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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:42:59 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041071

Secondary Accession Numbers

HMDB41071

Metabolite Identification

Common Name

erythro-6,8-Heptacosanediol

Description

erythro-6,8-Heptacosanediol 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. Thus, erythro-6,8-heptacosanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on erythro-6,8-Heptacosanediol.

Structure

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


  Mrv0541 05061312222D          

 29 28  0  0  0  0            999 V2000
  -11.8520    6.8427    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
  -11.1375    6.4302    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
  -10.4230    6.8427    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
   -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
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  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

HMDB0041071
     RDKit          3D
erythro-6,8-Heptacosanediol
 85 84  0  0  0  0  0  0  0  0999 V2000
    5.4006    0.6643    6.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.4851    4.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.5921    3.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    1.3445    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    0.3501    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    0.9995    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.5269   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.4156   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.0965   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.1369   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.8715   -2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.9222   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -1.6869   -3.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.8542   -2.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.7170   -3.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -2.0495   -4.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -2.7657   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -1.9768   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -1.7155   -2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -1.0110   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633   -1.7934   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    0.4225   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    1.0789   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    2.4863   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    0.7383    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.1159    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    0.7610    2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.1656    3.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.8648    5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    1.2809    7.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    0.1874    6.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -0.1229    6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    2.3245    5.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    1.9014    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.2320    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.2414    4.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    1.6493    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803    2.2120    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -0.5106    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   -0.0383    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882    1.9002    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    0.3510   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    1.9559   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    2.3060    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -0.2848   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -0.1043    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.4867   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.9756   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.8065   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -0.3588   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.3712   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3975   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -2.5611   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -2.6664   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -2.6957   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.3083   -4.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -1.1618   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.2025   -2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -0.1486   -4.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.0459   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.9898   -4.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -2.7236   -4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -3.7509   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -2.9186   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.0722   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -2.6348   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -2.6748   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.0531   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -1.1690   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7805    0.9476   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    0.8013   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    1.0865   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    2.9372   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    1.4124    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -0.2842    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    2.2313    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    0.6594    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.3290    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    1.2757    3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    2.2719    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8859    0.6866    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030    1.6739    5.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -0.0654    5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696    0.7408    5.3624 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
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  9 10  1  0
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 29 83  1  0
 29 84  1  0
 29 85  1  0
M  END


  Mrv0541 05061312222D          

 29 28  0  0  0  0            999 V2000
  -11.8520    6.8427    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
  -11.1375    6.4302    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
  -10.4230    6.8427    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
   -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
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   -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
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    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
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 21  6  1  0  0  0  0
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 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041071

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
VOOVQMDKNDAOJU-UHFFFAOYSA-N

> <FORMULA>
C27H56O2

> <MOLECULAR_WEIGHT>
412.7323

> <EXACT_MASS>
412.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.77197723743308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosane-6,8-diol

> <ALOGPS_LOGP>
9.33

> <JCHEM_LOGP>
9.620848797666667

> <ALOGPS_LOGS>
-7.01

> <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>
129.32459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041071
     RDKit          3D
erythro-6,8-Heptacosanediol
 85 84  0  0  0  0  0  0  0  0999 V2000
    5.4006    0.6643    6.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.4851    4.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.5921    3.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    1.3445    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    0.3501    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    0.9995    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.5269   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.4156   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.0965   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.1369   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.8715   -2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.9222   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -1.6869   -3.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.8542   -2.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.7170   -3.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -2.0495   -4.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -2.7657   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -1.9768   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -1.7155   -2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -1.0110   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633   -1.7934   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    0.4225   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    1.0789   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    2.4863   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    0.7383    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.1159    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    0.7610    2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.1656    3.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.8648    5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    1.2809    7.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    0.1874    6.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -0.1229    6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    2.3245    5.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    1.9014    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.2320    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.2414    4.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    1.6493    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803    2.2120    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -0.5106    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   -0.0383    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882    1.9002    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    0.3510   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    1.9559   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    2.3060    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -0.2848   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -0.1043    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.4867   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.9756   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.8065   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -0.3588   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.3712   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3975   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -2.5611   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -2.6664   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -2.6957   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.3083   -4.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -1.1618   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.2025   -2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -0.1486   -4.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.0459   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.9898   -4.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -2.7236   -4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -3.7509   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -2.9186   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.0722   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -2.6348   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -2.6748   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.0531   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -1.1690   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -2.7137   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    0.9476   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    0.8013   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    1.0865   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    2.9372   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    1.4124    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -0.2842    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    2.2313    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    0.6594    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.3290    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    1.2757    3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    2.2719    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8859    0.6866    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030    1.6739    5.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -0.0654    5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696    0.7408    5.3624 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
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 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
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 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     -22.124  12.773   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     -20.790  12.003   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     -19.456  12.773   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     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   29  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   21                                                       
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   22                                                       
CONECT   21    6   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    HMDB0041071
HETATM    1  C1  UNL     1       5.401   0.664   6.132  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.549   1.485   4.869  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.129   0.592   3.802  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.311   1.344   2.491  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.893   0.350   1.516  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.129   0.999   0.202  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.862   1.527  -0.383  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.816   0.416  -0.613  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.621   1.096  -1.187  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.450   0.137  -1.461  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.886  -0.871  -2.446  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.971  -1.922  -2.883  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.743  -1.687  -3.630  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.290  -0.854  -2.967  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.591  -0.717  -3.780  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.183  -2.049  -4.011  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.470  -2.766  -2.736  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.433  -1.977  -1.875  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.751  -1.715  -2.535  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.699  -1.011  -1.638  1.00  0.00           C  
HETATM   21  O1  UNL     1      -5.863  -1.793  -0.489  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.588   0.423  -1.460  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.391   1.079  -0.913  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.720   2.486  -0.881  1.00  0.00           O  
HETATM   25  C23 UNL     1      -4.035   0.738   0.492  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.170   1.116   1.423  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.806   0.761   2.846  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.989   1.166   3.717  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.767   0.865   5.165  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.540   1.281   7.045  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.400   0.187   6.080  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.173  -0.123   6.111  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.283   2.325   5.049  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.565   1.901   4.594  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.408  -0.232   3.581  1.00  0.00           H  
HETATM   36  H7  UNL     1       7.110   0.241   4.132  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.306   1.649   2.098  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.980   2.212   2.624  1.00  0.00           H  
HETATM   39  H10 UNL     1       6.187  -0.511   1.482  1.00  0.00           H  
HETATM   40  H11 UNL     1       7.873  -0.038   1.889  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.788   1.900   0.383  1.00  0.00           H  
HETATM   42  H13 UNL     1       7.681   0.351  -0.519  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.094   1.956  -1.404  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.417   2.306   0.239  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.237  -0.285  -1.386  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.581  -0.104   0.331  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.908   1.487  -2.203  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.293   1.976  -0.603  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.631   0.807  -1.707  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.150  -0.359  -0.500  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.369  -0.371  -3.360  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.800  -1.398  -1.990  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.739  -2.561  -1.958  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.591  -2.666  -3.500  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.246  -2.696  -3.882  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.964  -1.308  -4.677  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.586  -1.162  -1.956  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.119   0.203  -2.970  1.00  0.00           H  
HETATM   59  H30 UNL     1      -1.383  -0.149  -4.718  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.228  -0.046  -3.174  1.00  0.00           H  
HETATM   61  H32 UNL     1      -3.172  -1.990  -4.557  1.00  0.00           H  
HETATM   62  H33 UNL     1      -1.532  -2.724  -4.643  1.00  0.00           H  
HETATM   63  H34 UNL     1      -2.979  -3.751  -2.910  1.00  0.00           H  
HETATM   64  H35 UNL     1      -1.543  -2.919  -2.136  1.00  0.00           H  
HETATM   65  H36 UNL     1      -2.996  -1.072  -1.478  1.00  0.00           H  
HETATM   66  H37 UNL     1      -3.628  -2.635  -0.986  1.00  0.00           H  
HETATM   67  H38 UNL     1      -5.196  -2.675  -2.924  1.00  0.00           H  
HETATM   68  H39 UNL     1      -4.555  -1.053  -3.446  1.00  0.00           H  
HETATM   69  H40 UNL     1      -6.777  -1.169  -2.128  1.00  0.00           H  
HETATM   70  H41 UNL     1      -6.055  -2.714  -0.810  1.00  0.00           H  
HETATM   71  H42 UNL     1      -5.781   0.948  -2.469  1.00  0.00           H  
HETATM   72  H43 UNL     1      -6.478   0.801  -0.866  1.00  0.00           H  
HETATM   73  H44 UNL     1      -3.486   1.087  -1.540  1.00  0.00           H  
HETATM   74  H45 UNL     1      -4.104   2.937  -0.234  1.00  0.00           H  
HETATM   75  H46 UNL     1      -3.179   1.412   0.788  1.00  0.00           H  
HETATM   76  H47 UNL     1      -3.678  -0.284   0.663  1.00  0.00           H  
HETATM   77  H48 UNL     1      -5.295   2.231   1.308  1.00  0.00           H  
HETATM   78  H49 UNL     1      -6.120   0.659   1.146  1.00  0.00           H  
HETATM   79  H50 UNL     1      -4.622  -0.329   2.877  1.00  0.00           H  
HETATM   80  H51 UNL     1      -3.884   1.276   3.141  1.00  0.00           H  
HETATM   81  H52 UNL     1      -6.111   2.272   3.545  1.00  0.00           H  
HETATM   82  H53 UNL     1      -6.886   0.687   3.287  1.00  0.00           H  
HETATM   83  H54 UNL     1      -6.203   1.674   5.772  1.00  0.00           H  
HETATM   84  H55 UNL     1      -6.324  -0.065   5.423  1.00  0.00           H  
HETATM   85  H56 UNL     1      -4.670   0.741   5.362  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   65   66
CONECT   19   20   67   68
CONECT   20   21   22   69
CONECT   21   70
CONECT   22   23   71   72
CONECT   23   24   25   73
CONECT   24   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

HMDB0041071
     RDKit          3D
erythro-6,8-Heptacosanediol
 85 84  0  0  0  0  0  0  0  0999 V2000
    5.4006    0.6643    6.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.4851    4.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.5921    3.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    1.3445    2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    0.3501    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    0.9995    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.5269   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.4156   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.0965   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.1369   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.8715   -2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.9222   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -1.6869   -3.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.8542   -2.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.7170   -3.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -2.0495   -4.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -2.7657   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -1.9768   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -1.7155   -2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -1.0110   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633   -1.7934   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    0.4225   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    1.0789   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    2.4863   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349    0.7383    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.1159    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    0.7610    2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    1.1656    3.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.8648    5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    1.2809    7.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    0.1874    6.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -0.1229    6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    2.3245    5.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    1.9014    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.2320    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.2414    4.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    1.6493    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803    2.2120    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -0.5106    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   -0.0383    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882    1.9002    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    0.3510   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    1.9559   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    2.3060    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -0.2848   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -0.1043    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.4867   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.9756   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.8065   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -0.3588   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.3712   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3975   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -2.5611   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -2.6664   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -2.6957   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.3083   -4.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -1.1618   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.2025   -2.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -0.1486   -4.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.0459   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.9898   -4.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -2.7236   -4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -3.7509   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -2.9186   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.0722   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -2.6348   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -2.6748   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.0531   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -1.1690   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -2.7137   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    0.9476   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    0.8013   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    1.0865   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    2.9372   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    1.4124    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -0.2842    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    2.2313    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    0.6594    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.3290    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    1.2757    3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    2.2719    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8859    0.6866    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030    1.6739    5.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -0.0654    5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696    0.7408    5.3624 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
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 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
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 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
Heptacosane-68-diol	ChEMBL, HMDB
6,8-Heptacosanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₂₇H₅₆O₂

Average Molecular Weight

412.7323

Monoisotopic Molecular Weight

412.428031036

IUPAC Name

heptacosane-6,8-diol

Traditional Name

heptacosane-6,8-diol

CAS Registry Number

155800-85-4

SMILES

CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

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

InChI Key

VOOVQMDKNDAOJU-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: HMDB0041071)

Biofluid or Excreta

Urine (HMDB: HMDB0041071)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041071)

Source

Endogenous

Endogenous (HMDB: HMDB0041071)

Plant

Plant (HMDB: HMDB0041071)

Animal

Animal (HMDB: HMDB0041071)

Exogenous

Food

Food (HMDB: HMDB0041071)

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: HMDB0041071)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041071)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041071)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041071)

Nutrient

Nutrient (HMDB: HMDB0041071)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041071)

Emulsifier (HMDB: HMDB0041071)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	66 - 68 °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	4.1e-05 g/L	ALOGPS
logP	9.33	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	57.77 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]+	210.927	31661259
DarkChem	[M-H]-	209.432	31661259
DeepCCS	[M+H]+	208.668	30932474
DeepCCS	[M-H]-	206.118	30932474
DeepCCS	[M-2H]-	239.32	30932474
DeepCCS	[M+Na]+	215.011	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-6,8-Heptacosanediol	CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3174.8	Standard polar	33892256
erythro-6,8-Heptacosanediol	CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3018.2	Standard non polar	33892256
erythro-6,8-Heptacosanediol	CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3099.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Heptacosanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C	3041.7	Semi standard non polar	33892256
erythro-6,8-Heptacosanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C	3038.4	Semi standard non polar	33892256
erythro-6,8-Heptacosanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3075.4	Semi standard non polar	33892256
erythro-6,8-Heptacosanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	3333.1	Semi standard non polar	33892256
erythro-6,8-Heptacosanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	3329.0	Semi standard non polar	33892256
erythro-6,8-Heptacosanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3589.7	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-Heptacosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdp-5859000000-b8cfd57dcadd653b04a3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Heptacosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-009l-9411430000-872ba306ab9b1569bef5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Heptacosanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-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-6,8-Heptacosanediol 10V, Positive-QTOF	splash10-01ot-0009300000-2490ebe5200e701847bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 20V, Positive-QTOF	splash10-002b-4489100000-1ce3804111e3b2de4e24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 40V, Positive-QTOF	splash10-0v4l-7494000000-8d63dca4d767924ffe57	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 10V, Negative-QTOF	splash10-03di-0003900000-4ac3472dbb6381fc2765	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 20V, Negative-QTOF	splash10-03dl-2339500000-df4de769d302e740c7b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 40V, Negative-QTOF	splash10-00ke-9375000000-2394b2befe3792d872de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 10V, Negative-QTOF	splash10-03di-0000900000-5f653bb9fc93b0b9a16a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 20V, Negative-QTOF	splash10-03di-2202900000-a4c9c6fe53579f6d5d09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 40V, Negative-QTOF	splash10-000g-4209100000-0bfdbb1ab2785c5bc19c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 10V, Positive-QTOF	splash10-03dj-4109800000-cf31c4132b6ed8ce094c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 20V, Positive-QTOF	splash10-07os-9112100000-36c8e2a61f407b50440e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-38a3eb02c83b0253293f	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

FDB020946

KNApSAcK ID

Not Available

Chemspider ID

8562444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10387002

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-Heptacosanediol (HMDB0041071)

MOL for HMDB0041071 (erythro-6,8-Heptacosanediol)

3D MOL for HMDB0041071 (erythro-6,8-Heptacosanediol)

3D SDF for HMDB0041071 (erythro-6,8-Heptacosanediol)

3D-SDF for HMDB0041071 (erythro-6,8-Heptacosanediol)

PDB for HMDB0041071 (erythro-6,8-Heptacosanediol)

3D PDB for HMDB0041071 (erythro-6,8-Heptacosanediol)

SMILES for HMDB0041071 (erythro-6,8-Heptacosanediol)

INCHI for HMDB0041071 (erythro-6,8-Heptacosanediol)

Structure for HMDB0041071 (erythro-6,8-Heptacosanediol)

3D Structure for HMDB0041071 (erythro-6,8-Heptacosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra