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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:43:27 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041078

Secondary Accession Numbers

HMDB41078

Metabolite Identification

Common Name

erythro-6,8-Dotriacontanediol

Description

erythro-6,8-Dotriacontanediol 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 erythro-6,8-Dotriacontanediol.

Structure

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


  Mrv0541 05061312222D          

 34 33  0  0  0  0            999 V2000
  -15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.0342    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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  6  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
M  END

HMDB0041078
     RDKit          3D
erythro-6,8-Dotriacontanediol
100 99  0  0  0  0  0  0  0  0999 V2000
   12.5511    0.9939   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    1.4055   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136    0.2124   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681    0.5125   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    1.5404   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    1.9032   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    0.6648   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.0036   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8457   -2.0768   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6058   -3.7072    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.7416    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -3.3909    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.5531    3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -1.2722    4.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.1352    3.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.3131    2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    0.7455    3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    1.1916    3.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.0755    2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    0.3824    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    1.4342    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    2.6523    1.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241    1.7841    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6002    0.6857   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656   -0.4011    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399    1.1439   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8729    2.1830   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    1.7594   -2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083    0.5470   -3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0979    0.1025   -4.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690    0.7732   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4095    0.0699   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9054    1.7893    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.2212   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8488   -0.5696   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2041   -0.1992   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9314    2.2702   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1609    1.8120   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    0.0298   -2.4721 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
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 34100  1  0
M  END


  Mrv0541 05061312222D          

 34 33  0  0  0  0            999 V2000
  -15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3244    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.0342    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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  6  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041078

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H66O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32(34)30-31(33)28-26-6-4-2/h31-34H,3-30H2,1-2H3

> <INCHI_KEY>
WTYSXXNRDGTOIT-UHFFFAOYSA-N

> <FORMULA>
C32H66O2

> <MOLECULAR_WEIGHT>
482.8652

> <EXACT_MASS>
482.506281356

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.9559288788231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontane-6,8-diol

> <ALOGPS_LOGP>
10.06

> <JCHEM_LOGP>
11.843692122666667

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
152.3296

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041078
     RDKit          3D
erythro-6,8-Dotriacontanediol
100 99  0  0  0  0  0  0  0  0999 V2000
   12.5511    0.9939   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    1.4055   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136    0.2124   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681    0.5125   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    1.5404   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    1.9032   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    0.6648   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.0036   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -0.2420   -2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -0.8546   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -2.0768   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.7741   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -3.0287   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -3.7072    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.7416    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -3.3909    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1905   -0.1352    3.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.3131    2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    0.7455    3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    1.1916    3.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.0755    2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    0.3824    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    1.4342    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    2.6523    1.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241    1.7841    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6002    0.6857   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656   -0.4011    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399    1.1439   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8729    2.1830   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    1.7594   -2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083    0.5470   -3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3830    1.8630   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2041   -0.1992   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1936    1.1612   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    2.2702   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    2.6974   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.3353   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107   -0.1026   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    1.3362   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    1.8120   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    0.0298   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -1.0032   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -1.1959   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -0.1118    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -2.5560    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -2.8223   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.3591   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -1.0368   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -3.7082   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -2.6611   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -4.0648    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -4.5414    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -2.4872    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -1.8808    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -4.3069    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -3.7630    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -2.4504    3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -3.2239    4.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -0.8883    5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.4212    4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -0.0750    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.7781    3.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.2316    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.4004    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.0494    4.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    1.6573    4.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    1.7094    4.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    1.9862    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -0.3787    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.7695    3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -0.5969    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    0.6144    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    1.1740    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    3.2901    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694    2.6041   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3558    2.2808    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365    0.2763   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756   -1.0912    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    0.2605   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5859    1.5494    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624    3.1593   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9200    2.3994   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336    2.6014   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779    1.4393   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1699   -0.4518   -4.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34100  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     -28.077  14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.267  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.744  15.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.933  14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.410  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.599  15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.076  15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.743  14.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.409  15.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.075  14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.742  15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.408  14.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.074  15.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.741  14.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.407  15.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.073  14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.739  15.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.406  14.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.072  15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.738  14.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.405  15.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.071  14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.737  15.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.404  14.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.070  15.441   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.266  14.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.264  14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.932  15.441   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.597  15.441   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.265  15.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.598  14.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.931  14.671   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.598  13.131   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.931  13.131   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   26                                                       
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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   27                                                       
CONECT   26    6   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   31                                                       
CONECT   29   27   32                                                       
CONECT   30   31   32                                                       
CONECT   31   28   30   33                                                  
CONECT   32   29   30   34                                                  
CONECT   33   31                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0041078
HETATM    1  C1  UNL     1      12.551   0.994  -0.691  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.229   1.405  -1.320  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.314   0.212  -1.401  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.968   0.513  -2.009  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.269   1.540  -1.190  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.889   1.903  -1.670  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.011   0.665  -1.650  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.627   1.004  -2.096  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.773  -0.242  -2.072  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.706  -0.855  -0.703  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.846  -2.077  -0.676  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.434  -1.774  -1.045  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.586  -3.029  -1.015  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.606  -3.707   0.324  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.052  -2.742   1.379  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.073  -3.391   2.732  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.468  -2.553   3.811  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.126  -1.272   4.205  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.191  -0.135   3.272  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.157   0.313   2.719  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.023   0.746   3.849  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.378   1.192   3.293  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.086   0.076   2.615  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.454   0.382   2.078  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.460   1.434   1.041  1.00  0.00           C  
HETATM   26  O1  UNL     1      -4.946   2.652   1.557  1.00  0.00           O  
HETATM   27  C26 UNL     1      -6.824   1.784   0.527  1.00  0.00           C  
HETATM   28  C27 UNL     1      -7.600   0.686  -0.100  1.00  0.00           C  
HETATM   29  O2  UNL     1      -7.866  -0.401   0.723  1.00  0.00           O  
HETATM   30  C28 UNL     1      -8.940   1.144  -0.632  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.873   2.183  -1.693  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.125   1.759  -2.940  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.808   0.547  -3.551  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.098   0.102  -4.815  1.00  0.00           C  
HETATM   35  H1  UNL     1      13.269   0.773  -1.487  1.00  0.00           H  
HETATM   36  H2  UNL     1      12.409   0.070  -0.074  1.00  0.00           H  
HETATM   37  H3  UNL     1      12.905   1.789   0.001  1.00  0.00           H  
HETATM   38  H4  UNL     1      10.807   2.221  -0.685  1.00  0.00           H  
HETATM   39  H5  UNL     1      11.383   1.863  -2.333  1.00  0.00           H  
HETATM   40  H6  UNL     1      10.849  -0.570  -1.994  1.00  0.00           H  
HETATM   41  H7  UNL     1      10.204  -0.199  -0.366  1.00  0.00           H  
HETATM   42  H8  UNL     1       8.399  -0.448  -2.088  1.00  0.00           H  
HETATM   43  H9  UNL     1       9.175   0.852  -3.053  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.891   2.463  -1.192  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.194   1.161  -0.145  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.931   2.270  -2.722  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.453   2.697  -1.046  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.998   0.335  -0.575  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.411  -0.103  -2.317  1.00  0.00           H  
HETATM   50  H16 UNL     1       4.659   1.336  -3.159  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.161   1.812  -1.495  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.765   0.030  -2.472  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.271  -1.003  -2.744  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.735  -1.196  -0.420  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.315  -0.112   0.044  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.917  -2.556   0.325  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.253  -2.822  -1.412  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.340  -1.359  -2.078  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.010  -1.037  -0.377  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.766  -3.708  -1.852  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.470  -2.661  -1.158  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.594  -4.065   0.634  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.136  -4.541   0.259  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.981  -2.487   1.128  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.711  -1.881   1.396  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.597  -4.307   2.673  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.112  -3.763   2.969  1.00  0.00           H  
HETATM   68  H34 UNL     1      -1.585  -2.450   3.595  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.480  -3.224   4.746  1.00  0.00           H  
HETATM   70  H36 UNL     1      -0.411  -0.888   5.141  1.00  0.00           H  
HETATM   71  H37 UNL     1       1.181  -1.421   4.603  1.00  0.00           H  
HETATM   72  H38 UNL     1       0.976  -0.075   2.537  1.00  0.00           H  
HETATM   73  H39 UNL     1       0.450   0.778   3.968  1.00  0.00           H  
HETATM   74  H40 UNL     1      -0.904   1.232   2.106  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.572  -0.400   2.018  1.00  0.00           H  
HETATM   76  H42 UNL     1      -2.160  -0.049   4.611  1.00  0.00           H  
HETATM   77  H43 UNL     1      -1.577   1.657   4.314  1.00  0.00           H  
HETATM   78  H44 UNL     1      -3.984   1.709   4.058  1.00  0.00           H  
HETATM   79  H45 UNL     1      -3.078   1.986   2.541  1.00  0.00           H  
HETATM   80  H46 UNL     1      -3.492  -0.379   1.782  1.00  0.00           H  
HETATM   81  H47 UNL     1      -4.139  -0.769   3.371  1.00  0.00           H  
HETATM   82  H48 UNL     1      -5.794  -0.597   1.610  1.00  0.00           H  
HETATM   83  H49 UNL     1      -6.087   0.614   2.964  1.00  0.00           H  
HETATM   84  H50 UNL     1      -4.767   1.174   0.210  1.00  0.00           H  
HETATM   85  H51 UNL     1      -4.984   3.290   0.774  1.00  0.00           H  
HETATM   86  H52 UNL     1      -6.669   2.604  -0.231  1.00  0.00           H  
HETATM   87  H53 UNL     1      -7.356   2.281   1.369  1.00  0.00           H  
HETATM   88  H54 UNL     1      -7.037   0.276  -0.979  1.00  0.00           H  
HETATM   89  H55 UNL     1      -8.376  -1.091   0.264  1.00  0.00           H  
HETATM   90  H56 UNL     1      -9.485   0.260  -1.012  1.00  0.00           H  
HETATM   91  H57 UNL     1      -9.586   1.549   0.181  1.00  0.00           H  
HETATM   92  H58 UNL     1      -8.462   3.159  -1.314  1.00  0.00           H  
HETATM   93  H59 UNL     1      -9.920   2.399  -2.002  1.00  0.00           H  
HETATM   94  H60 UNL     1      -8.034   2.601  -3.638  1.00  0.00           H  
HETATM   95  H61 UNL     1      -7.078   1.439  -2.704  1.00  0.00           H  
HETATM   96  H62 UNL     1      -9.854   0.790  -3.751  1.00  0.00           H  
HETATM   97  H63 UNL     1      -8.711  -0.274  -2.777  1.00  0.00           H  
HETATM   98  H64 UNL     1      -8.771  -0.610  -5.349  1.00  0.00           H  
HETATM   99  H65 UNL     1      -7.933   0.964  -5.492  1.00  0.00           H  
HETATM  100  H66 UNL     1      -7.170  -0.452  -4.601  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   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   27   84
CONECT   26   85
CONECT   27   28   86   87
CONECT   28   29   30   88
CONECT   29   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   98   99  100
END

HMDB0041078
     RDKit          3D
erythro-6,8-Dotriacontanediol
100 99  0  0  0  0  0  0  0  0999 V2000
   12.5511    0.9939   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    1.4055   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136    0.2124   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681    0.5125   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    1.5404   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    1.9032   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    0.6648   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.0036   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -0.2420   -2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -0.8546   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -2.0768   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.7741   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -3.0287   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -3.7072    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.7416    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -3.3909    2.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.5531    3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -1.2722    4.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.1352    3.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.3131    2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    0.7455    3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    1.1916    3.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    0.0755    2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    0.3824    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    1.4342    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    2.6523    1.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241    1.7841    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6002    0.6857   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656   -0.4011    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399    1.1439   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8729    2.1830   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254    1.7594   -2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083    0.5470   -3.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0979    0.1025   -4.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690    0.7732   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4095    0.0699   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9054    1.7893    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.2212   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830    1.8630   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8488   -0.5696   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2041   -0.1992   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987   -0.4478   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1747    0.8520   -3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    2.4634   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    1.1612   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    2.2702   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    2.6974   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.3353   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107   -0.1026   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    1.3362   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    1.8120   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    0.0298   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -1.0032   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -1.1959   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -0.1118    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -2.5560    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -2.8223   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.3591   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -1.0368   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -3.7082   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -2.6611   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -4.0648    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -4.5414    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -2.4872    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -1.8808    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -4.3069    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -3.7630    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -2.4504    3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -3.2239    4.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -0.8883    5.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.4212    4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -0.0750    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.7781    3.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.2316    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.4004    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.0494    4.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    1.6573    4.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    1.7094    4.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    1.9862    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -0.3787    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.7695    3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -0.5969    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    0.6144    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    1.1740    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    3.2901    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694    2.6041   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3558    2.2808    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365    0.2763   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756   -1.0912    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    0.2605   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5859    1.5494    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624    3.1593   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9200    2.3994   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336    2.6014   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779    1.4393   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8542    0.7899   -3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7105   -0.2742   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7708   -0.6096   -5.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    0.9636   -5.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1699   -0.4518   -4.6010 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
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  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
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  6 46  1  0
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  8 50  1  0
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 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 34100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,8-Dotriacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₂H₆₆O₂

Average Molecular Weight

482.8652

Monoisotopic Molecular Weight

482.506281356

IUPAC Name

dotriacontane-6,8-diol

Traditional Name

dotriacontane-6,8-diol

CAS Registry Number

155800-89-8

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C32H66O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32(34)30-31(33)28-26-6-4-2/h31-34H,3-30H2,1-2H3

InChI Key

WTYSXXNRDGTOIT-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041078)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041078)

Source

Endogenous

Endogenous (HMDB: HMDB0041078)

Plant

Plant (HMDB: HMDB0041078)

Animal

Animal (HMDB: HMDB0041078)

Exogenous

Food

Food (HMDB: HMDB0041078)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0041078)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041078)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041078)

Lipid metabolism pathway (HMDB: HMDB0041078)

Biochemical process

Lipid transport (HMDB: HMDB0041078)

Role

Biological role

Energy source (HMDB: HMDB0041078)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041078)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	79 - 82 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.4e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	10.06	ALOGPS
logP	11.84	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	152.33 m³·mol⁻¹	ChemAxon
Polarizability	68.96 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]+	228.581	31661259
DarkChem	[M-H]-	228.856	31661259
DeepCCS	[M+H]+	222.984	30932474
DeepCCS	[M-H]-	220.434	30932474
DeepCCS	[M-2H]-	253.905	30932474
DeepCCS	[M+Na]+	229.327	30932474
AllCCS	[M+H]+	249.1	32859911
AllCCS	[M+H-H2O]+	247.6	32859911
AllCCS	[M+NH4]+	250.5	32859911
AllCCS	[M+Na]+	250.8	32859911
AllCCS	[M-H]-	227.5	32859911
AllCCS	[M+Na-2H]-	230.8	32859911
AllCCS	[M+HCOO]-	234.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.17 minutes	32390414
Predicted by Siyang on May 30, 2022	35.7785 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	60.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4628.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	931.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	382.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	400.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	853.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1640.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1390.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3378.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	914.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3028.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1208.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	705.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	726.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	680.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Dotriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3103.3	Standard polar	33892256
erythro-6,8-Dotriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3485.5	Standard non polar	33892256
erythro-6,8-Dotriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3615.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Dotriacontanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C	3555.7	Semi standard non polar	33892256
erythro-6,8-Dotriacontanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C	3552.7	Semi standard non polar	33892256
erythro-6,8-Dotriacontanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3584.2	Semi standard non polar	33892256
erythro-6,8-Dotriacontanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	3854.4	Semi standard non polar	33892256
erythro-6,8-Dotriacontanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	3850.9	Semi standard non polar	33892256
erythro-6,8-Dotriacontanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4122.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Dotriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wt9-5913700000-cdd326a6b1b5dd89ed8d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Dotriacontanediol GC-MS (2 TMS) - 70eV, Positive	splash10-05br-9520152000-59437528a4e3871d5edc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Dotriacontanediol 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 - erythro-6,8-Dotriacontanediol 10V, Positive-QTOF	splash10-0159-0000900000-97dc8d6b4a0c41921c83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 20V, Positive-QTOF	splash10-014j-4327900000-6a22e8eeeed3070df084	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 40V, Positive-QTOF	splash10-0596-4479200000-79fc726e642ea68289b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 10V, Negative-QTOF	splash10-001i-0000900000-48c15bf7fa9e1cc3741b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 20V, Negative-QTOF	splash10-01q9-2306900000-f23e094e8e97a5b024d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 40V, Negative-QTOF	splash10-02a5-7309200000-996cdf1d09666e74aab8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 10V, Negative-QTOF	splash10-001i-0000900000-c3b3b4d7d101e902ee50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 20V, Negative-QTOF	splash10-001i-1201900000-0c193e53065116e2b105	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 40V, Negative-QTOF	splash10-0lyo-5302900000-e0b32e1ed5bcbd4a049b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 10V, Positive-QTOF	splash10-00lr-2000900000-d21cfa97d0f7b34658bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 20V, Positive-QTOF	splash10-06di-9101300000-9893e62d65e41530d081	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Dotriacontanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-6d719f77be56de7ac33e	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

FDB020953

KNApSAcK ID

Not Available

Chemspider ID

35015098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101664409

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889331

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 erythro-6,8-Dotriacontanediol (HMDB0041078)

MOL for HMDB0041078 (erythro-6,8-Dotriacontanediol)

3D MOL for HMDB0041078 (erythro-6,8-Dotriacontanediol)

3D SDF for HMDB0041078 (erythro-6,8-Dotriacontanediol)

3D-SDF for HMDB0041078 (erythro-6,8-Dotriacontanediol)

PDB for HMDB0041078 (erythro-6,8-Dotriacontanediol)

3D PDB for HMDB0041078 (erythro-6,8-Dotriacontanediol)

SMILES for HMDB0041078 (erythro-6,8-Dotriacontanediol)

INCHI for HMDB0041078 (erythro-6,8-Dotriacontanediol)

Structure for HMDB0041078 (erythro-6,8-Dotriacontanediol)

3D Structure for HMDB0041078 (erythro-6,8-Dotriacontanediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra