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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:43:18 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041076

Secondary Accession Numbers

HMDB41076

Metabolite Identification

Common Name

erythro-6,8-Octacosanediol

Description

erythro-6,8-Octacosanediol 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-Octacosanediol.

Structure

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


  Mrv0541 05061312222D          

 30 29  0  0  0  0            999 V2000
  -12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    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
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 10  9  1  0  0  0  0
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 22  6  1  0  0  0  0
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 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  END

HMDB0041076
     RDKit          3D
erythro-6,8-Octacosanediol
 88 87  0  0  0  0  0  0  0  0999 V2000
    9.8161   -0.2600   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312222D          

 30 29  0  0  0  0            999 V2000
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 25 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041076

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-6-4-2/h27-30H,3-26H2,1-2H3

> <INCHI_KEY>
YLQMTWQFHUFYEG-UHFFFAOYSA-N

> <FORMULA>
C28H58O2

> <MOLECULAR_WEIGHT>
426.7589

> <EXACT_MASS>
426.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.38787376458953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosane-6,8-diol

> <ALOGPS_LOGP>
9.48

> <JCHEM_LOGP>
10.065417462666668

> <ALOGPS_LOGS>
-7.08

> <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>
133.9256

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041076
     RDKit          3D
erythro-6,8-Octacosanediol
 88 87  0  0  0  0  0  0  0  0999 V2000
    9.8161   -0.2600   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    0.7295   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508    0.9985    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    1.5826    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    1.8377    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159    0.6618    2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -0.5102    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -0.4178    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.4440    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.4082   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.8993    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    0.9058    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -0.4758    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -0.4722    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.4079   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.4703   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -0.7170   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -2.0133   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -3.0232   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -2.6877   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651   -2.4582   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -3.5427   -0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650   -1.1890   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   -1.0781    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334   -1.1503    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.0877    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    1.4174    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9420    1.9740    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238    2.3336    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6049    1.3019    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0244    0.3095   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2561   -0.9122   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368   -0.8773   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279    1.6679   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6308    0.2597   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417    0.0692    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5253    1.7719    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    1.0154   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    2.5977   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.4512    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    2.5877    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    1.0472    3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    0.3365    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -1.0606    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.2884    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.1290    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -1.4853    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    0.1202   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    1.4875    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    1.1095   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -0.6328   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    1.9036    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.1922    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.5959   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.3537    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -1.1275    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.9210   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    0.0654    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.4921    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -0.0022   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.4457   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    0.8805   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    1.3717   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -0.9541   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -0.3870   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -2.0846   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -2.5033   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -3.1360   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -4.0128   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -3.5327   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892   -1.8068   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223   -2.4434   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -3.9114   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -0.3518   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -0.9274   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -1.9997    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2638   -0.9904   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.0941    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3393    0.0056    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3060    2.1508    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    1.4164    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371    1.3600   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    2.9433   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8913    2.7297    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7271    3.2627    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1649    1.2871    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7121    1.5002    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6063    0.3035    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
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 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
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 27 81  1  0
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 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  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     -23.457  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.552  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.218  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.790  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.885  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.216  10.463   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   22                                                       
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   23                                                       
CONECT   22    6   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   27                                                       
CONECT   25   23   28                                                       
CONECT   26   27   28                                                       
CONECT   27   24   26   29                                                  
CONECT   28   25   26   30                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0041076
HETATM    1  C1  UNL     1       9.816  -0.260  -1.821  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.648   0.730  -1.016  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.951   0.999   0.301  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.572   1.583   0.076  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.908   1.838   1.408  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.716   0.662   2.264  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.965  -0.510   1.822  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.530  -0.418   1.451  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.211   0.444   0.295  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.708   0.408  -0.013  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.939   0.899   1.174  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.447   0.906   0.816  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.018  -0.476   0.484  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.496  -0.472   0.194  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.781   0.408  -0.959  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.212   0.470  -1.341  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.834  -0.717  -1.919  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.900  -2.013  -1.241  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.713  -3.023  -2.035  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.107  -2.688  -2.331  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.065  -2.458  -1.228  1.00  0.00           C  
HETATM   22  O1  UNL     1      -6.186  -3.543  -0.373  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.965  -1.189  -0.491  1.00  0.00           C  
HETATM   24  C23 UNL     1      -7.014  -1.078   0.618  1.00  0.00           C  
HETATM   25  O2  UNL     1      -8.233  -1.150   0.034  1.00  0.00           O  
HETATM   26  C24 UNL     1      -6.709   0.088   1.492  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.692   1.417   0.850  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.942   1.974   0.299  1.00  0.00           C  
HETATM   29  C27 UNL     1      -9.024   2.334   1.243  1.00  0.00           C  
HETATM   30  C28 UNL     1      -9.605   1.302   2.127  1.00  0.00           C  
HETATM   31  H1  UNL     1       9.024   0.309  -2.367  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.256  -0.912  -1.103  1.00  0.00           H  
HETATM   33  H3  UNL     1      10.437  -0.877  -2.473  1.00  0.00           H  
HETATM   34  H4  UNL     1      10.828   1.668  -1.564  1.00  0.00           H  
HETATM   35  H5  UNL     1      11.631   0.260  -0.808  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.942   0.069   0.871  1.00  0.00           H  
HETATM   37  H7  UNL     1      10.525   1.772   0.869  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.976   1.015  -0.636  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.740   2.598  -0.386  1.00  0.00           H  
HETATM   40  H10 UNL     1       8.738   2.451   1.967  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.123   2.588   1.332  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.190   1.047   3.210  1.00  0.00           H  
HETATM   43  H13 UNL     1       8.718   0.337   2.717  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.462  -1.061   0.965  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.993  -1.288   2.670  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.928  -0.129   2.371  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.214  -1.485   1.199  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.754   0.120  -0.604  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.421   1.487   0.501  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.526   1.110  -0.847  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.419  -0.633  -0.281  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.270   1.904   1.472  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.990   0.192   2.055  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.378   1.596  -0.067  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.852   1.354   1.627  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.135  -1.128   1.366  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.506  -0.921  -0.412  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.919   0.065   1.103  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.818  -1.492   0.155  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.215  -0.002  -1.867  1.00  0.00           H  
HETATM   61  H31 UNL     1      -0.376   1.446  -0.767  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.807   0.880  -0.458  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.314   1.372  -2.066  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.363  -0.954  -2.958  1.00  0.00           H  
HETATM   65  H35 UNL     1      -3.869  -0.387  -2.279  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.079  -2.085  -0.183  1.00  0.00           H  
HETATM   67  H37 UNL     1      -1.839  -2.503  -1.354  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.179  -3.136  -3.026  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.561  -4.013  -1.547  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.503  -3.533  -2.994  1.00  0.00           H  
HETATM   71  H41 UNL     1      -5.089  -1.807  -3.057  1.00  0.00           H  
HETATM   72  H42 UNL     1      -7.122  -2.443  -1.732  1.00  0.00           H  
HETATM   73  H43 UNL     1      -5.296  -3.911  -0.172  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.146  -0.352  -1.237  1.00  0.00           H  
HETATM   75  H45 UNL     1      -5.017  -0.927  -0.017  1.00  0.00           H  
HETATM   76  H46 UNL     1      -6.843  -2.000   1.249  1.00  0.00           H  
HETATM   77  H47 UNL     1      -8.264  -0.990  -0.921  1.00  0.00           H  
HETATM   78  H48 UNL     1      -5.654  -0.094   1.878  1.00  0.00           H  
HETATM   79  H49 UNL     1      -7.339   0.006   2.401  1.00  0.00           H  
HETATM   80  H50 UNL     1      -6.306   2.151   1.619  1.00  0.00           H  
HETATM   81  H51 UNL     1      -5.922   1.416   0.038  1.00  0.00           H  
HETATM   82  H52 UNL     1      -8.337   1.360  -0.555  1.00  0.00           H  
HETATM   83  H53 UNL     1      -7.648   2.943  -0.224  1.00  0.00           H  
HETATM   84  H54 UNL     1      -9.891   2.730   0.612  1.00  0.00           H  
HETATM   85  H55 UNL     1      -8.727   3.263   1.818  1.00  0.00           H  
HETATM   86  H56 UNL     1      -9.165   1.287   3.154  1.00  0.00           H  
HETATM   87  H57 UNL     1     -10.712   1.500   2.330  1.00  0.00           H  
HETATM   88  H58 UNL     1      -9.606   0.304   1.678  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   23   72
CONECT   22   73
CONECT   23   24   74   75
CONECT   24   25   26   76
CONECT   25   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   84   85
CONECT   30   86   87   88
END

HMDB0041076
     RDKit          3D
erythro-6,8-Octacosanediol
 88 87  0  0  0  0  0  0  0  0999 V2000
    9.8161   -0.2600   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    0.7295   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508    0.9985    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    1.5826    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    1.8377    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159    0.6618    2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -0.5102    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -0.4178    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.4440    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.4082   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.8993    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    0.9058    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -0.4758    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -0.4722    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.4079   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.4703   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -0.7170   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -2.0133   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -3.0232   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -2.6877   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651   -2.4582   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -3.5427   -0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650   -1.1890   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   -1.0781    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334   -1.1503    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.0877    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    1.4174    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9420    1.9740    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238    2.3336    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6049    1.3019    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0244    0.3095   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2561   -0.9122   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368   -0.8773   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279    1.6679   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6308    0.2597   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417    0.0692    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5253    1.7719    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    1.0154   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    2.5977   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.4512    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    2.5877    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    1.0472    3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    0.3365    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -1.0606    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.2884    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.1290    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -1.4853    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    0.1202   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    1.4875    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    1.1095   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -0.6328   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696    1.9036    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.1922    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.5959   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.3537    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -1.1275    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.9210   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    0.0654    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.4921    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -0.0022   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.4457   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    0.8805   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    1.3717   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -0.9541   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -0.3870   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -2.0846   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -2.5033   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -3.1360   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -4.0128   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -3.5327   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892   -1.8068   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223   -2.4434   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -3.9114   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -0.3518   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -0.9274   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8432   -1.9997    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2638   -0.9904   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.0941    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3393    0.0056    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3060    2.1508    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    1.4164    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371    1.3600   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    2.9433   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8913    2.7297    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7271    3.2627    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1649    1.2871    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7121    1.5002    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6063    0.3035    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₈H₅₈O₂

Average Molecular Weight

426.7589

Monoisotopic Molecular Weight

426.4436811

IUPAC Name

octacosane-6,8-diol

Traditional Name

octacosane-6,8-diol

CAS Registry Number

155800-86-5

SMILES

CCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C28H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-6-4-2/h27-30H,3-26H2,1-2H3

InChI Key

YLQMTWQFHUFYEG-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

Membrane (HMDB: HMDB0041076)

Biofluid or Excreta

Urine (HMDB: HMDB0041076)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041076)

Source

Endogenous

Endogenous (HMDB: HMDB0041076)

Plant

Plant (HMDB: HMDB0041076)

Animal

Animal (HMDB: HMDB0041076)

Exogenous

Food

Food (HMDB: HMDB0041076)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041076)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041076)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041076)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041076)

Nutrient

Nutrient (HMDB: HMDB0041076)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041076)

Emulsifier (HMDB: HMDB0041076)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.6e-05 g/L	ALOGPS
logP	9.48	ALOGPS
logP	10.07	ChemAxon
logS	-7.1	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	25	ChemAxon
Refractivity	133.93 m³·mol⁻¹	ChemAxon
Polarizability	60.39 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]+	212.963	31661259
DarkChem	[M-H]-	214.438	31661259
DeepCCS	[M+H]+	211.048	30932474
DeepCCS	[M-H]-	208.498	30932474
DeepCCS	[M-2H]-	241.7	30932474
DeepCCS	[M+Na]+	217.391	30932474
AllCCS	[M+H]+	234.5	32859911
AllCCS	[M+H-H2O]+	232.6	32859911
AllCCS	[M+NH4]+	236.2	32859911
AllCCS	[M+Na]+	236.7	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	215.1	32859911
AllCCS	[M+HCOO]-	218.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Octacosanediol	CCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3157.1	Standard polar	33892256
erythro-6,8-Octacosanediol	CCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3114.7	Standard non polar	33892256
erythro-6,8-Octacosanediol	CCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3202.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Octacosanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C	3144.2	Semi standard non polar	33892256
erythro-6,8-Octacosanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C	3140.4	Semi standard non polar	33892256
erythro-6,8-Octacosanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3177.9	Semi standard non polar	33892256
erythro-6,8-Octacosanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	3436.9	Semi standard non polar	33892256
erythro-6,8-Octacosanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	3431.9	Semi standard non polar	33892256
erythro-6,8-Octacosanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3697.3	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-6,8-Octacosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-5829200000-e985a1d549c7ae014c9a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Octacosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-05i1-9521340000-88e9b258b67db216798a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Octacosanediol 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-Octacosanediol 10V, Positive-QTOF	splash10-0a6r-0003900000-9b2ece13b433660b9656	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 20V, Positive-QTOF	splash10-0a5c-6698700000-6193b7d92fa26afea004	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 40V, Positive-QTOF	splash10-00kf-6495000000-85e0f884a0c493030ebf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 10V, Negative-QTOF	splash10-004i-0001900000-21cabbac62e98bbbb280	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 20V, Negative-QTOF	splash10-056r-3417900000-e64112f4dd433c5fc1d3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 40V, Negative-QTOF	splash10-0a4j-9337000000-3b65bcffd4b03b15fecb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 10V, Positive-QTOF	splash10-056r-2101900000-7a90d42bc62494623212	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 20V, Positive-QTOF	splash10-0abc-9102100000-95d6cf20eb7be218abc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 40V, Positive-QTOF	splash10-0a4l-9100000000-38fb043ae6a867ad2f6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 10V, Negative-QTOF	splash10-004i-0000900000-0f89640cfd2fa52898d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 20V, Negative-QTOF	splash10-004i-1201900000-001a1c9bc2d99a82ab1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 40V, Negative-QTOF	splash10-0pds-5309300000-80bf780492eac5c9c4f5	2021-09-22	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

FDB020951

KNApSAcK ID

Not Available

Chemspider ID

35015096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73082401

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for erythro-6,8-Octacosanediol (HMDB0041076)

MOL for HMDB0041076 (erythro-6,8-Octacosanediol)

3D MOL for HMDB0041076 (erythro-6,8-Octacosanediol)

3D SDF for HMDB0041076 (erythro-6,8-Octacosanediol)

3D-SDF for HMDB0041076 (erythro-6,8-Octacosanediol)

PDB for HMDB0041076 (erythro-6,8-Octacosanediol)

3D PDB for HMDB0041076 (erythro-6,8-Octacosanediol)

SMILES for HMDB0041076 (erythro-6,8-Octacosanediol)

INCHI for HMDB0041076 (erythro-6,8-Octacosanediol)

Structure for HMDB0041076 (erythro-6,8-Octacosanediol)

3D Structure for HMDB0041076 (erythro-6,8-Octacosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra