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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:04 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031280

Secondary Accession Numbers

HMDB31280

Metabolite Identification

Common Name

erythro-8,10-Nonacosanediol

Description

erythro-8,10-Nonacosanediol 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-Nonacosanediol.

Structure

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


  Mrv0541 05061305512D          

 31 30  0  0  0  0            999 V2000
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  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  8  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
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
M  END

HMDB0031280
     RDKit          3D
erythro-8,10-Nonacosanediol
 91 90  0  0  0  0  0  0  0  0999 V2000
   11.7771    2.8615   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3794    1.9651    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1822    1.1502   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658    0.2412    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353   -0.5430    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -1.4599    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -2.3902    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -1.9737    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -1.2761   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -0.9498   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -2.1358   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.8303   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -1.1014   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0416    0.8929    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.0543    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    1.8629   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    2.2874   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.4448   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    0.7158   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    1.7519   -0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.3462   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -1.0178    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -0.0020    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -1.6525   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -2.3094   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537   -1.4122    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1042   -0.3257   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0635    0.5194    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4030    1.1757    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4976    1.9998    2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4490    2.3839   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8616    3.0945   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1620    3.7987   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312    1.3098    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0832    2.5328    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003    0.5567   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413    1.8311   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5441   -0.5295    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    0.7968    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.2696   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -1.0772   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -0.8607    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893   -2.0647    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289   -3.0827    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646   -3.1766    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -1.4206    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7030   -1.9047   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553   -0.3020   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -0.4993   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3628   -2.9352   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -2.6918    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.8155   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -1.3311   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.0861   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -1.7951    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    0.9866   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.1392    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    1.8366    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    0.2079    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.4922    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -0.0042    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6988    2.8207   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    2.9622   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    3.1634   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.6361   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    2.0411   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    0.4067   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7480   -0.8298   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 91  1  0
M  END


  Mrv0541 05061305512D          

 31 30  0  0  0  0            999 V2000
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7230    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
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  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  8  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
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031280

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H60O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(31)27-28(30)25-23-21-8-6-4-2/h28-31H,3-27H2,1-2H3

> <INCHI_KEY>
IEHFWLFCKJUZHC-UHFFFAOYSA-N

> <FORMULA>
C29H60O2

> <MOLECULAR_WEIGHT>
440.7855

> <EXACT_MASS>
440.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.96026574954766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosane-8,10-diol

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
10.509986127666668

> <ALOGPS_LOGS>
-7.13

> <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>
138.5266

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosane-8,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031280
     RDKit          3D
erythro-8,10-Nonacosanediol
 91 90  0  0  0  0  0  0  0  0999 V2000
   11.7771    2.8615   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3794    1.9651    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1822    1.1502   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658    0.2412    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353   -0.5430    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -1.4599    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -2.3902    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -1.9737    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -1.2761   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -0.9498   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -2.1358   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.8303   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -1.1014   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.2571    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    0.8929    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.0543    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    1.8629   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    2.2874   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.4448   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    0.7158   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    1.7519   -0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.3462   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -1.0178    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -0.0020    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -1.6525   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -2.3094   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537   -1.4122    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1042   -0.3257   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0635    0.5194    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4030    1.1757    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4976    1.9998    2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4490    2.3839   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8616    3.0945   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1620    3.7987   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312    1.3098    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0832    2.5328    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003    0.5567   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413    1.8311   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5441   -0.5295    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    0.7968    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.2696   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -1.0772   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -0.8607    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893   -2.0647    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289   -3.0827    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646   -3.1766    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -1.4206    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -2.9327    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.9047   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553   -0.3020   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -0.4993   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.2522   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -2.9352   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -2.6918    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.8155   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -1.3311   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.0861   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -1.7951    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    0.9866   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.1392    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    1.8366    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    0.2079    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.4922    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -0.0042    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    1.3352   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    2.8207   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    2.9622   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    3.1634   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.6361   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    2.0411   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    0.4067   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    1.9333    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -1.1126   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.1629    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.7441    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.2291    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314   -2.4245   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480   -0.8298   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3046   -3.1056    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1733   -2.8585   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4444   -2.0758    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1671   -1.1126    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592    0.3639   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6021   -0.8034   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9141   -0.0839    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4075    1.3334   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5637    1.8447    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9777    0.4672    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0000    2.7317    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0451    2.5124    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1318    1.2780    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 31 91  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -22.124  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.219  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.886  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.456  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.552  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.218  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.789  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.455  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.122  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.788  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.454  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.121  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.787  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.453  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.119  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.786  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.452  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.118  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.885  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.785  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.551  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.549  12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.217  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.883  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.550  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.884  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.216  12.003   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.884  10.463   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.216  10.463   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   21                                                       
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   22                                                       
CONECT   21    8   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   28                                                       
CONECT   26   24   29                                                       
CONECT   27   28   29                                                       
CONECT   28   25   27   30                                                  
CONECT   29   26   27   31                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0031280
HETATM    1  C1  UNL     1      11.777   2.861  -1.114  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.379   1.965   0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.182   1.150  -0.406  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.766   0.241   0.732  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.535  -0.543   0.174  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.064  -1.460   1.231  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.964  -2.390   1.005  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.602  -1.974   0.657  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.377  -1.276  -0.617  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.877  -0.950  -0.791  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.010  -2.136  -0.803  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.579  -1.830  -1.020  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.755  -1.101  -0.068  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.069   0.257   0.387  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.042   0.893   1.305  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.335   1.054   0.677  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.333   1.863  -0.530  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.487   2.287  -1.304  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.479   1.445  -1.922  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.542   0.716  -1.239  1.00  0.00           C  
HETATM   21  O1  UNL     1      -5.342   1.752  -0.584  1.00  0.00           O  
HETATM   22  C21 UNL     1      -4.273  -0.346  -0.285  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.556  -1.018   0.248  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.280  -0.002   0.863  1.00  0.00           O  
HETATM   25  C23 UNL     1      -6.369  -1.653  -0.808  1.00  0.00           C  
HETATM   26  C24 UNL     1      -7.589  -2.309  -0.252  1.00  0.00           C  
HETATM   27  C25 UNL     1      -8.554  -1.412   0.449  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.104  -0.326  -0.408  1.00  0.00           C  
HETATM   29  C27 UNL     1     -10.063   0.519   0.383  1.00  0.00           C  
HETATM   30  C28 UNL     1      -9.403   1.176   1.566  1.00  0.00           C  
HETATM   31  C29 UNL     1     -10.498   2.000   2.248  1.00  0.00           C  
HETATM   32  H1  UNL     1      11.449   2.384  -2.056  1.00  0.00           H  
HETATM   33  H2  UNL     1      12.862   3.094  -1.121  1.00  0.00           H  
HETATM   34  H3  UNL     1      11.162   3.799  -1.004  1.00  0.00           H  
HETATM   35  H4  UNL     1      12.231   1.310   0.254  1.00  0.00           H  
HETATM   36  H5  UNL     1      11.083   2.533   0.942  1.00  0.00           H  
HETATM   37  H6  UNL     1      10.400   0.557  -1.314  1.00  0.00           H  
HETATM   38  H7  UNL     1       9.341   1.831  -0.671  1.00  0.00           H  
HETATM   39  H8  UNL     1      10.544  -0.529   0.869  1.00  0.00           H  
HETATM   40  H9  UNL     1       9.490   0.797   1.631  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.794   0.270  -0.046  1.00  0.00           H  
HETATM   42  H11 UNL     1       8.898  -1.077  -0.696  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.886  -0.861   2.194  1.00  0.00           H  
HETATM   44  H13 UNL     1       8.989  -2.065   1.550  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.929  -3.083   1.930  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.265  -3.177   0.210  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.081  -1.421   1.495  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.974  -2.933   0.604  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.703  -1.905  -1.498  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.855  -0.302  -0.766  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.843  -0.499  -1.823  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.661  -0.252  -0.010  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.363  -2.935  -1.517  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.055  -2.692   0.195  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.008  -2.815  -1.235  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.553  -1.331  -2.069  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.317  -1.086  -0.473  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.606  -1.795   0.838  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.400   0.987  -0.336  1.00  0.00           H  
HETATM   60  H29 UNL     1       1.953   0.139   1.126  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.442   1.837   1.675  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.084   0.208   2.169  1.00  0.00           H  
HETATM   63  H32 UNL     1      -1.985   1.492   1.452  1.00  0.00           H  
HETATM   64  H33 UNL     1      -1.638  -0.004   0.409  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.631   1.335  -1.312  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.699   2.821  -0.392  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.056   2.962  -2.175  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.005   3.163  -0.722  1.00  0.00           H  
HETATM   69  H38 UNL     1      -2.944   0.636  -2.592  1.00  0.00           H  
HETATM   70  H39 UNL     1      -3.955   2.041  -2.829  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.284   0.407  -2.050  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.823   1.933   0.229  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.563  -1.113  -0.559  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.864   0.163   0.663  1.00  0.00           H  
HETATM   75  H44 UNL     1      -5.273  -1.744   1.036  1.00  0.00           H  
HETATM   76  H45 UNL     1      -5.800   0.229   1.690  1.00  0.00           H  
HETATM   77  H46 UNL     1      -5.831  -2.424  -1.400  1.00  0.00           H  
HETATM   78  H47 UNL     1      -6.748  -0.830  -1.481  1.00  0.00           H  
HETATM   79  H48 UNL     1      -7.305  -3.106   0.473  1.00  0.00           H  
HETATM   80  H49 UNL     1      -8.173  -2.858  -1.042  1.00  0.00           H  
HETATM   81  H50 UNL     1      -9.444  -2.076   0.696  1.00  0.00           H  
HETATM   82  H51 UNL     1      -8.167  -1.113   1.420  1.00  0.00           H  
HETATM   83  H52 UNL     1      -8.359   0.364  -0.847  1.00  0.00           H  
HETATM   84  H53 UNL     1      -9.602  -0.803  -1.286  1.00  0.00           H  
HETATM   85  H54 UNL     1     -10.914  -0.084   0.764  1.00  0.00           H  
HETATM   86  H55 UNL     1     -10.407   1.333  -0.298  1.00  0.00           H  
HETATM   87  H56 UNL     1      -8.564   1.845   1.259  1.00  0.00           H  
HETATM   88  H57 UNL     1      -8.978   0.467   2.298  1.00  0.00           H  
HETATM   89  H58 UNL     1     -10.000   2.732   2.939  1.00  0.00           H  
HETATM   90  H59 UNL     1     -11.045   2.512   1.430  1.00  0.00           H  
HETATM   91  H60 UNL     1     -11.132   1.278   2.796  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   22   71
CONECT   21   72
CONECT   22   23   73   74
CONECT   23   24   25   75
CONECT   24   76
CONECT   25   26   77   78
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   89   90   91
END

HMDB0031280
     RDKit          3D
erythro-8,10-Nonacosanediol
 91 90  0  0  0  0  0  0  0  0999 V2000
   11.7771    2.8615   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3794    1.9651    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1822    1.1502   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658    0.2412    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353   -0.5430    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -1.4599    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -2.3902    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -1.9737    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -1.2761   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -0.9498   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -2.1358   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.8303   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -1.1014   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.2571    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    0.8929    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.0543    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    1.8629   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    2.2874   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.4448   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    0.7158   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    1.7519   -0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.3462   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -1.0178    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -0.0020    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -1.6525   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -2.3094   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537   -1.4122    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1042   -0.3257   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0635    0.5194    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4030    1.1757    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4976    1.9998    2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4490    2.3839   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8616    3.0945   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1620    3.7987   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312    1.3098    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0832    2.5328    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003    0.5567   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413    1.8311   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5441   -0.5295    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    0.7968    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.2696   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -1.0772   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -0.8607    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893   -2.0647    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289   -3.0827    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646   -3.1766    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -1.4206    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -2.9327    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.9047   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553   -0.3020   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -0.4993   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.2522   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -2.9352   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -2.6918    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -2.8155   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -1.3311   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.0861   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -1.7951    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    0.9866   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.1392    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    1.8366    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    0.2079    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.4922    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -0.0042    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    1.3352   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    2.8207   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    2.9622   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    3.1634   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.6361   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    2.0411   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843    0.4067   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    1.9333    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -1.1126   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.1629    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.7441    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.2291    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314   -2.4245   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480   -0.8298   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3046   -3.1056    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1733   -2.8585   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4444   -2.0758    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1671   -1.1126    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592    0.3639   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6021   -0.8034   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9141   -0.0839    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4075    1.3334   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5637    1.8447    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9777    0.4672    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0000    2.7317    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0451    2.5124    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1318    1.2780    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₉H₆₀O₂

Average Molecular Weight

440.7855

Monoisotopic Molecular Weight

440.459331164

IUPAC Name

nonacosane-8,10-diol

Traditional Name

nonacosane-8,10-diol

CAS Registry Number

193419-77-1

SMILES

CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

InChI=1S/C29H60O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(31)27-28(30)25-23-21-8-6-4-2/h28-31H,3-27H2,1-2H3

InChI Key

IEHFWLFCKJUZHC-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: HMDB0031280)
Cell membrane (HMDB: HMDB0031280)

Biofluid or Excreta

Urine (HMDB: HMDB0031280)

Cellular substructure

Extracellular (HMDB: HMDB0031280)
Membrane (HMDB: HMDB0031280)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031280)

Source

Endogenous

Endogenous (HMDB: HMDB0031280)

Plant

Plant (HMDB: HMDB0031280)

Animal

Animal (HMDB: HMDB0031280)

Exogenous

Food

Food (HMDB: HMDB0031280)

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: HMDB0031280)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031280)

Cellular process

Cell signaling (HMDB: HMDB0031280)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031280)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031280)

Nutrient

Nutrient (HMDB: HMDB0031280)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031280)

Emulsifier (HMDB: HMDB0031280)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	52 - 55 °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	3.2e-05 g/L	ALOGPS
logP	9.63	ALOGPS
logP	10.51	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	138.53 m³·mol⁻¹	ChemAxon
Polarizability	61.96 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]+	217.816	31661259
DarkChem	[M-H]-	216.691	31661259
DeepCCS	[M+H]+	216.142	30932474
DeepCCS	[M-H]-	213.592	30932474
DeepCCS	[M-2H]-	246.794	30932474
DeepCCS	[M+Na]+	222.485	30932474
AllCCS	[M+H]+	238.5	32859911
AllCCS	[M+H-H2O]+	236.7	32859911
AllCCS	[M+NH4]+	240.1	32859911
AllCCS	[M+Na]+	240.5	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	218.7	32859911
AllCCS	[M+HCOO]-	222.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Nonacosanediol	CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3129.9	Standard polar	33892256
erythro-8,10-Nonacosanediol	CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3210.2	Standard non polar	33892256
erythro-8,10-Nonacosanediol	CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC	3305.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-8,10-Nonacosanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C	3225.1	Semi standard non polar	33892256
erythro-8,10-Nonacosanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C	3225.9	Semi standard non polar	33892256
erythro-8,10-Nonacosanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3265.9	Semi standard non polar	33892256
erythro-8,10-Nonacosanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCCC)O[Si](C)(C)C(C)(C)C	3525.6	Semi standard non polar	33892256
erythro-8,10-Nonacosanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCCC)O[Si](C)(C)C(C)(C)C	3525.9	Semi standard non polar	33892256
erythro-8,10-Nonacosanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3794.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Nonacosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-7958400000-cd9d52210df31ce54676	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Nonacosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00n0-9322440000-7b703c5fc8518265b6ae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-8,10-Nonacosanediol 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-Nonacosanediol 10V, Negative-QTOF	splash10-000i-0000900000-75e3eb564256810005a5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 20V, Negative-QTOF	splash10-01vx-0633900000-1b5b23865a8910a72e07	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 40V, Negative-QTOF	splash10-002f-5966000000-49bf90f284973095a24b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 10V, Negative-QTOF	splash10-000i-0000900000-1d41273a6d1b04f5e42b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 20V, Negative-QTOF	splash10-000i-0200900000-1455bc21bdebc4582393	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 40V, Negative-QTOF	splash10-00ri-2209300000-fb77b5d26cbe53aa1b87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 10V, Positive-QTOF	splash10-00dl-0000900000-a5648b9658538665fad1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 20V, Positive-QTOF	splash10-05i0-1793800000-f1f33a88a4a42086d6a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 40V, Positive-QTOF	splash10-0gdl-4595000000-f8990a819e9112f5d673	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 10V, Positive-QTOF	splash10-0596-1000900000-9742dfe78dc440dd951b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 20V, Positive-QTOF	splash10-0abc-9122500000-88e479cd5e046b5c0d71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-8,10-Nonacosanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-c8d51805f70530419049	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003324

KNApSAcK ID

Not Available

Chemspider ID

23255608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85739771

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-Nonacosanediol (HMDB0031280)

MOL for HMDB0031280 (erythro-8,10-Nonacosanediol)

3D MOL for HMDB0031280 (erythro-8,10-Nonacosanediol)

3D SDF for HMDB0031280 (erythro-8,10-Nonacosanediol)

3D-SDF for HMDB0031280 (erythro-8,10-Nonacosanediol)

PDB for HMDB0031280 (erythro-8,10-Nonacosanediol)

3D PDB for HMDB0031280 (erythro-8,10-Nonacosanediol)

SMILES for HMDB0031280 (erythro-8,10-Nonacosanediol)

INCHI for HMDB0031280 (erythro-8,10-Nonacosanediol)

Structure for HMDB0031280 (erythro-8,10-Nonacosanediol)

3D Structure for HMDB0031280 (erythro-8,10-Nonacosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra