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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:05 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031282

Secondary Accession Numbers

HMDB31282

Metabolite Identification

Common Name

erythro-7,9-Dotriacontanediol

Description

erythro-7,9-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-7,9-Dotriacontanediol.

Structure

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


  Mrv0541 05061305512D          

 34 33  0  0  0  0            999 V2000
  -14.2164   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9322   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5020   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0730   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3586   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6441   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9296   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2151   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5007   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7862   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0717   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -6.6217    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  6  1  0  0  0  0
  9  7  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  8  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

HMDB0031282
     RDKit          3D
erythro-7,9-Dotriacontanediol
100 99  0  0  0  0  0  0  0  0999 V2000
   13.3308    0.6666   -3.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.5082   -2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985    0.9636   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0966   -0.4117   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0804    0.1392    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    0.2755    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    1.1070    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.3684   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0963    0.2119    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4318    1.0231    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392    0.9017    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117   -0.4753    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.8732    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9718    0.1353    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4383    1.7277   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305512D          

 34 33  0  0  0  0            999 V2000
  -14.2164   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6428   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -6.6217    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  6  1  0  0  0  0
  9  7  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  8  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>
HMDB0031282

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

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

> <INCHI_KEY>
PQOVJTQCPQRHKK-UHFFFAOYSA-N

> <FORMULA>
C32H66O2

> <MOLECULAR_WEIGHT>
482.8652

> <EXACT_MASS>
482.506281356

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82394097394315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontane-7,9-diol

> <ALOGPS_LOGP>
10.05

> <JCHEM_LOGP>
11.843692122666667

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.58002737258288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221345069334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832863263345

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
152.3296

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane-7,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031282
     RDKit          3D
erythro-7,9-Dotriacontanediol
100 99  0  0  0  0  0  0  0  0999 V2000
   13.3308    0.6666   -3.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.5082   -2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985    0.9636   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0966   -0.4117   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685   -0.3222   -2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054   -1.6651   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198   -2.2172   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844   -1.2762   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425   -1.8586    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -0.9081    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -1.5693    2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.9145    3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.7037    2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    0.1392    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    0.2755    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    1.1070    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.3684   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    2.0884    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.5557    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.2119    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772    0.1113    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    1.0231    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392    0.9017    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117   -0.4753    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.8732    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -0.5497    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6268    0.3959    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9718    0.1353    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8606    0.3819   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4983   -0.9490   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7043   -1.1515   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9577   -0.4827   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0223    1.0005   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6188    1.6231   -2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5675   -0.2536   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9998    0.3407   -4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3027    1.2116   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    1.7277   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6803    2.5168   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    0.8303   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019    1.6874   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8932   -1.0921   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747   -0.7911   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877   -0.0150   -3.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299    0.4234   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   -1.5013   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9741   -2.4023   -3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545   -3.1444   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -2.5320   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -0.2686   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -1.1899   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522   -2.0461    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -2.8196    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.0451    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -0.7779    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -1.8009    2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -2.6252    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.1036    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -1.5605    4.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.6856    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -0.2710    3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    1.1182    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.3612    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8026    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.7339    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    2.0755    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.5493   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    2.0208   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    0.4363   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    2.4106   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    3.1088    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    1.6522    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    2.2613    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -0.0186    2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -0.6092    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -0.9438    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.1883   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    2.0985    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469    0.8593    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    1.5916    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    1.2704   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087   -1.1990    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -0.0965    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185   -0.3307   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9668   -1.6147    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2248    1.4294    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9602   -0.8626    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5058    1.2164   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4741    0.6990   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7298   -1.7215   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7621   -1.2396    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8935   -2.2819   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4556   -0.9855   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3256   -0.8749    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7799   -0.8336   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6333    1.4971    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1594    1.2419   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7238    1.1571   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4467    1.6612   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3565    2.6974   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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     -26.537 -14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.807 -13.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.204 -13.901   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.473 -14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.870 -14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.139 -13.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.536 -13.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.806 -14.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.203 -14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.869 -13.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.535 -14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.202 -13.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.868 -14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.534 -13.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.201 -14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.867 -13.901   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.533 -14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.199 -13.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.866 -14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.532 -13.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.198 -14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.865 -13.901   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.531 -14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.197 -13.901   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.136 -14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.472 -13.901   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.470 -13.901   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.138 -14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.804 -14.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.471 -14.671   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.805 -13.901   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.137 -13.901   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.805 -12.361   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.137 -12.361   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    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   26                                                       
CONECT    9    7   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    8   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    HMDB0031282
HETATM    1  C1  UNL     1      13.331   0.667  -3.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.248   1.508  -2.536  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.699   0.964  -1.248  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.097  -0.412  -1.406  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.969  -0.322  -2.410  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.305  -1.665  -2.630  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.720  -2.217  -1.344  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.684  -1.276  -0.791  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.143  -1.859   0.480  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.073  -0.908   1.076  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.614  -1.569   2.326  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.621  -0.914   3.193  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.271  -0.704   2.703  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.080   0.139   1.498  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.510   0.276   1.297  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.269   1.107   0.099  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.123   1.368  -0.334  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.058   2.088   0.534  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.449   1.556   1.848  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.096   0.212   1.840  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.377   0.111   1.070  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.432   1.023   1.589  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.739   0.902   0.827  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.312  -0.475   0.896  1.00  0.00           C  
HETATM   25  O1  UNL     1      -6.568  -0.873   2.216  1.00  0.00           O  
HETATM   26  C25 UNL     1      -7.598  -0.550   0.074  1.00  0.00           C  
HETATM   27  C26 UNL     1      -8.627   0.396   0.568  1.00  0.00           C  
HETATM   28  O2  UNL     1      -8.972   0.135   1.881  1.00  0.00           O  
HETATM   29  C27 UNL     1      -9.861   0.382  -0.345  1.00  0.00           C  
HETATM   30  C28 UNL     1     -10.498  -0.949  -0.414  1.00  0.00           C  
HETATM   31  C29 UNL     1     -11.704  -1.151  -1.222  1.00  0.00           C  
HETATM   32  C30 UNL     1     -12.958  -0.483  -0.874  1.00  0.00           C  
HETATM   33  C31 UNL     1     -13.022   1.001  -0.849  1.00  0.00           C  
HETATM   34  C32 UNL     1     -12.619   1.623  -2.166  1.00  0.00           C  
HETATM   35  H1  UNL     1      13.568  -0.254  -2.561  1.00  0.00           H  
HETATM   36  H2  UNL     1      13.000   0.341  -4.157  1.00  0.00           H  
HETATM   37  H3  UNL     1      14.303   1.212  -3.218  1.00  0.00           H  
HETATM   38  H4  UNL     1      11.438   1.728  -3.278  1.00  0.00           H  
HETATM   39  H5  UNL     1      12.680   2.517  -2.277  1.00  0.00           H  
HETATM   40  H6  UNL     1      12.585   0.830  -0.564  1.00  0.00           H  
HETATM   41  H7  UNL     1      11.002   1.687  -0.812  1.00  0.00           H  
HETATM   42  H8  UNL     1      11.893  -1.092  -1.769  1.00  0.00           H  
HETATM   43  H9  UNL     1      10.775  -0.791  -0.435  1.00  0.00           H  
HETATM   44  H10 UNL     1      10.388  -0.015  -3.386  1.00  0.00           H  
HETATM   45  H11 UNL     1       9.230   0.423  -2.105  1.00  0.00           H  
HETATM   46  H12 UNL     1       8.457  -1.501  -3.325  1.00  0.00           H  
HETATM   47  H13 UNL     1       9.974  -2.402  -3.076  1.00  0.00           H  
HETATM   48  H14 UNL     1       8.154  -3.144  -1.653  1.00  0.00           H  
HETATM   49  H15 UNL     1       9.468  -2.532  -0.618  1.00  0.00           H  
HETATM   50  H16 UNL     1       8.099  -0.269  -0.561  1.00  0.00           H  
HETATM   51  H17 UNL     1       6.867  -1.190  -1.540  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.952  -2.046   1.188  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.644  -2.820   0.245  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.610   0.045   1.331  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.371  -0.778   0.261  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.576  -1.801   2.907  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.277  -2.625   2.035  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.046   0.104   3.565  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.570  -1.561   4.149  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.732  -1.686   2.475  1.00  0.00           H  
HETATM   61  H27 UNL     1       2.593  -0.271   3.515  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.540   1.118   1.520  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.336  -0.361   0.536  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.231   0.803   2.207  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.131  -0.734   1.159  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.844   2.076   0.134  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.758   0.549  -0.770  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.013   2.021  -1.274  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.579   0.436  -0.794  1.00  0.00           H  
HETATM   70  H36 UNL     1      -1.970   2.411  -0.069  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.580   3.109   0.741  1.00  0.00           H  
HETATM   72  H38 UNL     1      -0.742   1.652   2.663  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.305   2.261   2.201  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.361  -0.019   2.915  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.404  -0.609   1.557  1.00  0.00           H  
HETATM   76  H42 UNL     1      -3.747  -0.944   1.236  1.00  0.00           H  
HETATM   77  H43 UNL     1      -3.233   0.188  -0.028  1.00  0.00           H  
HETATM   78  H44 UNL     1      -4.131   2.099   1.442  1.00  0.00           H  
HETATM   79  H45 UNL     1      -4.547   0.859   2.676  1.00  0.00           H  
HETATM   80  H46 UNL     1      -6.446   1.592   1.379  1.00  0.00           H  
HETATM   81  H47 UNL     1      -5.567   1.270  -0.181  1.00  0.00           H  
HETATM   82  H48 UNL     1      -5.609  -1.199   0.454  1.00  0.00           H  
HETATM   83  H49 UNL     1      -6.759  -0.096   2.789  1.00  0.00           H  
HETATM   84  H50 UNL     1      -7.319  -0.331  -0.973  1.00  0.00           H  
HETATM   85  H51 UNL     1      -7.967  -1.615   0.084  1.00  0.00           H  
HETATM   86  H52 UNL     1      -8.225   1.429   0.475  1.00  0.00           H  
HETATM   87  H53 UNL     1      -8.960  -0.863   1.975  1.00  0.00           H  
HETATM   88  H54 UNL     1     -10.506   1.216  -0.041  1.00  0.00           H  
HETATM   89  H55 UNL     1      -9.474   0.699  -1.368  1.00  0.00           H  
HETATM   90  H56 UNL     1      -9.730  -1.721  -0.736  1.00  0.00           H  
HETATM   91  H57 UNL     1     -10.762  -1.240   0.651  1.00  0.00           H  
HETATM   92  H58 UNL     1     -11.893  -2.282  -1.233  1.00  0.00           H  
HETATM   93  H59 UNL     1     -11.456  -0.986  -2.340  1.00  0.00           H  
HETATM   94  H60 UNL     1     -13.326  -0.875   0.131  1.00  0.00           H  
HETATM   95  H61 UNL     1     -13.780  -0.834  -1.565  1.00  0.00           H  
HETATM   96  H62 UNL     1     -12.633   1.497   0.026  1.00  0.00           H  
HETATM   97  H63 UNL     1     -14.159   1.242  -0.779  1.00  0.00           H  
HETATM   98  H64 UNL     1     -11.724   1.157  -2.608  1.00  0.00           H  
HETATM   99  H65 UNL     1     -13.447   1.661  -2.895  1.00  0.00           H  
HETATM  100  H66 UNL     1     -12.357   2.697  -1.949  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   26   82
CONECT   25   83
CONECT   26   27   84   85
CONECT   27   28   29   86
CONECT   28   87
CONECT   29   30   88   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

HMDB0031282
     RDKit          3D
erythro-7,9-Dotriacontanediol
100 99  0  0  0  0  0  0  0  0999 V2000
   13.3308    0.6666   -3.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.5082   -2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985    0.9636   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0966   -0.4117   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685   -0.3222   -2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054   -1.6651   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198   -2.2172   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844   -1.2762   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425   -1.8586    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -0.9081    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   -1.5693    2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.9145    3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.7037    2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    0.1392    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    0.2755    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    1.1070    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.3684   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    2.0884    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.5557    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.2119    1.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772    0.1113    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    1.0231    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392    0.9017    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117   -0.4753    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.8732    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -0.5497    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6268    0.3959    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9718    0.1353    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8606    0.3819   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4983   -0.9490   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7043   -1.1515   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9577   -0.4827   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0223    1.0005   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6188    1.6231   -2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5675   -0.2536   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9998    0.3407   -4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3027    1.2116   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    1.7277   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6803    2.5168   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    0.8303   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019    1.6874   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8932   -1.0921   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747   -0.7911   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877   -0.0150   -3.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299    0.4234   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   -1.5013   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9741   -2.4023   -3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545   -3.1444   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -2.5320   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -0.2686   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -1.1899   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522   -2.0461    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -2.8196    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.0451    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -0.7779    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -1.8009    2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -2.6252    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.1036    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -1.5605    4.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6087   -1.1990    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -0.0965    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3185   -0.3307   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9668   -1.6147    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2248    1.4294    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9602   -0.8626    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7298   -1.7215   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4556   -0.9855   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7799   -0.8336   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7238    1.1571   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4467    1.6612   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3565    2.6974   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,9-Dotriacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₂H₆₆O₂

Average Molecular Weight

482.8652

Monoisotopic Molecular Weight

482.506281356

IUPAC Name

dotriacontane-7,9-diol

Traditional Name

dotriacontane-7,9-diol

CAS Registry Number

193419-73-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

InChI Identifier

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

InChI Key

PQOVJTQCPQRHKK-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

Cytoplasm (HMDB: HMDB0031282)
Cell membrane (HMDB: HMDB0031282)

Biofluid or Excreta

Urine (HMDB: HMDB0031282)

Cellular substructure

Extracellular (HMDB: HMDB0031282)
Membrane (HMDB: HMDB0031282)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031282)

Source

Endogenous

Endogenous (HMDB: HMDB0031282)

Plant

Plant (HMDB: HMDB0031282)

Animal

Animal (HMDB: HMDB0031282)

Exogenous

Food

Food (HMDB: HMDB0031282)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031282)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031282)

Cellular process

Cell signaling (HMDB: HMDB0031282)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031282)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031282)

Nutrient

Nutrient (HMDB: HMDB0031282)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031282)

Emulsifier (HMDB: HMDB0031282)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	77 - 80 °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	10.05	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	68.82 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]+	228.712	31661259
DarkChem	[M-H]-	228.542	31661259
DeepCCS	[M+H]+	223.535	30932474
DeepCCS	[M-H]-	220.985	30932474
DeepCCS	[M-2H]-	254.342	30932474
DeepCCS	[M+Na]+	229.878	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-7,9-Dotriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC	3103.9	Standard polar	33892256
erythro-7,9-Dotriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC	3487.8	Standard non polar	33892256
erythro-7,9-Dotriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC	3615.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-7,9-Dotriacontanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCC)O[Si](C)(C)C	3541.2	Semi standard non polar	33892256
erythro-7,9-Dotriacontanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCC)O[Si](C)(C)C	3541.7	Semi standard non polar	33892256
erythro-7,9-Dotriacontanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3577.2	Semi standard non polar	33892256
erythro-7,9-Dotriacontanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCC)O[Si](C)(C)C(C)(C)C	3844.6	Semi standard non polar	33892256
erythro-7,9-Dotriacontanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCC)O[Si](C)(C)C(C)(C)C	3845.0	Semi standard non polar	33892256
erythro-7,9-Dotriacontanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4114.3	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-7,9-Dotriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gi1-7917600000-20636169a6cc3065de9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-7,9-Dotriacontanediol GC-MS (2 TMS) - 70eV, Positive	splash10-002o-9500162000-e620f335d4ee5ac5d21f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-7,9-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-7,9-Dotriacontanediol 10V, Positive-QTOF	splash10-0159-0000900000-db72b6ace4110bf51b6a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 20V, Positive-QTOF	splash10-014j-3527900000-72083088101cd307b676	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 40V, Positive-QTOF	splash10-05bf-4569300000-e725623553b6e63ed408	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 10V, Negative-QTOF	splash10-001i-0001900000-cba45a66c8851f5a9ff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 20V, Negative-QTOF	splash10-040r-0607900000-d5ecfb91644977242376	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 40V, Negative-QTOF	splash10-044m-4509100000-3bfaead713dfc019e4c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 10V, Positive-QTOF	splash10-00lr-1100900000-fdb6048338a352f6fc41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 20V, Positive-QTOF	splash10-05gi-9202400000-df3bc1f9854e918d14b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-81c31d51b015e51373f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 10V, Negative-QTOF	splash10-001i-0000900000-0ab2ce4d11959ffaf8fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 20V, Negative-QTOF	splash10-001i-0200900000-56f83ed198b8e1aaed34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-7,9-Dotriacontanediol 40V, Negative-QTOF	splash10-0w9s-4404900000-d93f176a6deac3ec2d1a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003326

KNApSAcK ID

Not Available

Chemspider ID

35013339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85739756

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825611

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-7,9-Dotriacontanediol (HMDB0031282)

MOL for HMDB0031282 (erythro-7,9-Dotriacontanediol)

3D MOL for HMDB0031282 (erythro-7,9-Dotriacontanediol)

3D SDF for HMDB0031282 (erythro-7,9-Dotriacontanediol)

3D-SDF for HMDB0031282 (erythro-7,9-Dotriacontanediol)

PDB for HMDB0031282 (erythro-7,9-Dotriacontanediol)

3D PDB for HMDB0031282 (erythro-7,9-Dotriacontanediol)

SMILES for HMDB0031282 (erythro-7,9-Dotriacontanediol)

INCHI for HMDB0031282 (erythro-7,9-Dotriacontanediol)

Structure for HMDB0031282 (erythro-7,9-Dotriacontanediol)

3D Structure for HMDB0031282 (erythro-7,9-Dotriacontanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra