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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:29:53 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040885

Secondary Accession Numbers

HMDB40885

Metabolite Identification

Common Name

10-Octacosene-1,12-diol

Description

10-Octacosene-1,12-diol 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 10-Octacosene-1,12-diol.

Structure

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


  Mrv0541 05061312132D          

 30 29  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   11.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  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 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  END

HMDB0040885
     RDKit          3D
10-Octacosene-1,12-diol
 86 85  0  0  0  0  0  0  0  0999 V2000
  -11.1621   -1.4120    4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0164   -0.7972    3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3177   -1.0485    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2234   -0.4556    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798   -1.0366    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402   -0.4063    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9499    1.4814   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.0350   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.4415   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2401   -0.2755   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    0.4731   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    1.0204   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708    0.5847   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    0.8940   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0856    0.1437    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677    0.2292    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4788   -0.3942    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5598   -2.2957    2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1107   -1.9206   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 86  1  0
M  END


  Mrv0541 05061312132D          

 30 29  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   11.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    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
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040885

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(O)\C=C\CCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+

> <INCHI_KEY>
APNXBSZKFIAFGU-WNAAXNPUSA-N

> <FORMULA>
C28H56O2

> <MOLECULAR_WEIGHT>
424.743

> <EXACT_MASS>
424.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.99750843532297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E)-octacos-10-ene-1,12-diol

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
9.882237182333334

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.699239297800467

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4650806715548748

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
135.191

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-octacos-10-ene-1,12-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040885
     RDKit          3D
10-Octacosene-1,12-diol
 86 85  0  0  0  0  0  0  0  0999 V2000
  -11.1621   -1.4120    4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0164   -0.7972    3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3177   -1.0485    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2234   -0.4556    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798   -1.0366    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402   -0.4063    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1244   -0.6231   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    0.0061   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    1.4814   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.0350   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.4415   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    1.6786   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    1.0798   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.4041   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.8952   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -0.2414   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.8317   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -0.5437    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.2755   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    0.4731   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    1.0204   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708    0.5847   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    0.8940   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    0.4420    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    0.7562    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0856    0.1437    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677    0.2292    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4788   -0.3942    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3108   -1.8352    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5598   -2.2957    2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5823   -0.6271    4.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7936   -2.2880    4.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9889   -1.7483    3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9351    0.2781    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0694   -1.2673    3.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3871   -2.1277    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2553   -0.5322    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446    0.6311    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5132   -0.6398    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550   -2.1349    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5910   -0.8343    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.7974    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844    0.6992    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350   -1.6880   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -0.1077   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.1756   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -0.5413   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    1.9343   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    1.8022   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470    3.1250   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    1.7590   -3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    0.3756   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    1.9447   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    2.7681   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    1.2068   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.3693    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.5386   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -0.7390   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -0.8871   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -0.6111    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -1.9828   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.8557   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -0.4475   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -1.9206   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    0.2675    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.4367   -3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.5943   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    0.7104   -3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    2.1490   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -0.5342   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237    1.0189   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    2.0437   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    0.5406   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -0.6378    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148    0.9684    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    1.9041    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539    0.5757    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255    0.5917    2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9488   -0.9509    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389    1.2082    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -0.5346   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8399    0.1808    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2153   -0.2633    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0289   -2.4367    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194   -1.9589    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3009   -1.8070    1.6262 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
 17 19  1  0
 19 20  2  0
 20 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
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 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
 29 85  1  0
 30 86  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      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.176  13.956   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.176  12.416   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.510  14.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.843  11.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.510  16.266   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.844  17.036   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.844  18.576   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.177  19.346   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      44.177  20.886   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.842   7.796   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   13                                                       
CONECT   12   14   15                                                       
CONECT   13   11   16                                                       
CONECT   14   12   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   28                                                       
CONECT   27   24   29                                                       
CONECT   28   25   26   30                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0040885
HETATM    1  C1  UNL     1     -11.162  -1.412   4.292  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.016  -0.797   3.473  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.318  -1.048   2.028  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.223  -0.456   1.157  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.880  -1.037   1.435  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.840  -0.406   0.553  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.124  -0.623  -0.897  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.051   0.006  -1.778  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.950   1.481  -1.575  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.876   2.035  -2.481  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.510   1.442  -2.219  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.029   1.679  -0.831  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.658   1.080  -0.656  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.604  -0.404  -0.882  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.175  -0.895  -0.654  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.816  -0.241  -1.588  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.173  -0.832  -1.252  1.00  0.00           C  
HETATM   18  O1  UNL     1       2.447  -0.544   0.066  1.00  0.00           O  
HETATM   19  C18 UNL     1       3.240  -0.276  -2.118  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.250   0.473  -1.575  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.304   1.020  -2.449  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.671   0.585  -2.190  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.405   0.894  -0.950  1.00  0.00           C  
HETATM   24  C23 UNL     1       6.897   0.442   0.351  1.00  0.00           C  
HETATM   25  C24 UNL     1       7.780   0.756   1.502  1.00  0.00           C  
HETATM   26  C25 UNL     1       9.086   0.144   1.699  1.00  0.00           C  
HETATM   27  C26 UNL     1      10.168   0.229   0.705  1.00  0.00           C  
HETATM   28  C27 UNL     1      11.479  -0.394   1.259  1.00  0.00           C  
HETATM   29  C28 UNL     1      11.311  -1.835   1.607  1.00  0.00           C  
HETATM   30  O2  UNL     1      12.560  -2.296   2.086  1.00  0.00           O  
HETATM   31  H1  UNL     1     -11.582  -0.627   4.958  1.00  0.00           H  
HETATM   32  H2  UNL     1     -10.794  -2.288   4.836  1.00  0.00           H  
HETATM   33  H3  UNL     1     -11.989  -1.748   3.631  1.00  0.00           H  
HETATM   34  H4  UNL     1      -9.935   0.278   3.717  1.00  0.00           H  
HETATM   35  H5  UNL     1      -9.069  -1.267   3.801  1.00  0.00           H  
HETATM   36  H6  UNL     1     -10.387  -2.128   1.813  1.00  0.00           H  
HETATM   37  H7  UNL     1     -11.255  -0.532   1.731  1.00  0.00           H  
HETATM   38  H8  UNL     1      -9.245   0.631   1.301  1.00  0.00           H  
HETATM   39  H9  UNL     1      -9.513  -0.640   0.082  1.00  0.00           H  
HETATM   40  H10 UNL     1      -7.855  -2.135   1.294  1.00  0.00           H  
HETATM   41  H11 UNL     1      -7.591  -0.834   2.501  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.831  -0.797   0.833  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.884   0.699   0.777  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.235  -1.688  -1.168  1.00  0.00           H  
HETATM   45  H15 UNL     1      -8.067  -0.108  -1.182  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.295  -0.176  -2.837  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.111  -0.541  -1.574  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.907   1.934  -1.911  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.814   1.802  -0.524  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.847   3.125  -2.406  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.156   1.759  -3.520  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.491   0.376  -2.457  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.813   1.945  -2.919  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.017   2.768  -0.561  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.670   1.207  -0.054  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.188   1.369   0.306  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.996   1.539  -1.446  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.969  -0.739  -1.854  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.235  -0.887  -0.104  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.064  -0.611   0.405  1.00  0.00           H  
HETATM   61  H31 UNL     1      -0.097  -1.983  -0.701  1.00  0.00           H  
HETATM   62  H32 UNL     1       0.889   0.856  -1.442  1.00  0.00           H  
HETATM   63  H33 UNL     1       0.584  -0.448  -2.634  1.00  0.00           H  
HETATM   64  H34 UNL     1       2.111  -1.921  -1.406  1.00  0.00           H  
HETATM   65  H35 UNL     1       1.944   0.267   0.358  1.00  0.00           H  
HETATM   66  H36 UNL     1       3.261  -0.437  -3.187  1.00  0.00           H  
HETATM   67  H37 UNL     1       4.138   0.594  -0.519  1.00  0.00           H  
HETATM   68  H38 UNL     1       5.042   0.710  -3.517  1.00  0.00           H  
HETATM   69  H39 UNL     1       5.203   2.149  -2.525  1.00  0.00           H  
HETATM   70  H40 UNL     1       6.751  -0.534  -2.379  1.00  0.00           H  
HETATM   71  H41 UNL     1       7.324   1.019  -3.037  1.00  0.00           H  
HETATM   72  H42 UNL     1       7.488   2.044  -0.860  1.00  0.00           H  
HETATM   73  H43 UNL     1       8.448   0.541  -1.105  1.00  0.00           H  
HETATM   74  H44 UNL     1       6.629  -0.638   0.380  1.00  0.00           H  
HETATM   75  H45 UNL     1       5.915   0.968   0.626  1.00  0.00           H  
HETATM   76  H46 UNL     1       7.886   1.904   1.580  1.00  0.00           H  
HETATM   77  H47 UNL     1       7.154   0.576   2.458  1.00  0.00           H  
HETATM   78  H48 UNL     1       9.525   0.592   2.665  1.00  0.00           H  
HETATM   79  H49 UNL     1       8.949  -0.951   2.046  1.00  0.00           H  
HETATM   80  H50 UNL     1      10.439   1.208   0.318  1.00  0.00           H  
HETATM   81  H51 UNL     1       9.924  -0.535  -0.104  1.00  0.00           H  
HETATM   82  H52 UNL     1      11.840   0.181   2.116  1.00  0.00           H  
HETATM   83  H53 UNL     1      12.215  -0.263   0.442  1.00  0.00           H  
HETATM   84  H54 UNL     1      11.029  -2.437   0.738  1.00  0.00           H  
HETATM   85  H55 UNL     1      10.619  -1.959   2.479  1.00  0.00           H  
HETATM   86  H56 UNL     1      13.301  -1.807   1.626  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   19   64
CONECT   18   65
CONECT   19   20   20   66
CONECT   20   21   67
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   84   85
CONECT   30   86
END

HMDB0040885
     RDKit          3D
10-Octacosene-1,12-diol
 86 85  0  0  0  0  0  0  0  0999 V2000
  -11.1621   -1.4120    4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0164   -0.7972    3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3177   -1.0485    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2234   -0.4556    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798   -1.0366    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402   -0.4063    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1244   -0.6231   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    0.0061   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    1.4814   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.0350   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.4415   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    1.6786   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    1.0798   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.4041   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.8952   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -0.2414   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.8317   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -0.5437    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.2755   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    0.4731   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    1.0204   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708    0.5847   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    0.8940   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    0.4420    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    0.7562    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0856    0.1437    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677    0.2292    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4788   -0.3942    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3108   -1.8352    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5598   -2.2957    2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5823   -0.6271    4.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7936   -2.2880    4.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9889   -1.7483    3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9351    0.2781    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0694   -1.2673    3.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3871   -2.1277    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2553   -0.5322    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446    0.6311    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5132   -0.6398    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550   -2.1349    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5910   -0.8343    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -0.7974    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844    0.6992    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350   -1.6880   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -0.1077   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.1756   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -0.5413   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    1.9343   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    1.8022   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470    3.1250   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    1.7590   -3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    0.3756   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    1.9447   -2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    2.7681   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    1.2068   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.3693    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.5386   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -0.7390   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -0.8871   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -0.6111    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -1.9828   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.8557   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -0.4475   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -1.9206   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    0.2675    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.4367   -3.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    0.5943   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    0.7104   -3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    2.1490   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -0.5342   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237    1.0189   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    2.0437   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    0.5406   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -0.6378    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148    0.9684    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    1.9041    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539    0.5757    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255    0.5917    2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9488   -0.9509    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389    1.2082    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -0.5346   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8399    0.1808    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2153   -0.2633    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0289   -2.4367    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194   -1.9589    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3009   -1.8070    1.6262 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
 17 19  1  0
 19 20  2  0
 20 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
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 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
 29 85  1  0
 30 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₆O₂

Average Molecular Weight

424.743

Monoisotopic Molecular Weight

424.428031036

IUPAC Name

(10E)-octacos-10-ene-1,12-diol

Traditional Name

(10E)-octacos-10-ene-1,12-diol

CAS Registry Number

151454-17-0

SMILES

CCCCCCCCCCCCCCCCC(O)\C=C\CCCCCCCCCO

InChI Identifier

InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+

InChI Key

APNXBSZKFIAFGU-WNAAXNPUSA-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040885)
Cell membrane (HMDB: HMDB0040885)

Biofluid or Excreta

Urine (HMDB: HMDB0040885)

Cellular substructure

Membrane (HMDB: HMDB0040885)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040885)

Source

Endogenous

Endogenous (HMDB: HMDB0040885)

Plant

Plant (HMDB: HMDB0040885)

Animal

Animal (HMDB: HMDB0040885)

Exogenous

Food

Food (HMDB: HMDB0040885)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040885)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040885)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040885)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040885)

Nutrient

Nutrient (HMDB: HMDB0040885)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040885)

Emulsifier (HMDB: HMDB0040885)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	72 - 73 °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	3.7e-05 g/L	ALOGPS
logP	9.59	ALOGPS
logP	9.88	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.5	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	25	ChemAxon
Refractivity	135.19 m³·mol⁻¹	ChemAxon
Polarizability	60 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
DarkChem	[M+H]+	215.28	31661259
DarkChem	[M-H]-	215.933	31661259
DeepCCS	[M+H]+	213.708	30932474
DeepCCS	[M-H]-	211.35	30932474
DeepCCS	[M-2H]-	244.235	30932474
DeepCCS	[M+Na]+	219.893	30932474
AllCCS	[M+H]+	228.2	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	230.0	32859911
AllCCS	[M+Na]+	230.5	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	215.2	32859911
AllCCS	[M+HCOO]-	219.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Octacosene-1,12-diol	CCCCCCCCCCCCCCCCC(O)\C=C\CCCCCCCCCO	2727.2	Standard polar	33892256
10-Octacosene-1,12-diol	CCCCCCCCCCCCCCCCC(O)\C=C\CCCCCCCCCO	3188.4	Standard non polar	33892256
10-Octacosene-1,12-diol	CCCCCCCCCCCCCCCCC(O)\C=C\CCCCCCCCCO	3283.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Octacosene-1,12-diol,1TMS,isomer #1	CCCCCCCCCCCCCCCCC(/C=C/CCCCCCCCCO)O[Si](C)(C)C	3280.2	Semi standard non polar	33892256
10-Octacosene-1,12-diol,1TMS,isomer #2	CCCCCCCCCCCCCCCCC(O)/C=C/CCCCCCCCCO[Si](C)(C)C	3347.1	Semi standard non polar	33892256
10-Octacosene-1,12-diol,2TMS,isomer #1	CCCCCCCCCCCCCCCCC(/C=C/CCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C	3334.9	Semi standard non polar	33892256
10-Octacosene-1,12-diol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(/C=C/CCCCCCCCCO)O[Si](C)(C)C(C)(C)C	3599.3	Semi standard non polar	33892256
10-Octacosene-1,12-diol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC(O)/C=C/CCCCCCCCCO[Si](C)(C)C(C)(C)C	3619.3	Semi standard non polar	33892256
10-Octacosene-1,12-diol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(/C=C/CCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3882.2	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 - 10-Octacosene-1,12-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-6930200000-f3d3646fe4100ad48919	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Octacosene-1,12-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-8901020000-45a09ed098a86fb0122b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Octacosene-1,12-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Octacosene-1,12-diol 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 - 10-Octacosene-1,12-diol 10V, Positive-QTOF	splash10-0a6r-0102900000-9deef3d30d1276184dc1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 20V, Positive-QTOF	splash10-0a70-4932500000-75f04c7af9d413b9a37b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 40V, Positive-QTOF	splash10-002o-6933000000-cc1a78bf5e08df114ac8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 10V, Negative-QTOF	splash10-00di-0001900000-9ad381d14ec237611e81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 20V, Negative-QTOF	splash10-05fr-0123900000-a21925a5096ed976fe9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 40V, Negative-QTOF	splash10-0ftf-5792100000-67897d80a1652c643a5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 10V, Negative-QTOF	splash10-00di-0000900000-9d6156d019d36098c8a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 20V, Negative-QTOF	splash10-00di-0000900000-374bcd97ad612489dfdc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 40V, Negative-QTOF	splash10-0aba-2339400000-a73ec7933aacd83a87e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 10V, Positive-QTOF	splash10-0a6r-2102900000-8632504faa547b4d1f36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 20V, Positive-QTOF	splash10-0a4i-9022600000-4152716f9ca37d8834ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Octacosene-1,12-diol 40V, Positive-QTOF	splash10-0a4l-9010000000-cbadade5c567bbdba22f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020721

KNApSAcK ID

C00057098

Chemspider ID

35015039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752969

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 10-Octacosene-1,12-diol (HMDB0040885)

MOL for HMDB0040885 (10-Octacosene-1,12-diol)

3D MOL for HMDB0040885 (10-Octacosene-1,12-diol)

3D SDF for HMDB0040885 (10-Octacosene-1,12-diol)

3D-SDF for HMDB0040885 (10-Octacosene-1,12-diol)

PDB for HMDB0040885 (10-Octacosene-1,12-diol)

3D PDB for HMDB0040885 (10-Octacosene-1,12-diol)

SMILES for HMDB0040885 (10-Octacosene-1,12-diol)

INCHI for HMDB0040885 (10-Octacosene-1,12-diol)

Structure for HMDB0040885 (10-Octacosene-1,12-diol)

3D Structure for HMDB0040885 (10-Octacosene-1,12-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra