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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:44:22 UTC

Update Date

2022-03-07 02:54:58 UTC

HMDB ID

HMDB0036581

Secondary Accession Numbers

HMDB36581

Metabolite Identification

Common Name

1,26-Hexacosanediol

Description

1,26-Hexacosanediol 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, 1,26-hexacosanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,26-Hexacosanediol.

Structure

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


  Mrv0541 05061309132D          

 28 27  0  0  0  0            999 V2000
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  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
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  END

HMDB0036581
     RDKit          3D
1,26-Hexacosanediol
 82 81  0  0  0  0  0  0  0  0999 V2000
   12.1422    0.6889   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0152    0.8379   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605    1.5839   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    0.8740   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709   -0.4920   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -1.1639   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -0.3520   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -1.0096   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -0.1583   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -0.0117    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387    0.8192    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.2128    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.1602    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -1.9182    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -1.5116    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -0.2140    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -0.0284    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -1.0649    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -1.1068   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.1866   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305    0.6155   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379   -0.3249   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0281    0.3429   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912   -0.5322   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5200   -0.1069   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1871    1.0935   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    2.4349   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5748    3.3434   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3948    0.0746   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8671    1.4371   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0845   -0.1505   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658    2.5792   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6934    1.6963    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    1.5153   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640    0.9132   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -1.1157   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -0.4399    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -2.1851   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -1.2654   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    0.6341   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.2902    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -1.1192   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -2.0429   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.5027   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    0.8517   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.9516    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.5432    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.8235    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.8944    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    0.9368    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.1757   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.8031    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.1247    2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -3.0115    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -2.1034    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -2.2959    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.5250    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    0.0796    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.5803    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.9662    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.0908    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -2.0741    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -0.7534    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.2948   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -1.9762   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.9776   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.1369   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636    0.8547    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    1.5832   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -0.4385   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436   -1.3148   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0559    1.3746   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.4011    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1926   -0.8758   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647   -1.5180   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2398   -0.9737   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5373   -0.0871    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2088    1.1325   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4618    0.9659   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4502    2.7521    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7292    2.6529   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8598    2.9135   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
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 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
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 17 60  1  0
 17 61  1  0
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 18 63  1  0
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 21 68  1  0
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 22 70  1  0
 22 71  1  0
 23 72  1  0
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 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
M  END


  Mrv0541 05061309132D          

 28 27  0  0  0  0            999 V2000
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  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
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036581

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C26H54O2/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28/h27-28H,1-26H2

> <INCHI_KEY>
IDELJCANVIPGPV-UHFFFAOYSA-N

> <FORMULA>
C26H54O2

> <MOLECULAR_WEIGHT>
398.7058

> <EXACT_MASS>
398.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.93806750408753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosane-1,26-diol

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
9.149153959333333

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912294139966564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.28559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosane-1,26-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036581
     RDKit          3D
1,26-Hexacosanediol
 82 81  0  0  0  0  0  0  0  0999 V2000
   12.1422    0.6889   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0152    0.8379   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605    1.5839   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    0.8740   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709   -0.4920   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -1.1639   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -0.3520   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -1.0096   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -0.1583   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -0.0117    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387    0.8192    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.2128    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.1602    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -1.9182    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -1.5116    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -0.2140    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -0.0284    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -1.0649    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -1.1068   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.1866   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305    0.6155   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379   -0.3249   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0281    0.3429   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912   -0.5322   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5200   -0.1069   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1871    1.0935   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    2.4349   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5748    3.3434   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3948    0.0746   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8671    1.4371   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0845   -0.1505   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658    2.5792   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6934    1.6963    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    1.5153   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640    0.9132   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -1.1157   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -0.4399    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -2.1851   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -1.2654   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    0.6341   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.2902    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -1.1192   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -2.0429   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.5027   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    0.8517   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.9516    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.5432    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.8235    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.8944    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    0.9368    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.1757   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.8031    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.1247    2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -3.0115    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -2.1034    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -2.2959    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.5250    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    0.0796    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.5803    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.9662    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.0908    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -2.0741    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -0.7534    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.2948   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -1.9762   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.9776   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.1369   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636    0.8547    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    1.5832   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -0.4385   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436   -1.3148   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0559    1.3746   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.4011    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1926   -0.8758   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647   -1.5180   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2398   -0.9737   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5373   -0.0871    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2088    1.1325   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4618    0.9659   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4502    2.7521    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7292    2.6529   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8598    2.9135   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
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      17.544   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.879   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.546   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.880   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.214   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.547   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.881   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.215   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.548   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      34.882   0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0036581
HETATM    1  O1  UNL     1      12.142   0.689  -2.110  1.00  0.00           O  
HETATM    2  C1  UNL     1      12.015   0.838  -0.736  1.00  0.00           C  
HETATM    3  C2  UNL     1      10.761   1.584  -0.355  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.504   0.874  -0.833  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.371  -0.492  -0.262  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.136  -1.164  -0.779  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.924  -0.352  -0.379  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.646  -1.010  -0.859  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.478  -0.158  -0.463  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.410  -0.012   1.017  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.239   0.819   1.473  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.907   0.213   1.032  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.724  -1.160   1.589  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.508  -1.918   1.246  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.835  -1.512   1.650  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.381  -0.214   1.217  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.839  -0.028   1.665  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.757  -1.065   1.119  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.812  -1.107  -0.389  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.273   0.187  -0.974  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.630   0.615  -0.543  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.738  -0.325  -0.878  1.00  0.00           C  
HETATM   23  C22 UNL     1      -8.028   0.343  -0.328  1.00  0.00           C  
HETATM   24  C23 UNL     1      -9.191  -0.532  -0.621  1.00  0.00           C  
HETATM   25  C24 UNL     1     -10.520  -0.107  -0.168  1.00  0.00           C  
HETATM   26  C25 UNL     1     -11.187   1.094  -0.667  1.00  0.00           C  
HETATM   27  C26 UNL     1     -10.592   2.435  -0.501  1.00  0.00           C  
HETATM   28  O2  UNL     1     -11.575   3.343  -1.045  1.00  0.00           O  
HETATM   29  H1  UNL     1      11.395   0.075  -2.392  1.00  0.00           H  
HETATM   30  H2  UNL     1      12.867   1.437  -0.357  1.00  0.00           H  
HETATM   31  H3  UNL     1      12.085  -0.150  -0.285  1.00  0.00           H  
HETATM   32  H4  UNL     1      10.766   2.579  -0.839  1.00  0.00           H  
HETATM   33  H5  UNL     1      10.693   1.696   0.728  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.669   1.515  -0.449  1.00  0.00           H  
HETATM   35  H7  UNL     1       9.464   0.913  -1.929  1.00  0.00           H  
HETATM   36  H8  UNL     1      10.283  -1.116  -0.380  1.00  0.00           H  
HETATM   37  H9  UNL     1       9.235  -0.440   0.862  1.00  0.00           H  
HETATM   38  H10 UNL     1       8.112  -2.185  -0.358  1.00  0.00           H  
HETATM   39  H11 UNL     1       8.177  -1.265  -1.894  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.971   0.634  -0.848  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.967  -0.290   0.727  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.694  -1.119  -1.953  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.546  -2.043  -0.446  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.524  -0.503  -0.917  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.670   0.852  -0.923  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.415  -0.952   1.593  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.325   0.543   1.390  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.345   1.824   1.017  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.245   0.894   2.559  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.159   0.937   1.377  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.818   0.176  -0.074  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.630  -1.803   1.292  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.873  -1.125   2.723  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.647  -3.011   1.600  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.556  -2.103   0.102  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.615  -2.296   1.408  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.837  -1.525   2.799  1.00  0.00           H  
HETATM   58  H30 UNL     1      -1.216   0.080   0.176  1.00  0.00           H  
HETATM   59  H31 UNL     1      -0.868   0.580   1.853  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.144   0.966   1.336  1.00  0.00           H  
HETATM   61  H33 UNL     1      -2.830  -0.091   2.752  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.626  -2.074   1.511  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.798  -0.753   1.436  1.00  0.00           H  
HETATM   64  H36 UNL     1      -2.780  -1.295  -0.791  1.00  0.00           H  
HETATM   65  H37 UNL     1      -4.412  -1.976  -0.695  1.00  0.00           H  
HETATM   66  H38 UNL     1      -3.555   0.978  -0.658  1.00  0.00           H  
HETATM   67  H39 UNL     1      -4.200   0.137  -2.079  1.00  0.00           H  
HETATM   68  H40 UNL     1      -5.664   0.855   0.531  1.00  0.00           H  
HETATM   69  H41 UNL     1      -5.855   1.583  -1.070  1.00  0.00           H  
HETATM   70  H42 UNL     1      -6.919  -0.439  -1.960  1.00  0.00           H  
HETATM   71  H43 UNL     1      -6.644  -1.315  -0.436  1.00  0.00           H  
HETATM   72  H44 UNL     1      -8.056   1.375  -0.667  1.00  0.00           H  
HETATM   73  H45 UNL     1      -7.876   0.401   0.792  1.00  0.00           H  
HETATM   74  H46 UNL     1      -9.193  -0.876  -1.702  1.00  0.00           H  
HETATM   75  H47 UNL     1      -8.965  -1.518  -0.084  1.00  0.00           H  
HETATM   76  H48 UNL     1     -11.240  -0.974  -0.367  1.00  0.00           H  
HETATM   77  H49 UNL     1     -10.537  -0.087   0.973  1.00  0.00           H  
HETATM   78  H50 UNL     1     -12.209   1.133  -0.181  1.00  0.00           H  
HETATM   79  H51 UNL     1     -11.462   0.966  -1.763  1.00  0.00           H  
HETATM   80  H52 UNL     1     -10.450   2.752   0.531  1.00  0.00           H  
HETATM   81  H53 UNL     1      -9.729   2.653  -1.178  1.00  0.00           H  
HETATM   82  H54 UNL     1     -11.860   2.914  -1.872  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   82
END

HMDB0036581
     RDKit          3D
1,26-Hexacosanediol
 82 81  0  0  0  0  0  0  0  0999 V2000
   12.1422    0.6889   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0152    0.8379   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605    1.5839   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    0.8740   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709   -0.4920   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -1.1639   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -0.3520   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -1.0096   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -0.1583   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -0.0117    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387    0.8192    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.2128    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.1602    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -1.9182    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -1.5116    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -0.2140    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -0.0284    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -1.0649    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -1.1068   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.1866   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305    0.6155   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379   -0.3249   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0281    0.3429   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1912   -0.5322   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5200   -0.1069   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1871    1.0935   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    2.4349   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5748    3.3434   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3948    0.0746   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8671    1.4371   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0845   -0.1505   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658    2.5792   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6934    1.6963    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    1.5153   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640    0.9132   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -1.1157   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -0.4399    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -2.1851   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -1.2654   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    0.6341   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.2902    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -1.1192   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -2.0429   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.5027   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    0.8517   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.9516    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.5432    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.8235    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.8944    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    0.9368    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.1757   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.8031    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.1247    2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -3.0115    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -2.1034    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -2.2959    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.5250    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    0.0796    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.5803    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.9662    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.0908    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -2.0741    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -0.7534    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.2948   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -1.9762   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.9776   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    0.1369   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636    0.8547    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    1.5832   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   -0.4385   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436   -1.3148   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0559    1.3746   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.4011    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1926   -0.8758   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9647   -1.5180   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2398   -0.9737   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5373   -0.0871    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2088    1.1325   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4618    0.9659   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4502    2.7521    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7292    2.6529   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8598    2.9135   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₅₄O₂

Average Molecular Weight

398.7058

Monoisotopic Molecular Weight

398.412380972

IUPAC Name

hexacosane-1,26-diol

Traditional Name

hexacosane-1,26-diol

CAS Registry Number

15541-01-2

SMILES

OCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C26H54O2/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28/h27-28H,1-26H2

InChI Key

IDELJCANVIPGPV-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036581)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036581)

Source

Endogenous

Endogenous (HMDB: HMDB0036581)

Plant

Plant (HMDB: HMDB0036581)

Animal

Animal (HMDB: HMDB0036581)

Exogenous

Food

Food (HMDB: HMDB0036581)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0036581)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036581)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036581)

Lipid metabolism pathway (HMDB: HMDB0036581)

Cellular process

Cell signaling (HMDB: HMDB0036581)

Biochemical process

Lipid transport (HMDB: HMDB0036581)

Role

Biological role

Energy source (HMDB: HMDB0036581)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036581)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.8e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.6e-05 g/L	ALOGPS
logP	9.38	ALOGPS
logP	9.15	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	125.29 m³·mol⁻¹	ChemAxon
Polarizability	56.94 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]+	207.419	31661259
DarkChem	[M-H]-	206.829	31661259
DeepCCS	[M+H]+	198.152	30932474
DeepCCS	[M-H]-	195.794	30932474
DeepCCS	[M-2H]-	229.2	30932474
DeepCCS	[M+Na]+	204.552	30932474
AllCCS	[M+H]+	221.2	32859911
AllCCS	[M+H-H2O]+	219.2	32859911
AllCCS	[M+NH4]+	223.1	32859911
AllCCS	[M+Na]+	223.6	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	209.3	32859911
AllCCS	[M+HCOO]-	211.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.09 minutes	32390414
Predicted by Siyang on May 30, 2022	27.9769 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	51.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3840.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	663.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	297.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	287.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	728.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1171.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1104.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	154.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2700.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	728.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2318.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1020.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	786.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	556.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,26-Hexacosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCCCO	3283.1	Standard polar	33892256
1,26-Hexacosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCCCO	3073.9	Standard non polar	33892256
1,26-Hexacosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCCCO	3174.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,26-Hexacosanediol,1TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCCCO	3213.4	Semi standard non polar	33892256
1,26-Hexacosanediol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	3308.4	Semi standard non polar	33892256
1,26-Hexacosanediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCCCO	3430.0	Semi standard non polar	33892256
1,26-Hexacosanediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3805.2	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 - 1,26-Hexacosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-5965000000-916f4afcd87d91200345	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,26-Hexacosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-9876240000-1444b4e4636db5c016a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,26-Hexacosanediol 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 - 1,26-Hexacosanediol 10V, Positive-QTOF	splash10-000t-0009000000-4068255d5a26996b3673	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 20V, Positive-QTOF	splash10-001j-1219000000-edbe68fe8b4590a66164	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 40V, Positive-QTOF	splash10-000e-7897000000-fea577e1ca56fb433e32	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 10V, Negative-QTOF	splash10-0002-0009000000-8d492785b36e6d97da94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 20V, Negative-QTOF	splash10-0002-0009000000-0b191e337bc6e215af7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 40V, Negative-QTOF	splash10-002e-5219000000-81b58d025f1f17dc222b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 10V, Negative-QTOF	splash10-0002-0009000000-156fd6710c82add3a7ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 20V, Negative-QTOF	splash10-0002-0009000000-bb434d22db22de7582dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 40V, Negative-QTOF	splash10-0002-2119000000-372fe345e0704166abf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 10V, Positive-QTOF	splash10-0002-1009000000-7e7f993e08304323aad3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 20V, Positive-QTOF	splash10-0532-8119000000-66eda48516ae5e9c0fe2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,26-Hexacosanediol 40V, Positive-QTOF	splash10-0a4m-9100000000-0374e9be4b6099f077f0	2021-09-24	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

FDB015491

KNApSAcK ID

Not Available

Chemspider ID

30777165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16747787

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1855771

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.

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

1,26-Hexacosanediol → [(26-hydroxyhexacosyl)oxy]sulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

1,26-Hexacosanediol → 3,4,5-trihydroxy-6-[(26-hydroxyhexacosyl)oxy]oxane-2-carboxylic acid	details

Showing metabocard for 1,26-Hexacosanediol (HMDB0036581)

MOL for HMDB0036581 (1,26-Hexacosanediol)

3D MOL for HMDB0036581 (1,26-Hexacosanediol)

3D SDF for HMDB0036581 (1,26-Hexacosanediol)

3D-SDF for HMDB0036581 (1,26-Hexacosanediol)

PDB for HMDB0036581 (1,26-Hexacosanediol)

3D PDB for HMDB0036581 (1,26-Hexacosanediol)

SMILES for HMDB0036581 (1,26-Hexacosanediol)

INCHI for HMDB0036581 (1,26-Hexacosanediol)

Structure for HMDB0036581 (1,26-Hexacosanediol)

3D Structure for HMDB0036581 (1,26-Hexacosanediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions