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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:43:24 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041077

Secondary Accession Numbers

HMDB41077

Metabolite Identification

Common Name

erythro-6,8-Heneicosanediol

Description

erythro-6,8-Heneicosanediol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on erythro-6,8-Heneicosanediol.

Structure

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

HMDB0041077
     RDKit          3D
erythro-6,8-Heneicosanediol
 67 66  0  0  0  0  0  0  0  0999 V2000
    6.2254    1.3873    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    1.6212   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805    2.7646   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    2.5729   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.3573   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    1.2434    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.1278    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.0690    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -1.3895    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -1.6305    2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -2.9719    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -3.1680    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.1492    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -2.4000   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.2196   -1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.5951   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -1.6312   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -3.0061   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -1.2890    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.0229    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.2736    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    1.6675   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    3.0492   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.3529    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428    1.4813   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    2.1616    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.7158   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.8405   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    2.9446   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.6828   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    3.4604   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.5194    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.4268   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.4902   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1536    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.4084   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.0429    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.0312    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.0251    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.0078    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.5000    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -2.1771    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.8189    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -1.6113    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -3.7555    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -3.0987    2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.0388   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -4.1889    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -2.3449    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -1.1266    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -3.4839   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.5951   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -1.8809   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.4982   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -1.1361   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -3.2904   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.3464    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -2.1173    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.0098    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    0.0593    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280    1.3611    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    2.1150    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.9185   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    1.0725   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    3.3457   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    2.8673   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    3.7517   -0.5577 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
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
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  5 33  1  0
  5 34  1  0
  6 35  1  0
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  8 40  1  0
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  9 42  1  0
 10 43  1  0
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 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
M  END


  Mrv0541 05061312222D          

 23 22  0  0  0  0            999 V2000
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041077

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H44O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h20-23H,3-19H2,1-2H3

> <INCHI_KEY>
OGWWHCZGFKSJBF-UHFFFAOYSA-N

> <FORMULA>
C21H44O2

> <MOLECULAR_WEIGHT>
328.5729

> <EXACT_MASS>
328.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91079192430596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosane-6,8-diol

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.953436807666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
101.71859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
henicosane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041077
     RDKit          3D
erythro-6,8-Heneicosanediol
 67 66  0  0  0  0  0  0  0  0999 V2000
    6.2254    1.3873    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    1.6212   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805    2.7646   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    2.5729   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.3573   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    1.2434    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.1278    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.0690    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -1.3895    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -1.6305    2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -2.9719    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -3.1680    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.1492    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -2.4000   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.2196   -1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.5951   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -1.6312   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -3.0061   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -1.2890    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.0229    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.2736    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    1.6675   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    3.0492   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.3529    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428    1.4813   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    2.1616    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.7158   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.8405   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    2.9446   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.6828   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    3.4604   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.5194    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.4268   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.4902   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1536    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.4084   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.0429    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.0312    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.0251    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.0078    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.5000    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -2.1771    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.8189    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -1.6113    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -3.7555    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -3.0987    2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.0388   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -4.1889    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -2.3449    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -1.1266    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -3.4839   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.5951   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -1.8809   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.4982   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -1.1361   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -3.2904   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.3464    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -2.1173    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.0098    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    0.0593    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280    1.3611    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    2.1150    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.9185   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    1.0725   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    3.3457   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    2.8673   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    3.7517   -0.5577 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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  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     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.480   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.146   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.812   6.462   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.144   6.462   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   15                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15    6   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   20                                                       
CONECT   18   16   21                                                       
CONECT   19   20   21                                                       
CONECT   20   17   19   22                                                  
CONECT   21   18   19   23                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0041077
HETATM    1  C1  UNL     1       6.225   1.387   0.004  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.637   1.621  -1.349  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.681   2.765  -1.388  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.501   2.573  -0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.704   1.357  -0.780  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.544   1.243   0.185  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.951   1.128   1.618  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.810  -0.069   1.899  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.176  -1.389   1.615  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.926  -1.631   2.446  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.361  -2.972   2.124  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.056  -3.168   0.706  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.177  -2.149   0.350  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.533  -2.400  -1.073  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.357  -2.220  -1.885  1.00  0.00           O  
HETATM   16  C15 UNL     1      -2.635  -1.595  -1.604  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.001  -1.631  -1.112  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.468  -3.006  -1.272  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.364  -1.289   0.271  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.011   0.023   0.834  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.512   1.274   0.261  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.166   1.668  -1.117  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.848   3.049  -1.329  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.015   0.353   0.352  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.343   1.481  -0.002  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.848   2.162   0.697  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.127   0.716  -1.737  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.462   1.841  -2.049  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.338   2.945  -2.416  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.211   3.683  -1.049  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.843   3.460  -0.551  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.833   2.519   0.605  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.299   0.427  -0.785  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.316   1.490  -1.822  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.880   2.154   0.115  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.897   0.408  -0.154  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.012   1.043   2.225  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.450   2.031   1.969  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.179   0.025   2.939  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.714   0.008   1.240  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.967  -1.500   0.547  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.895  -2.177   1.909  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.177  -0.819   2.296  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.222  -1.611   3.495  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.057  -3.755   2.466  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.552  -3.099   2.769  1.00  0.00           H  
HETATM   47  H24 UNL     1       0.745  -3.039  -0.027  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.463  -4.189   0.603  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.989  -2.345   1.048  1.00  0.00           H  
HETATM   50  H27 UNL     1      -0.786  -1.127   0.474  1.00  0.00           H  
HETATM   51  H28 UNL     1      -1.787  -3.484  -1.192  1.00  0.00           H  
HETATM   52  H29 UNL     1      -0.564  -1.595  -2.622  1.00  0.00           H  
HETATM   53  H30 UNL     1      -2.704  -1.881  -2.726  1.00  0.00           H  
HETATM   54  H31 UNL     1      -2.304  -0.498  -1.724  1.00  0.00           H  
HETATM   55  H32 UNL     1      -4.661  -1.136  -1.884  1.00  0.00           H  
HETATM   56  H33 UNL     1      -4.140  -3.290  -2.174  1.00  0.00           H  
HETATM   57  H34 UNL     1      -5.542  -1.346   0.352  1.00  0.00           H  
HETATM   58  H35 UNL     1      -4.112  -2.117   0.961  1.00  0.00           H  
HETATM   59  H36 UNL     1      -4.387   0.010   1.921  1.00  0.00           H  
HETATM   60  H37 UNL     1      -2.895   0.059   0.998  1.00  0.00           H  
HETATM   61  H38 UNL     1      -5.628   1.361   0.385  1.00  0.00           H  
HETATM   62  H39 UNL     1      -4.134   2.115   0.932  1.00  0.00           H  
HETATM   63  H40 UNL     1      -3.068   1.919  -1.225  1.00  0.00           H  
HETATM   64  H41 UNL     1      -4.538   1.072  -1.942  1.00  0.00           H  
HETATM   65  H42 UNL     1      -4.575   3.346  -2.349  1.00  0.00           H  
HETATM   66  H43 UNL     1      -5.928   2.867  -1.261  1.00  0.00           H  
HETATM   67  H44 UNL     1      -4.462   3.752  -0.558  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   16   51
CONECT   15   52
CONECT   16   17   53   54
CONECT   17   18   19   55
CONECT   18   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   65   66   67
END

HMDB0041077
     RDKit          3D
erythro-6,8-Heneicosanediol
 67 66  0  0  0  0  0  0  0  0999 V2000
    6.2254    1.3873    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    1.6212   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805    2.7646   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    2.5729   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.3573   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    1.2434    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.1278    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.0690    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -1.3895    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -1.6305    2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -2.9719    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -3.1680    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.1492    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -2.4000   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.2196   -1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.5951   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -1.6312   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -3.0061   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -1.2890    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.0229    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.2736    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    1.6675   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    3.0492   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.3529    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428    1.4813   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    2.1616    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.7158   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.8405   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    2.9446   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.6828   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    3.4604   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.5194    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.4268   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.4902   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    2.1536    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.4084   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.0429    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.0312    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.0251    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.0078    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.5000    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -2.1771    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.8189    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -1.6113    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -3.7555    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -3.0987    2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.0388   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -4.1889    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -2.3449    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -1.1266    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -3.4839   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.5951   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -1.8809   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.4982   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -1.1361   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -3.2904   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.3464    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -2.1173    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.0098    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    0.0593    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280    1.3611    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    2.1150    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.9185   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    1.0725   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    3.3457   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    2.8673   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    3.7517   -0.5577 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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,8-Heneicosanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₂₁H₄₄O₂

Average Molecular Weight

328.5729

Monoisotopic Molecular Weight

328.334130652

IUPAC Name

henicosane-6,8-diol

Traditional Name

henicosane-6,8-diol

CAS Registry Number

155800-82-1

SMILES

CCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C21H44O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h20-23H,3-19H2,1-2H3

InChI Key

OGWWHCZGFKSJBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	66 - 68 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00042 g/L	ALOGPS
logP	7.68	ALOGPS
logP	6.95	ChemAxon
logS	-5.9	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	18	ChemAxon
Refractivity	101.72 m³·mol⁻¹	ChemAxon
Polarizability	44.91 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]+	186.613	31661259
DarkChem	[M-H]-	186.464	31661259
DeepCCS	[M+H]+	187.926	30932474
DeepCCS	[M-H]-	185.375	30932474
DeepCCS	[M-2H]-	219.182	30932474
DeepCCS	[M+Na]+	195.052	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	199.7	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	190.0	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Heneicosanediol	CCCCCCCCCCCCCC(O)CC(O)CCCCC	3207.6	Standard polar	33892256
erythro-6,8-Heneicosanediol	CCCCCCCCCCCCCC(O)CC(O)CCCCC	2435.4	Standard non polar	33892256
erythro-6,8-Heneicosanediol	CCCCCCCCCCCCCC(O)CC(O)CCCCC	2487.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Heneicosanediol,1TMS,isomer #1	CCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C	2436.3	Semi standard non polar	33892256
erythro-6,8-Heneicosanediol,1TMS,isomer #2	CCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C	2433.7	Semi standard non polar	33892256
erythro-6,8-Heneicosanediol,2TMS,isomer #1	CCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2462.8	Semi standard non polar	33892256
erythro-6,8-Heneicosanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	2707.5	Semi standard non polar	33892256
erythro-6,8-Heneicosanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	2706.4	Semi standard non polar	33892256
erythro-6,8-Heneicosanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2964.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Heneicosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4792000000-15f3a356799b6627fb07	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Heneicosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00g0-9421500000-40c3558ef1edd0b93512	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Heneicosanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 10V, Positive-QTOF	splash10-03fr-0029000000-dd80daac47dbd1044581	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 20V, Positive-QTOF	splash10-03dl-5796000000-130eb28cc3b808f9c9f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 40V, Positive-QTOF	splash10-0006-9540000000-f30975beb0d6d6295443	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 10V, Negative-QTOF	splash10-004i-0009000000-61184683b0f7201a1707	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 20V, Negative-QTOF	splash10-056r-2469000000-c6acee4809b2ceddfc90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 40V, Negative-QTOF	splash10-05pk-9780000000-d3b994cb98b968dea4e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 10V, Negative-QTOF	splash10-004i-0009000000-35c17853c9532283c708	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 20V, Negative-QTOF	splash10-004i-1219000000-84c776451c5171a4e0c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 40V, Negative-QTOF	splash10-0a4s-4593000000-b8b97fe060c34b0259c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 10V, Positive-QTOF	splash10-01t9-3119000000-ac8e7a719516b4bcc9cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 20V, Positive-QTOF	splash10-06g3-9111000000-553e8e784478ab0299a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-6b021e6512194b102b7a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020952

KNApSAcK ID

Not Available

Chemspider ID

35015097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85152479

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for erythro-6,8-Heneicosanediol (HMDB0041077)

MOL for HMDB0041077 (erythro-6,8-Heneicosanediol)

3D MOL for HMDB0041077 (erythro-6,8-Heneicosanediol)

3D SDF for HMDB0041077 (erythro-6,8-Heneicosanediol)

3D-SDF for HMDB0041077 (erythro-6,8-Heneicosanediol)

PDB for HMDB0041077 (erythro-6,8-Heneicosanediol)

3D PDB for HMDB0041077 (erythro-6,8-Heneicosanediol)

SMILES for HMDB0041077 (erythro-6,8-Heneicosanediol)

INCHI for HMDB0041077 (erythro-6,8-Heneicosanediol)

Structure for HMDB0041077 (erythro-6,8-Heneicosanediol)

3D Structure for HMDB0041077 (erythro-6,8-Heneicosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra