit          3D
5-Hydroxy-14,16-hentriacontanedione
 94 93  0  0  0  0  0  0  0  0999 V2000
   11.1825    3.7681   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136    2.3979   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.4194   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2167    0.0519   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748   -1.0255   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -1.3389   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -0.4009   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    0.1735   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -0.8881    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6168    0.4873    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.2226    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0236   -1.4156   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.0994    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.3770    1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7391   -0.1790    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.4688    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185    0.3837    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781    0.4203    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.9894    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750    0.1858    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842   -1.2539    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9920   -1.5116    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3902   -1.0436    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2639    1.8899   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7099    2.0560   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5011    2.3140   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7762   -0.1965   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974    0.0652    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7284   -1.6009   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4192    0.3512   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365    0.8118    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0284   -1.5846   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0360    0.7202    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1294   -0.4818   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -1.3079    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.2119    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3824   -0.4983   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.9831   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8510    0.6771    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6548   -0.6287    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9827    0.6921    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 16 17  2  0
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 32 33  1  0
 33 34  1  0
  1 35  1  0
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 34 92  1  0
 34 93  1  0
 34 94  1  0
M  END


  Mrv0541 05061306202D          

 34 33  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  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
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  6  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032087

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3

> <INCHI_KEY>
BQZSEOUERJHFRS-UHFFFAOYSA-N

> <FORMULA>
C31H60O3

> <MOLECULAR_WEIGHT>
480.8063

> <EXACT_MASS>
480.454245786

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66918014486023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxyhentriacontane-14,16-dione

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
11.012134903999998

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.48417890002729

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252423666

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748196205115185

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
147.4373

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyhentriacontane-14,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032087
     RDKit          3D
5-Hydroxy-14,16-hentriacontanedione
 94 93  0  0  0  0  0  0  0  0999 V2000
   11.1825    3.7681   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136    2.3979   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.4194   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2167    0.0519   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748   -1.0255   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -1.3389   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -0.4009   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    0.1735   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -0.8881    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -0.4049    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    0.4873    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.2226    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.4900    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -2.2357   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -1.4156   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.0994    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.3770    1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -0.3661    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -0.1790    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.4688    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185    0.3837    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781    0.4203    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.9894    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750    0.1858    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842   -1.2539    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013   -1.4130   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9991   -0.8454   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9920   -1.5116    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3902   -1.0436    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9026   -1.1794   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8220    0.1709    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1658    1.4632    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2639    1.8899   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7099    2.0560   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5459    3.8236   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212    3.8917   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0061    4.5191   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150    2.0294   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5011    2.3140   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    1.6109   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152    1.7870    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762   -0.1965   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974    0.0652    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132   -1.9921   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8976   -0.9021    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813   -2.3769   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284   -1.6009   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3913   -1.0514   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    0.3512   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365    0.8118    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    0.8266   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266   -1.5185    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -1.5846   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -1.2741    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    0.1816    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    1.4434    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    0.7202    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    0.4773    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.4818   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -1.3079    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.2119    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -2.5700   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -3.1849    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -0.4983   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.9831   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -0.8554   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.6771    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    1.4438    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -0.2343    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.0012   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548   -0.6287    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.0442    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    1.0400   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    0.2225    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    0.6921    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249   -1.8325    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -1.7302    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   -2.4963   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -0.8475   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2406   -1.0206   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9436    0.2211   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6875   -1.4472    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9200   -2.6241   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9939   -1.8977    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9432   -2.1369   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7019    0.0111    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9263    0.2955    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7802    2.2445    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1535    1.6053    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7838    2.8765   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8079    1.1900   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6861    2.2334   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3115    1.1697   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1354    2.9676   -0.9756 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 18 66  1  0
 18 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  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      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      57.157  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      55.823  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.489  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.487  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.154  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.821  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.155  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.156  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.488  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.822  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      51.822  12.979   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      37.152   9.129   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   24                                                       
CONECT    7    5    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   19                                                       
CONECT   16   17   18                                                       
CONECT   17   16   20                                                       
CONECT   18   16   21                                                       
CONECT   19   15   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   25                                                       
CONECT   22   19   26                                                       
CONECT   23   20   27                                                       
CONECT   24    6   29                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   30   31                                                       
CONECT   29   24   25   32                                                  
CONECT   30   26   28   33                                                  
CONECT   31   27   28   34                                                  
CONECT   32   29                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0032087
HETATM    1  C1  UNL     1      11.183   3.768  -1.019  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.814   2.398  -0.923  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.628   1.419  -0.611  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.217   0.052  -0.511  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.275  -1.026  -0.162  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.200  -1.339  -1.092  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.143  -0.401  -1.470  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.316   0.173  -0.351  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.615  -0.888   0.446  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.765  -0.405   1.562  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.617   0.487   1.156  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.682  -0.223   0.193  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.128  -1.490   0.819  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.215  -2.236  -0.103  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.024  -1.416  -0.476  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.217  -1.099   0.712  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.500  -1.377   1.860  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.083  -0.366   0.469  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.739  -0.179   1.777  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.199  -0.469   2.840  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.119   0.384   1.835  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.678   0.420   0.439  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.050   0.989   0.440  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.975   0.186   1.292  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.084  -1.254   0.851  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.601  -1.413  -0.548  1.00  0.00           C  
HETATM   27  C25 UNL     1      -7.999  -0.845  -0.737  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.992  -1.512   0.148  1.00  0.00           C  
HETATM   29  C27 UNL     1     -10.390  -1.044   0.031  1.00  0.00           C  
HETATM   30  O3  UNL     1     -10.903  -1.179  -1.274  1.00  0.00           O  
HETATM   31  C28 UNL     1     -10.822   0.171   0.731  1.00  0.00           C  
HETATM   32  C29 UNL     1     -10.166   1.463   0.427  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.264   1.890  -1.015  1.00  0.00           C  
HETATM   34  C31 UNL     1     -11.710   2.056  -1.455  1.00  0.00           C  
HETATM   35  H1  UNL     1      10.546   3.824  -1.917  1.00  0.00           H  
HETATM   36  H2  UNL     1      10.521   3.892  -0.138  1.00  0.00           H  
HETATM   37  H3  UNL     1      12.006   4.519  -1.017  1.00  0.00           H  
HETATM   38  H4  UNL     1      12.215   2.029  -1.884  1.00  0.00           H  
HETATM   39  H5  UNL     1      12.501   2.314  -0.076  1.00  0.00           H  
HETATM   40  H6  UNL     1       9.961   1.611  -1.455  1.00  0.00           H  
HETATM   41  H7  UNL     1      10.215   1.787   0.348  1.00  0.00           H  
HETATM   42  H8  UNL     1      11.776  -0.196  -1.485  1.00  0.00           H  
HETATM   43  H9  UNL     1      12.097   0.065   0.221  1.00  0.00           H  
HETATM   44  H10 UNL     1      10.913  -1.992  -0.093  1.00  0.00           H  
HETATM   45  H11 UNL     1       9.898  -0.902   0.913  1.00  0.00           H  
HETATM   46  H12 UNL     1       8.781  -2.377  -0.843  1.00  0.00           H  
HETATM   47  H13 UNL     1       9.728  -1.601  -2.092  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.391  -1.051  -2.080  1.00  0.00           H  
HETATM   49  H15 UNL     1       8.419   0.351  -2.177  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.937   0.812   0.308  1.00  0.00           H  
HETATM   51  H17 UNL     1       6.546   0.827  -0.807  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.427  -1.519   0.906  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.028  -1.585  -0.181  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.401  -1.274   2.130  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.389   0.182   2.274  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.974   1.443   0.737  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.036   0.720   2.069  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.843   0.477   0.010  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.129  -0.482  -0.762  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.730  -1.308   1.815  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.998  -2.212   1.005  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.746  -2.570  -1.031  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.865  -3.185   0.399  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.382  -0.498  -0.994  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.365  -1.983  -1.204  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.677  -0.855  -0.299  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.851   0.677   0.101  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.081   1.444   2.199  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.749  -0.234   2.514  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.003   1.001  -0.230  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.655  -0.629   0.047  1.00  0.00           H  
HETATM   72  H38 UNL     1      -5.075   2.044   0.842  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.426   1.040  -0.621  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.645   0.223   2.342  1.00  0.00           H  
HETATM   75  H41 UNL     1      -6.983   0.692   1.228  1.00  0.00           H  
HETATM   76  H42 UNL     1      -6.725  -1.832   1.572  1.00  0.00           H  
HETATM   77  H43 UNL     1      -5.094  -1.730   0.898  1.00  0.00           H  
HETATM   78  H44 UNL     1      -6.606  -2.496  -0.773  1.00  0.00           H  
HETATM   79  H45 UNL     1      -5.946  -0.847  -1.228  1.00  0.00           H  
HETATM   80  H46 UNL     1      -8.241  -1.021  -1.816  1.00  0.00           H  
HETATM   81  H47 UNL     1      -7.944   0.221  -0.558  1.00  0.00           H  
HETATM   82  H48 UNL     1      -8.687  -1.447   1.235  1.00  0.00           H  
HETATM   83  H49 UNL     1      -8.920  -2.624  -0.065  1.00  0.00           H  
HETATM   84  H50 UNL     1     -10.994  -1.898   0.577  1.00  0.00           H  
HETATM   85  H51 UNL     1     -10.943  -2.137  -1.556  1.00  0.00           H  
HETATM   86  H52 UNL     1     -10.702   0.011   1.849  1.00  0.00           H  
HETATM   87  H53 UNL     1     -11.926   0.295   0.572  1.00  0.00           H  
HETATM   88  H54 UNL     1     -10.780   2.244   1.014  1.00  0.00           H  
HETATM   89  H55 UNL     1      -9.154   1.605   0.787  1.00  0.00           H  
HETATM   90  H56 UNL     1      -9.784   2.877  -1.154  1.00  0.00           H  
HETATM   91  H57 UNL     1      -9.808   1.190  -1.719  1.00  0.00           H  
HETATM   92  H58 UNL     1     -11.686   2.233  -2.552  1.00  0.00           H  
HETATM   93  H59 UNL     1     -12.312   1.170  -1.251  1.00  0.00           H  
HETATM   94  H60 UNL     1     -12.135   2.968  -0.976  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   17   18
CONECT   18   19   66   67
CONECT   19   20   20   21
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   31   84
CONECT   30   85
CONECT   31   32   86   87
CONECT   32   33   88   89
CONECT   33   34   90   91
CONECT   34   92   93   94
END

HMDB0032087
     RDKit          3D
5-Hydroxy-14,16-hentriacontanedione
 94 93  0  0  0  0  0  0  0  0999 V2000
   11.1825    3.7681   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136    2.3979   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.4194   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2167    0.0519   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748   -1.0255   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -1.3389   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -0.4009   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    0.1735   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -0.8881    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -0.4049    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    0.4873    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.2226    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.4900    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -2.2357   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -1.4156   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.0994    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.3770    1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -0.3661    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -0.1790    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.4688    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185    0.3837    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781    0.4203    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.9894    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750    0.1858    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842   -1.2539    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013   -1.4130   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9991   -0.8454   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9920   -1.5116    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3902   -1.0436    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9026   -1.1794   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8220    0.1709    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1658    1.4632    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2639    1.8899   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7099    2.0560   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5459    3.8236   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5212    3.8917   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0061    4.5191   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150    2.0294   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5011    2.3140   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    1.6109   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152    1.7870    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762   -0.1965   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974    0.0652    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132   -1.9921   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8976   -0.9021    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813   -2.3769   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284   -1.6009   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3913   -1.0514   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    0.3512   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365    0.8118    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    0.8266   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266   -1.5185    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -1.5846   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -1.2741    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    0.1816    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    1.4434    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    0.7202    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    0.4773    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.4818   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -1.3079    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.2119    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -2.5700   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -3.1849    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -0.4983   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.9831   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -0.8554   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.6771    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    1.4438    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -0.2343    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.0012   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548   -0.6287    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.0442    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    1.0400   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    0.2225    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    0.6921    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249   -1.8325    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -1.7302    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   -2.4963   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -0.8475   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2406   -1.0206   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9436    0.2211   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6875   -1.4472    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9200   -2.6241   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9939   -1.8977    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9432   -2.1369   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7019    0.0111    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9263    0.2955    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7802    2.2445    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1535    1.6053    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7838    2.8765   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8079    1.1900   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6861    2.2334   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3115    1.1697   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1354    2.9676   -0.9756 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 18 66  1  0
 18 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₆₀O₃

Average Molecular Weight

480.8063

Monoisotopic Molecular Weight

480.454245786

IUPAC Name

5-hydroxyhentriacontane-14,16-dione

Traditional Name

5-hydroxyhentriacontane-14,16-dione

CAS Registry Number

38971-64-1

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC

InChI Identifier

InChI=1S/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3

InChI Key

BQZSEOUERJHFRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
1,3-diketone
1,3-dicarbonyl compound
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032087)
Cell membrane (HMDB: HMDB0032087)

Biofluid or Excreta

Urine (HMDB: HMDB0032087)

Cellular substructure

Extracellular (HMDB: HMDB0032087)
Membrane (HMDB: HMDB0032087)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032087)

Source

Endogenous

Endogenous (HMDB: HMDB0032087)

Plant

Poaceae (HMDB: HMDB0032087)

Animal

Animal (HMDB: HMDB0032087)

Exogenous

Food

Food (HMDB: HMDB0032087)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032087)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032087)

Cellular process

Cell signaling (HMDB: HMDB0032087)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032087)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032087)

Nutrient

Nutrient (HMDB: HMDB0032087)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032087)

Emulsifier (HMDB: HMDB0032087)

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	3.2e-05 g/L	ALOGPS
logP	9.29	ALOGPS
logP	11.01	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	147.44 m³·mol⁻¹	ChemAxon
Polarizability	65.67 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	225.017	30932474
DeepCCS	[M-H]-	222.467	30932474
DeepCCS	[M-2H]-	256.296	30932474
DeepCCS	[M+Na]+	231.649	30932474
AllCCS	[M+H]+	242.8	32859911
AllCCS	[M+H-H2O]+	241.2	32859911
AllCCS	[M+NH4]+	244.2	32859911
AllCCS	[M+Na]+	244.7	32859911
AllCCS	[M-H]-	220.9	32859911
AllCCS	[M+Na-2H]-	224.7	32859911
AllCCS	[M+HCOO]-	229.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-14,16-hentriacontanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC	3880.6	Standard polar	33892256
5-Hydroxy-14,16-hentriacontanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC	3581.1	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC	3612.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C	3630.8	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(O)CCCC)O[Si](C)(C)C	3715.1	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #3	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(O)CCCC)O[Si](C)(C)C	3643.6	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C	3645.6	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TMS,isomer #5	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(O)CCCC)O[Si](C)(C)C	3715.2	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3691.4	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3511.3	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3667.7	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3515.4	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3669.3	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3515.5	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3690.9	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3511.3	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #5	CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3728.6	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #5	CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3568.1	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #6	CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3722.9	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #6	CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3546.7	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #7	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC(O)CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3728.0	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TMS,isomer #7	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC(O)CCCC)O[Si](C)(C)C)O[Si](C)(C)C	3568.5	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3735.2	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3533.3	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3720.0	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3470.2	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3734.9	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC(CCCC)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3533.7	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C	3909.8	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C	3983.6	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C	3909.8	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C	3910.9	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,1TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C	3983.4	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4238.8	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3748.6	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4213.9	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3762.1	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4213.6	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3762.2	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4238.9	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3748.6	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4263.4	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3814.8	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #6	CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4173.0	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #6	CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3773.0	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #7	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4263.3	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,2TBDMS,isomer #7	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC(O)CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3814.7	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4550.2	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3885.7	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4442.9	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #2	CCCCCCCCCCCCCCC=C(CC(=CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3831.5	Standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4550.2	Semi standard non polar	33892256
5-Hydroxy-14,16-hentriacontanedione,3TBDMS,isomer #3	CCCCCCCCCCCCCCC=C(C=C(CCCCCCCCC(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3885.3	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-Hydroxy-14,16-hentriacontanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-7590300000-259136ea5118cd3ed5f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione GC-MS (1 TMS) - 70eV, Positive	splash10-053j-4591130000-69c9939b76adea333a1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 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-Hydroxy-14,16-hentriacontanedione 10V, Positive-QTOF	splash10-03e9-0030900000-fd2344275b15b5385651	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 20V, Positive-QTOF	splash10-08gs-2491200000-38eae2bff593c7dbe0ab	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 40V, Positive-QTOF	splash10-0297-5941000000-9232990abb57b2a56a9d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 10V, Negative-QTOF	splash10-004i-0020900000-3738966c3ab5c2c8ddc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 20V, Negative-QTOF	splash10-01t9-0090400000-d427e1be2aca0f69cbca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 40V, Negative-QTOF	splash10-0pbc-9160100000-44247a1c0d4312135945	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 10V, Positive-QTOF	splash10-03ea-1000900000-01123dfaecb87b3c760a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 20V, Positive-QTOF	splash10-01ot-3011900000-dd7de1a5b546ed585ad7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 40V, Positive-QTOF	splash10-0a4i-9211000000-bebd8915734c1ed342d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 10V, Negative-QTOF	splash10-01t9-0000900000-d0354295d82b4f6b0267	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 20V, Negative-QTOF	splash10-03fr-0030900000-37f594f081d80c974eb2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-14,16-hentriacontanedione 40V, Negative-QTOF	splash10-0600-5396400000-b58d417f2743d55e1626	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB008803

KNApSAcK ID

Not Available

Chemspider ID

35013435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85803355

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5-Hydroxy-14,16-hentriacontanedione (HMDB0032087)

MOL for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

3D MOL for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

3D SDF for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

3D-SDF for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

PDB for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

3D PDB for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

SMILES for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

INCHI for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

Structure for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

3D Structure for HMDB0032087 (5-Hydroxy-14,16-hentriacontanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra