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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:03 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031277

Secondary Accession Numbers

HMDB31277

Metabolite Identification

Common Name

erythro-8,10-Hentriacontanediol

Description

erythro-8,10-Hentriacontanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on erythro-8,10-Hentriacontanediol.

Structure

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


  Mrv0541 05061305512D          

 33 32  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  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
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
M  END

HMDB0031277
     RDKit          3D
erythro-8,10-Hentriacontanediol
 97 96  0  0  0  0  0  0  0  0999 V2000
   13.0821    1.9150   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6124    0.5280    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226   -0.0455   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    0.7662   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    0.8433    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010    1.6691   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    1.7426    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4635   -0.7945   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3044   -2.3514    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -1.6933    2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -1.8490    3.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -2.1994    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506   -1.6662    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6545   -2.2721   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7381    1.8546   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0706    2.4354   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9110    2.1709   -1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4023    0.8167   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2718    0.2495   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407    2.1698    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6434    1.9943   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763    2.6581   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328   -0.1227    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3868   -1.0505   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374   -0.1874   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6796    1.8075   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2623    1.3809    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -0.1277    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2422    2.2768    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.7309    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    2.5213    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    3.5736    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.5603   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    1.9761   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    0.5509    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6878   -1.1436    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.5049    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 33 97  1  0
M  END


  Mrv0541 05061305512D          

 33 32  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  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
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031277

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(33)29-30(32)27-25-23-8-6-4-2/h30-33H,3-29H2,1-2H3

> <INCHI_KEY>
DUCBDPSSCKLKQI-UHFFFAOYSA-N

> <FORMULA>
C31H64O2

> <MOLECULAR_WEIGHT>
468.8387

> <EXACT_MASS>
468.490631292

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36873537002369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane-8,10-diol

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
11.399123457666667

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371899458

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221344385912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208328638611983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
147.7286

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane-8,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031277
     RDKit          3D
erythro-8,10-Hentriacontanediol
 97 96  0  0  0  0  0  0  0  0999 V2000
   13.0821    1.9150   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6124    0.5280    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226   -0.0455   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    0.7662   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    0.8433    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010    1.6691   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    1.7426    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349    2.5294    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    1.9555   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    0.5438    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.1196   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.6174   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.7182    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.6380    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -1.4487    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -0.7945   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -1.6359   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -2.9962   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.9845    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -2.2809    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -2.3514    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -1.6933    2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -1.8490    3.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -2.1994    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506   -1.6662    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6545   -2.2721   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439   -0.2086    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257    0.3879   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    1.8546   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0706    2.4354   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9110    2.1709   -1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4023    0.8167   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2718    0.2495   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407    2.1698    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6434    1.9943   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763    2.6581   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328   -0.1227    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    0.5373    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3868   -1.0505   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374   -0.1874   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8367    0.3186   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    1.8075   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2623    1.3809    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -0.1277    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    2.7122   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    1.1858   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422    2.2768    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.7309    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    2.5213    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    3.5736    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.5603   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    1.9761   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    0.5509    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.0423    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -0.0892   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -1.1643   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    1.5985   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    0.0357   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    1.2616    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179    1.3072    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.1436    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.5049    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.7050   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -2.4101    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    0.2609   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.6893    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.1060   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.7856   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -3.5620   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -3.5492   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -4.0436    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.5734    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.2377    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -2.8388   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -1.8273    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -3.4039    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -0.5933    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -1.3563    3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0957   -2.0180    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368   -3.3060    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5007   -1.9861    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670   -3.0366   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8194    0.3705    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2185   -0.0040    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880    0.1759   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8138   -0.1213   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1403    2.1681   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1235    2.3881    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9334    3.5734   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7099    2.2090    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8220    2.8536   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3566    2.5981   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6722    0.0787   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360    0.9777   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8957   -0.7671   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3148    0.0584   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2132    0.9230   -0.1748 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
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 16 17  1  0
 17 18  1  0
 18 19  1  0
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 24 25  1  0
 25 26  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
  1 34  1  0
  1 35  1  0
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  3 39  1  0
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  4 42  1  0
  5 43  1  0
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  6 45  1  0
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  7 48  1  0
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 10 54  1  0
 11 55  1  0
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 12 57  1  0
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 15 64  1  0
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 18 69  1  0
 18 70  1  0
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 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 33 97  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     -24.434  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.577  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.243  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.766  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.909  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.576  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.099  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.765  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.432  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.098  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.764  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.431  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.097  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.763  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.429  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.096  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.762  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.428  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.095  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.761  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.242  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.427  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.908  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.906  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.575  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.240  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.907  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.241  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.574  13.337   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.241  11.797   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.574  11.797   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   23                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24                                                       
CONECT   23    8   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   31                                                       
CONECT   29   30   31                                                       
CONECT   30   27   29   32                                                  
CONECT   31   28   29   33                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0031277
HETATM    1  C1  UNL     1      13.082   1.915  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.612   0.528   0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.723  -0.046  -1.039  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.465   0.766  -1.247  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.649   0.843   0.027  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.401   1.669  -0.250  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.595   1.743   1.035  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.335   2.529   0.895  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.394   1.956  -0.138  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.021   0.544   0.263  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.084  -0.120  -0.692  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.771   0.617  -0.834  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.044   0.718   0.487  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.736  -0.638   1.065  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.861  -1.449   0.132  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.464  -0.794  -0.147  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.276  -1.636  -1.074  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.578  -2.996  -0.551  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.337  -2.984   0.748  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.680  -2.281   0.628  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.304  -2.351   1.996  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.665  -1.693   2.082  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.082  -1.849   3.386  1.00  0.00           O  
HETATM   24  C23 UNL     1      -6.581  -2.199   1.046  1.00  0.00           C  
HETATM   25  C24 UNL     1      -7.951  -1.666   0.986  1.00  0.00           C  
HETATM   26  O2  UNL     1      -8.655  -2.272  -0.060  1.00  0.00           O  
HETATM   27  C25 UNL     1      -8.144  -0.209   0.861  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.526   0.388  -0.391  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.738   1.855  -0.520  1.00  0.00           C  
HETATM   30  C28 UNL     1      -9.071   2.435  -0.631  1.00  0.00           C  
HETATM   31  C29 UNL     1      -9.911   2.171  -1.804  1.00  0.00           C  
HETATM   32  C30 UNL     1     -10.402   0.817  -2.140  1.00  0.00           C  
HETATM   33  C31 UNL     1     -11.272   0.250  -1.038  1.00  0.00           C  
HETATM   34  H1  UNL     1      13.841   2.170   0.525  1.00  0.00           H  
HETATM   35  H2  UNL     1      13.643   1.994  -1.226  1.00  0.00           H  
HETATM   36  H3  UNL     1      12.276   2.658  -0.170  1.00  0.00           H  
HETATM   37  H4  UNL     1      13.533  -0.123   0.041  1.00  0.00           H  
HETATM   38  H5  UNL     1      12.129   0.537   1.014  1.00  0.00           H  
HETATM   39  H6  UNL     1      11.387  -1.050  -0.674  1.00  0.00           H  
HETATM   40  H7  UNL     1      12.237  -0.187  -1.991  1.00  0.00           H  
HETATM   41  H8  UNL     1       9.837   0.319  -2.039  1.00  0.00           H  
HETATM   42  H9  UNL     1      10.680   1.808  -1.546  1.00  0.00           H  
HETATM   43  H10 UNL     1      10.262   1.381   0.805  1.00  0.00           H  
HETATM   44  H11 UNL     1       9.404  -0.128   0.455  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.677   2.712  -0.500  1.00  0.00           H  
HETATM   46  H13 UNL     1       7.845   1.186  -1.064  1.00  0.00           H  
HETATM   47  H14 UNL     1       8.242   2.277   1.768  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.431   0.731   1.464  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.818   2.521   1.865  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.566   3.574   0.655  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.470   2.560  -0.122  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.797   1.976  -1.162  1.00  0.00           H  
HETATM   53  H20 UNL     1       4.646   0.551   1.308  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.963  -0.042   0.273  1.00  0.00           H  
HETATM   55  H22 UNL     1       4.566  -0.089  -1.702  1.00  0.00           H  
HETATM   56  H23 UNL     1       3.967  -1.164  -0.405  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.938   1.598  -1.287  1.00  0.00           H  
HETATM   58  H25 UNL     1       2.133   0.036  -1.526  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.651   1.262   1.246  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.118   1.307   0.357  1.00  0.00           H  
HETATM   61  H28 UNL     1       2.688  -1.144   1.257  1.00  0.00           H  
HETATM   62  H29 UNL     1       1.197  -0.505   2.025  1.00  0.00           H  
HETATM   63  H30 UNL     1       1.388  -1.705  -0.798  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.605  -2.410   0.677  1.00  0.00           H  
HETATM   65  H32 UNL     1      -0.372   0.261  -0.503  1.00  0.00           H  
HETATM   66  H33 UNL     1      -0.965  -0.689   0.858  1.00  0.00           H  
HETATM   67  H34 UNL     1      -2.206  -1.106  -1.426  1.00  0.00           H  
HETATM   68  H35 UNL     1      -0.688  -1.786  -2.026  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.160  -3.562  -1.316  1.00  0.00           H  
HETATM   70  H37 UNL     1      -0.635  -3.549  -0.394  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.568  -4.044   1.015  1.00  0.00           H  
HETATM   72  H39 UNL     1      -1.745  -2.573   1.585  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.602  -1.238   0.324  1.00  0.00           H  
HETATM   74  H41 UNL     1      -4.244  -2.839  -0.133  1.00  0.00           H  
HETATM   75  H42 UNL     1      -3.639  -1.827   2.723  1.00  0.00           H  
HETATM   76  H43 UNL     1      -4.374  -3.404   2.367  1.00  0.00           H  
HETATM   77  H44 UNL     1      -5.466  -0.593   1.933  1.00  0.00           H  
HETATM   78  H45 UNL     1      -5.455  -1.356   3.970  1.00  0.00           H  
HETATM   79  H46 UNL     1      -6.096  -2.018   0.053  1.00  0.00           H  
HETATM   80  H47 UNL     1      -6.637  -3.306   1.132  1.00  0.00           H  
HETATM   81  H48 UNL     1      -8.501  -1.986   1.915  1.00  0.00           H  
HETATM   82  H49 UNL     1      -8.167  -3.037  -0.447  1.00  0.00           H  
HETATM   83  H50 UNL     1      -7.819   0.370   1.772  1.00  0.00           H  
HETATM   84  H51 UNL     1      -9.219  -0.004   0.810  1.00  0.00           H  
HETATM   85  H52 UNL     1      -6.388   0.176  -0.358  1.00  0.00           H  
HETATM   86  H53 UNL     1      -7.814  -0.121  -1.312  1.00  0.00           H  
HETATM   87  H54 UNL     1      -7.140   2.168  -1.456  1.00  0.00           H  
HETATM   88  H55 UNL     1      -7.123   2.388   0.288  1.00  0.00           H  
HETATM   89  H56 UNL     1      -8.933   3.573  -0.574  1.00  0.00           H  
HETATM   90  H57 UNL     1      -9.710   2.209   0.287  1.00  0.00           H  
HETATM   91  H58 UNL     1     -10.822   2.854  -1.729  1.00  0.00           H  
HETATM   92  H59 UNL     1      -9.357   2.598  -2.720  1.00  0.00           H  
HETATM   93  H60 UNL     1      -9.672   0.079  -2.448  1.00  0.00           H  
HETATM   94  H61 UNL     1     -11.136   0.978  -3.012  1.00  0.00           H  
HETATM   95  H62 UNL     1     -10.896  -0.767  -0.720  1.00  0.00           H  
HETATM   96  H63 UNL     1     -12.315   0.058  -1.363  1.00  0.00           H  
HETATM   97  H64 UNL     1     -11.213   0.923  -0.175  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   24   77
CONECT   23   78
CONECT   24   25   79   80
CONECT   25   26   27   81
CONECT   26   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   95   96   97
END

HMDB0031277
     RDKit          3D
erythro-8,10-Hentriacontanediol
 97 96  0  0  0  0  0  0  0  0999 V2000
   13.0821    1.9150   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6124    0.5280    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226   -0.0455   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    0.7662   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    0.8433    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010    1.6691   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    1.7426    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349    2.5294    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    1.9555   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    0.5438    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.1196   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.6174   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.7182    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.6380    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -1.4487    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -0.7945   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -1.6359   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -2.9962   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.9845    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -2.2809    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -2.3514    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -1.6933    2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -1.8490    3.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -2.1994    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506   -1.6662    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6545   -2.2721   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439   -0.2086    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257    0.3879   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    1.8546   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0706    2.4354   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9110    2.1709   -1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4023    0.8167   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2718    0.2495   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407    2.1698    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6434    1.9943   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763    2.6581   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328   -0.1227    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    0.5373    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3868   -1.0505   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374   -0.1874   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8367    0.3186   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    1.8075   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2623    1.3809    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -0.1277    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    2.7122   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    1.1858   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422    2.2768    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.7309    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    2.5213    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    3.5736    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.5603   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    1.9761   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    0.5509    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.0423    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -0.0892   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -1.1643   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    1.5985   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    0.0357   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    1.2616    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179    1.3072    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.1436    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.5049    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.7050   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -2.4101    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    0.2609   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.6893    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.1060   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.7856   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -3.5620   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -3.5492   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -4.0436    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.5734    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.2377    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -2.8388   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -1.8273    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -3.4039    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -0.5933    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -1.3563    3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0957   -2.0180    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368   -3.3060    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5007   -1.9861    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670   -3.0366   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8194    0.3705    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2185   -0.0040    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880    0.1759   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8138   -0.1213   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1403    2.1681   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1235    2.3881    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9334    3.5734   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7099    2.2090    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8220    2.8536   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3566    2.5981   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6722    0.0787   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360    0.9777   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8957   -0.7671   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3148    0.0584   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2132    0.9230   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₁H₆₄O₂

Average Molecular Weight

468.8387

Monoisotopic Molecular Weight

468.490631292

IUPAC Name

hentriacontane-8,10-diol

Traditional Name

hentriacontane-8,10-diol

CAS Registry Number

193419-78-2

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

InChI=1S/C31H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(33)29-30(32)27-25-23-8-6-4-2/h30-33H,3-29H2,1-2H3

InChI Key

DUCBDPSSCKLKQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031277)
Cell membrane (HMDB: HMDB0031277)

Biofluid or Excreta

Urine (HMDB: HMDB0031277)

Cellular substructure

Extracellular (HMDB: HMDB0031277)
Membrane (HMDB: HMDB0031277)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031277)

Source

Endogenous

Endogenous (HMDB: HMDB0031277)

Plant

Plant (HMDB: HMDB0031277)

Animal

Animal (HMDB: HMDB0031277)

Exogenous

Food

Food (HMDB: HMDB0031277)

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: HMDB0031277)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031277)

Cellular process

Cell signaling (HMDB: HMDB0031277)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031277)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031277)

Nutrient

Nutrient (HMDB: HMDB0031277)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031277)

Emulsifier (HMDB: HMDB0031277)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	64 - 66 °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	2.3e-05 g/L	ALOGPS
logP	9.93	ALOGPS
logP	11.4	ChemAxon
logS	-7.3	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	28	ChemAxon
Refractivity	147.73 m³·mol⁻¹	ChemAxon
Polarizability	66.37 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]+	223.778	31661259
DarkChem	[M-H]-	225.532	31661259
DeepCCS	[M+H]+	221.84	30932474
DeepCCS	[M-H]-	219.29	30932474
DeepCCS	[M-2H]-	252.492	30932474
DeepCCS	[M+Na]+	228.183	30932474
AllCCS	[M+H]+	245.8	32859911
AllCCS	[M+H-H2O]+	244.2	32859911
AllCCS	[M+NH4]+	247.2	32859911
AllCCS	[M+Na]+	247.6	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	226.6	32859911
AllCCS	[M+HCOO]-	230.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Hentriacontanediol	CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3096.5	Standard polar	33892256
erythro-8,10-Hentriacontanediol	CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3398.0	Standard non polar	33892256
erythro-8,10-Hentriacontanediol	CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3512.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Hentriacontanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C	3432.5	Semi standard non polar	33892256
erythro-8,10-Hentriacontanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C	3433.0	Semi standard non polar	33892256
erythro-8,10-Hentriacontanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3471.2	Semi standard non polar	33892256
erythro-8,10-Hentriacontanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C(C)(C)C	3737.1	Semi standard non polar	33892256
erythro-8,10-Hentriacontanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C(C)(C)C	3737.9	Semi standard non polar	33892256
erythro-8,10-Hentriacontanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4008.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Hentriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6928600000-37da355ec3cd58d0d95d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Hentriacontanediol GC-MS (2 TMS) - 70eV, Positive	splash10-0imj-8322090000-7e8d3da0145957b87833	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Hentriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 10V, Positive-QTOF	splash10-0uxr-0000900000-47d997b28642901324a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 20V, Positive-QTOF	splash10-0ugi-1764900000-3cf1ebbb7dcf79d99a6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 40V, Positive-QTOF	splash10-0a4l-4596100000-d9efcaaf07987d4a8333	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 10V, Negative-QTOF	splash10-014i-0000900000-1587972d190347984258	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 20V, Negative-QTOF	splash10-00kn-0616900000-12c29e634468c86eaa75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 40V, Negative-QTOF	splash10-00bl-4829100000-401c0cd392e981cd29df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 10V, Negative-QTOF	splash10-014i-0000900000-6f05b4044921554617bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 20V, Negative-QTOF	splash10-014i-0201900000-4584d61f968a20f0e949	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 40V, Negative-QTOF	splash10-014j-3207900000-56eed14762dfbddc42dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 10V, Positive-QTOF	splash10-0gb9-2000900000-c02f445cad56056169b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 20V, Positive-QTOF	splash10-0aor-9102500000-20e0f774acfbfeb30124	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Hentriacontanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-66618d9df0e50acdd5d9	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003321

KNApSAcK ID

Not Available

Chemspider ID

35013336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85739776

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for erythro-8,10-Hentriacontanediol (HMDB0031277)

MOL for HMDB0031277 (erythro-8,10-Hentriacontanediol)

3D MOL for HMDB0031277 (erythro-8,10-Hentriacontanediol)

3D SDF for HMDB0031277 (erythro-8,10-Hentriacontanediol)

3D-SDF for HMDB0031277 (erythro-8,10-Hentriacontanediol)

PDB for HMDB0031277 (erythro-8,10-Hentriacontanediol)

3D PDB for HMDB0031277 (erythro-8,10-Hentriacontanediol)

SMILES for HMDB0031277 (erythro-8,10-Hentriacontanediol)

INCHI for HMDB0031277 (erythro-8,10-Hentriacontanediol)

Structure for HMDB0031277 (erythro-8,10-Hentriacontanediol)

3D Structure for HMDB0031277 (erythro-8,10-Hentriacontanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra