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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:04 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031278

Secondary Accession Numbers

HMDB31278

Metabolite Identification

Common Name

erythro-8,10-Heptacosanediol

Description

erythro-8,10-Heptacosanediol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on erythro-8,10-Heptacosanediol.

Structure

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


  Mrv0541 05061305512D          

 29 28  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  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  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  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
M  END

HMDB0031278
     RDKit          3D
erythro-8,10-Heptacosanediol
 85 84  0  0  0  0  0  0  0  0999 V2000
   11.1987   -0.1680    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8108   -0.4432   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531    0.3784   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568   -0.0431    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    0.7504   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549    0.5551   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    1.3206   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.3193   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    1.7305    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    1.2052    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.1876    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -0.8151    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -0.9171    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.6239    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.6531   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.3182   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.5724   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.1716   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -2.1389   -1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -1.5728    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.0964    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    0.2567    2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    0.4318   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940   -0.0732   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7910    0.2768    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1910   -0.1983    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6584    0.4220   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6784    1.9279   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6134    2.2896    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.8747    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849   -0.3114    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6254   -0.8489    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5383   -1.4887   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6362   -0.1018   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283    0.2140   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.4323   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769    0.2214    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807   -1.1165    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.8131    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    0.3437    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    0.8341   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -0.5551   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    1.0823   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    2.4485   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    2.0121   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.3278   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.8616    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    2.0267   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    1.7819    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    1.6381    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.2356    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -0.9108    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -0.3729    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.8756    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -1.5898   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    0.0476   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.0545    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -2.6558    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -2.1975   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.6121   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -3.3531   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.3873   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.7178    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.5334   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -3.2754    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.7856   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -2.0194    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -1.9275    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    0.4499    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607   -0.2662    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    1.5647   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.2319   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225    0.3426   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -1.1970   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5531   -0.2351    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8249    1.3416    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8394    0.1003    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -1.3035   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    0.0785   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6964    0.0612   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0656    2.3082   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491    2.2826   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0078    2.4051    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3386    1.4567    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1790    3.1941   -0.1573 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
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  5  6  1  0
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  9 10  1  0
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 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
M  END


  Mrv0541 05061305512D          

 29 28  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  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
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 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
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 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031278

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-27(29)25-26(28)23-21-19-8-6-4-2/h26-29H,3-25H2,1-2H3

> <INCHI_KEY>
UCRIYJGAQPNYAP-UHFFFAOYSA-N

> <FORMULA>
C27H56O2

> <MOLECULAR_WEIGHT>
412.7323

> <EXACT_MASS>
412.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.68661020433328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosane-8,10-diol

> <ALOGPS_LOGP>
9.27

> <JCHEM_LOGP>
9.620848797666667

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371899458

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221344385912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208328638611983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
129.32459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosane-8,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031278
     RDKit          3D
erythro-8,10-Heptacosanediol
 85 84  0  0  0  0  0  0  0  0999 V2000
   11.1987   -0.1680    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8108   -0.4432   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531    0.3784   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568   -0.0431    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    0.7504   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549    0.5551   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    1.3206   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.3193   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    1.7305    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    1.2052    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.1876    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -0.8151    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -0.9171    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.6239    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.6531   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.3182   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.5724   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.1716   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -2.1389   -1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -1.5728    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.0964    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    0.2567    2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    0.4318   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940   -0.0732   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7910    0.2768    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1910   -0.1983    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6584    0.4220   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6784    1.9279   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6134    2.2896    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.8747    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849   -0.3114    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6254   -0.8489    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5383   -1.4887   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6362   -0.1018   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283    0.2140   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.4323   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769    0.2214    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807   -1.1165    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.8131    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    0.3437    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    0.8341   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -0.5551   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    1.0823   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    2.4485   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    2.0121   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.3278   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.8616    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    2.0267   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    1.7819    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    1.6381    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.2356    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -0.9108    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -0.3729    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.8756    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -1.5898   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    0.0476   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.0545    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -2.6558    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -2.1975   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.6121   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -3.3531   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.3873   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.7178    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.5334   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -3.2754    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.7856   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -2.0194    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -1.9275    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    0.4499    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607   -0.2662    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    1.5647   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.2319   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225    0.3426   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -1.1970   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5531   -0.2351    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8249    1.3416    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8394    0.1003    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -1.3035   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    0.0785   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6964    0.0612   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0656    2.3082   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491    2.2826   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0078    2.4051    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3386    1.4567    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1790    3.1941   -0.1573 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  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     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.862  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.528  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.476  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.859  10.669   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.526   9.129   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.859   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   19                                                       
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   20                                                       
CONECT   19    8   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   26                                                       
CONECT   24   22   27                                                       
CONECT   25   26   27                                                       
CONECT   26   23   25   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0031278
HETATM    1  C1  UNL     1      11.199  -0.168   1.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.811  -0.443  -0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.553   0.378  -0.705  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.457  -0.043   0.217  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.169   0.750  -0.045  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.655   0.555  -1.419  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.494   1.321  -1.818  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.149   1.319  -1.280  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.684   1.731   0.015  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.986   1.205   1.314  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.803  -0.188   1.710  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.455  -0.815   1.659  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.790  -0.917   0.346  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.428  -1.624   0.502  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.165  -1.653  -0.889  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.520  -2.318  -0.948  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.458  -1.572  -0.046  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.857  -2.172  -0.073  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.413  -2.139  -1.316  1.00  0.00           O  
HETATM   20  C19 UNL     1      -4.646  -1.573   1.033  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.817  -0.096   1.014  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.556   0.257   2.167  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.427   0.432  -0.226  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.794  -0.073  -0.531  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.791   0.277   0.529  1.00  0.00           C  
HETATM   26  C24 UNL     1      -9.191  -0.198   0.158  1.00  0.00           C  
HETATM   27  C25 UNL     1      -9.658   0.422  -1.131  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.678   1.928  -0.999  1.00  0.00           C  
HETATM   29  C27 UNL     1     -10.613   2.290   0.124  1.00  0.00           C  
HETATM   30  H1  UNL     1      10.916   0.875   1.342  1.00  0.00           H  
HETATM   31  H2  UNL     1      12.285  -0.311   1.262  1.00  0.00           H  
HETATM   32  H3  UNL     1      10.625  -0.849   1.746  1.00  0.00           H  
HETATM   33  H4  UNL     1      10.538  -1.489  -0.546  1.00  0.00           H  
HETATM   34  H5  UNL     1      11.636  -0.102  -1.000  1.00  0.00           H  
HETATM   35  H6  UNL     1       9.328   0.214  -1.777  1.00  0.00           H  
HETATM   36  H7  UNL     1       9.827   1.432  -0.557  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.777   0.221   1.253  1.00  0.00           H  
HETATM   38  H9  UNL     1       8.281  -1.116   0.156  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.318   1.813   0.164  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.468   0.344   0.731  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.531   0.834  -2.121  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.565  -0.555  -1.667  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.347   1.082  -2.966  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.810   2.449  -1.979  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.555   2.012  -2.027  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.637   0.328  -1.623  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.078   2.862   0.087  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.570   2.027  -0.038  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.256   1.782   2.043  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.953   1.638   1.723  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.090  -0.236   2.818  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.538  -0.911   1.273  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.779  -0.373   2.444  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.605  -1.876   2.040  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.375  -1.590  -0.312  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.560   0.048  -0.076  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.198  -1.055   1.211  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.557  -2.656   0.884  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.515  -2.197  -1.600  1.00  0.00           H  
HETATM   60  H31 UNL     1      -0.209  -0.612  -1.295  1.00  0.00           H  
HETATM   61  H32 UNL     1      -1.430  -3.353  -0.508  1.00  0.00           H  
HETATM   62  H33 UNL     1      -1.894  -2.387  -1.985  1.00  0.00           H  
HETATM   63  H34 UNL     1      -2.098  -1.718   1.002  1.00  0.00           H  
HETATM   64  H35 UNL     1      -2.532  -0.533  -0.358  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.722  -3.275   0.179  1.00  0.00           H  
HETATM   66  H37 UNL     1      -3.837  -1.786  -2.035  1.00  0.00           H  
HETATM   67  H38 UNL     1      -5.683  -2.019   0.964  1.00  0.00           H  
HETATM   68  H39 UNL     1      -4.180  -1.928   1.994  1.00  0.00           H  
HETATM   69  H40 UNL     1      -3.844   0.450   1.157  1.00  0.00           H  
HETATM   70  H41 UNL     1      -5.261  -0.266   2.940  1.00  0.00           H  
HETATM   71  H42 UNL     1      -5.457   1.565  -0.102  1.00  0.00           H  
HETATM   72  H43 UNL     1      -4.715   0.232  -1.078  1.00  0.00           H  
HETATM   73  H44 UNL     1      -7.123   0.343  -1.531  1.00  0.00           H  
HETATM   74  H45 UNL     1      -6.782  -1.197  -0.614  1.00  0.00           H  
HETATM   75  H46 UNL     1      -7.553  -0.235   1.509  1.00  0.00           H  
HETATM   76  H47 UNL     1      -7.825   1.342   0.726  1.00  0.00           H  
HETATM   77  H48 UNL     1      -9.839   0.100   1.014  1.00  0.00           H  
HETATM   78  H49 UNL     1      -9.209  -1.303  -0.006  1.00  0.00           H  
HETATM   79  H50 UNL     1      -9.040   0.079  -1.981  1.00  0.00           H  
HETATM   80  H51 UNL     1     -10.696   0.061  -1.375  1.00  0.00           H  
HETATM   81  H52 UNL     1     -10.066   2.308  -1.976  1.00  0.00           H  
HETATM   82  H53 UNL     1      -8.649   2.283  -0.818  1.00  0.00           H  
HETATM   83  H54 UNL     1     -10.008   2.405   1.046  1.00  0.00           H  
HETATM   84  H55 UNL     1     -11.339   1.457   0.300  1.00  0.00           H  
HETATM   85  H56 UNL     1     -11.179   3.194  -0.157  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   20   65
CONECT   19   66
CONECT   20   21   67   68
CONECT   21   22   23   69
CONECT   22   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   75   76
CONECT   26   27   77   78
CONECT   27   28   79   80
CONECT   28   29   81   82
CONECT   29   83   84   85
END

HMDB0031278
     RDKit          3D
erythro-8,10-Heptacosanediol
 85 84  0  0  0  0  0  0  0  0999 V2000
   11.1987   -0.1680    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8108   -0.4432   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531    0.3784   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568   -0.0431    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    0.7504   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549    0.5551   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    1.3206   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.3193   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    1.7305    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861    1.2052    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.1876    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -0.8151    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -0.9171    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.6239    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.6531   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.3182   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.5724   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.1716   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -2.1389   -1.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -1.5728    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.0964    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    0.2567    2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    0.4318   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940   -0.0732   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7910    0.2768    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1910   -0.1983    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6584    0.4220   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6784    1.9279   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6134    2.2896    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.8747    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849   -0.3114    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6254   -0.8489    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5383   -1.4887   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6362   -0.1018   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283    0.2140   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.4323   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769    0.2214    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807   -1.1165    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.8131    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    0.3437    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    0.8341   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -0.5551   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    1.0823   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    2.4485   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    2.0121   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.3278   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.8616    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    2.0267   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    1.7819    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    1.6381    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -0.2356    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -0.9108    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -0.3729    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.8756    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -1.5898   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    0.0476   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.0545    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -2.6558    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151   -2.1975   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.6121   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -3.3531   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.3873   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.7178    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.5334   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -3.2754    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.7856   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -2.0194    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -1.9275    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    0.4499    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607   -0.2662    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    1.5647   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.2319   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225    0.3426   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -1.1970   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5531   -0.2351    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8249    1.3416    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8394    0.1003    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -1.3035   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0403    0.0785   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6964    0.0612   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0656    2.3082   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491    2.2826   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0078    2.4051    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3386    1.4567    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1790    3.1941   -0.1573 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8,10-Heptacosanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₂₇H₅₆O₂

Average Molecular Weight

412.7323

Monoisotopic Molecular Weight

412.428031036

IUPAC Name

heptacosane-8,10-diol

Traditional Name

heptacosane-8,10-diol

CAS Registry Number

193419-76-0

SMILES

CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

InChI=1S/C27H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-27(29)25-26(28)23-21-19-8-6-4-2/h26-29H,3-25H2,1-2H3

InChI Key

UCRIYJGAQPNYAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain 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: HMDB0031278)
Cell membrane (HMDB: HMDB0031278)

Biofluid or Excreta

Urine (HMDB: HMDB0031278)

Cellular substructure

Extracellular (HMDB: HMDB0031278)
Membrane (HMDB: HMDB0031278)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031278)

Source

Endogenous

Endogenous (HMDB: HMDB0031278)

Plant

Plant (HMDB: HMDB0031278)

Animal

Animal (HMDB: HMDB0031278)

Exogenous

Food

Food (HMDB: HMDB0031278)

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: HMDB0031278)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031278)

Cellular process

Cell signaling (HMDB: HMDB0031278)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031278)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031278)

Nutrient

Nutrient (HMDB: HMDB0031278)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031278)

Emulsifier (HMDB: HMDB0031278)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	54 - 56 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.3e-05 g/L	ALOGPS
logP	9.27	ALOGPS
logP	9.62	ChemAxon
logS	-7	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	24	ChemAxon
Refractivity	129.32 m³·mol⁻¹	ChemAxon
Polarizability	57.69 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]+	209.632	31661259
DarkChem	[M-H]-	209.212	31661259
DeepCCS	[M+H]+	210.394	30932474
DeepCCS	[M-H]-	207.844	30932474
DeepCCS	[M-2H]-	241.047	30932474
DeepCCS	[M+Na]+	216.737	30932474
AllCCS	[M+H]+	230.4	32859911
AllCCS	[M+H-H2O]+	228.4	32859911
AllCCS	[M+NH4]+	232.2	32859911
AllCCS	[M+Na]+	232.7	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	211.6	32859911
AllCCS	[M+HCOO]-	214.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Heptacosanediol	CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3180.6	Standard polar	33892256
erythro-8,10-Heptacosanediol	CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3017.8	Standard non polar	33892256
erythro-8,10-Heptacosanediol	CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3098.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Heptacosanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C	3019.9	Semi standard non polar	33892256
erythro-8,10-Heptacosanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C	3021.3	Semi standard non polar	33892256
erythro-8,10-Heptacosanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3060.6	Semi standard non polar	33892256
erythro-8,10-Heptacosanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C(C)(C)C	3318.1	Semi standard non polar	33892256
erythro-8,10-Heptacosanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C(C)(C)C	3318.5	Semi standard non polar	33892256
erythro-8,10-Heptacosanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3577.3	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-8,10-Heptacosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-032c-4749000000-dbb71897e8817560bd0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Heptacosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-0kbf-9322530000-515dbf787ef874b01bf7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Heptacosanediol 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-8,10-Heptacosanediol 10V, Positive-QTOF	splash10-01ot-0009300000-81ac33f16b6158fc33b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 20V, Positive-QTOF	splash10-004j-2679100000-ef20637d8bfcf107fcb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 40V, Positive-QTOF	splash10-0553-4694000000-02386ebfd23bc937a096	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 10V, Negative-QTOF	splash10-03di-0113900000-ec84cd3e423812ac92c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 20V, Negative-QTOF	splash10-01ox-0896500000-3878ab2d4f2e6c01f565	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 40V, Negative-QTOF	splash10-00pl-4792000000-67d2ad0bdfbfa09c5dbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 10V, Positive-QTOF	splash10-03dj-3119800000-5ff7d4a0d2468bfb1229	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 20V, Positive-QTOF	splash10-0btc-9213200000-a92cca1861011921a62a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-0959e2f075436948d589	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 10V, Negative-QTOF	splash10-03di-0000900000-ee7773dd8db4cabadc50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 20V, Negative-QTOF	splash10-03di-0211900000-d89f1f9d8caaa20a50b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Heptacosanediol 40V, Negative-QTOF	splash10-03du-2219100000-d717e3369140d3c11bcb	2021-09-22	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

FDB003322

KNApSAcK ID

Not Available

Chemspider ID

23255606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85739765

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-8,10-Heptacosanediol (HMDB0031278)

MOL for HMDB0031278 (erythro-8,10-Heptacosanediol)

3D MOL for HMDB0031278 (erythro-8,10-Heptacosanediol)

3D SDF for HMDB0031278 (erythro-8,10-Heptacosanediol)

3D-SDF for HMDB0031278 (erythro-8,10-Heptacosanediol)

PDB for HMDB0031278 (erythro-8,10-Heptacosanediol)

3D PDB for HMDB0031278 (erythro-8,10-Heptacosanediol)

SMILES for HMDB0031278 (erythro-8,10-Heptacosanediol)

INCHI for HMDB0031278 (erythro-8,10-Heptacosanediol)

Structure for HMDB0031278 (erythro-8,10-Heptacosanediol)

3D Structure for HMDB0031278 (erythro-8,10-Heptacosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra