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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:00 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040887

Secondary Accession Numbers

HMDB40887

Metabolite Identification

Common Name

20-Tetracosene-1,18-diol

Description

20-Tetracosene-1,18-diol 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 20-Tetracosene-1,18-diol.

Structure

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


  Mrv0541 05061312132D          

 26 25  0  0  0  0            999 V2000
   -2.5559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 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
M  END

HMDB0040887
     RDKit          3D
20-Tetracosene-1,18-diol
 74 73  0  0  0  0  0  0  0  0999 V2000
   10.3112    1.9175    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    1.2325    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -0.2762    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117   -0.8091    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3102   -1.5137   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -2.0852   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.8162   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -2.2871    1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -0.4341   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.3193    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -1.2825    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -1.1301   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.2519   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.4205   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.5651   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -0.3882   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.9902   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.0560    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    0.0859    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    0.1702   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    1.4687   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0936    1.8191    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496    0.8011    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1538    0.6040   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791   -0.4462    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8225    0.0086    1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418    1.9872    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866    2.9548    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516    1.4156   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266    1.5035    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    1.6199   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542   -0.6842    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071   -0.4921   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -0.6183    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704   -1.6910   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -3.1863   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.7076   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -2.4900   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -2.9603    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.2417   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.3845   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.5192    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.7175    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -1.1337    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -2.3385    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -1.3281   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.8442   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    1.0187   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    0.5091    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.3219   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.4678   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.3613   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -1.6071   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.6066    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -1.1496   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.1748   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    1.7576   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.8630    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    2.1148    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    0.2134    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.9444    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -0.0473   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130   -0.6274   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    1.3662   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.3105   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688    1.9282    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5988    2.7909    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6821   -0.1944    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256    1.1006    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7112    1.5558   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7047    0.3443   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9204   -0.5590   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6969   -1.3988    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2852   -0.1627    2.2625 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
M  END


  Mrv0541 05061312132D          

 26 25  0  0  0  0            999 V2000
   -2.5559    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 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
M  END
> <DATABASE_ID>
HMDB0040887

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\CC(O)CCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3/b18-4+

> <INCHI_KEY>
JYZDOSWMZPZDMV-JJPRUIFNSA-N

> <FORMULA>
C24H48O2

> <MOLECULAR_WEIGHT>
368.6367

> <EXACT_MASS>
368.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.514676061616086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20E)-tetracos-20-ene-1,18-diol

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
7.948055062333333

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.401256348684417

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2288912503840845

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
116.94099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(20E)-tetracos-20-ene-1,18-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040887
     RDKit          3D
20-Tetracosene-1,18-diol
 74 73  0  0  0  0  0  0  0  0999 V2000
   10.3112    1.9175    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    1.2325    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -0.2762    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117   -0.8091    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3102   -1.5137   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -2.0852   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.8162   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -2.2871    1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -0.4341   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.3193    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -1.2825    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -1.1301   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.2519   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.4205   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.5651   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -0.3882   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.9902   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.0560    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    0.0859    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    0.1702   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    1.4687   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0936    1.8191    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496    0.8011    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1538    0.6040   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791   -0.4462    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8225    0.0086    1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418    1.9872    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866    2.9548    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516    1.4156   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266    1.5035    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    1.6199   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542   -0.6842    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071   -0.4921   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -0.6183    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704   -1.6910   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -3.1863   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.7076   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -2.4900   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -2.9603    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.2417   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.3845   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.5192    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.7175    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -1.1337    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -2.3385    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -1.3281   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.8442   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    1.0187   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    0.5091    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.3219   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.4678   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.3613   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -1.6071   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.6066    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -1.1496   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.1748   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    1.7576   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.8630    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    2.1148    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    0.2134    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.9444    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -0.0473   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130   -0.6274   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    1.3662   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.3105   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688    1.9282    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5988    2.7909    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6821   -0.1944    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256    1.1006    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7112    1.5558   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7047    0.3443   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9204   -0.5590   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6969   -1.3988    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2852   -0.1627    2.2625 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  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      -4.771   4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437   3.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.437   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.567  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.233  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.901  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.899  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.234  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.568  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.902  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.235  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.569  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.903  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.236  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.570  -0.564   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   18                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   20                                                       
CONECT   18    4   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   24                                                       
CONECT   23   20   25                                                       
CONECT   24   21   22   26                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0040887
HETATM    1  C1  UNL     1      10.311   1.918   0.371  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.981   1.232   0.257  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.119  -0.276   0.168  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.712  -0.809   0.059  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.310  -1.514  -0.974  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.981  -2.085  -1.202  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.964  -1.816  -0.144  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.333  -2.287   1.105  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.388  -0.434  -0.150  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.390  -0.319   0.971  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.254  -1.283   0.878  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.443  -1.130  -0.389  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.869   0.252  -0.456  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.063   0.421  -1.717  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.065  -0.565  -1.773  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.979  -0.388  -0.586  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.589   0.990  -0.514  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.476   1.056   0.705  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.583   0.086   0.707  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.547   0.170  -0.414  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.274   1.469  -0.545  1.00  0.00           C  
HETATM   22  C21 UNL     1      -7.094   1.819   0.669  1.00  0.00           C  
HETATM   23  C22 UNL     1      -8.150   0.801   0.987  1.00  0.00           C  
HETATM   24  C23 UNL     1      -9.154   0.604  -0.122  1.00  0.00           C  
HETATM   25  C24 UNL     1     -10.179  -0.446   0.308  1.00  0.00           C  
HETATM   26  O2  UNL     1     -10.823   0.009   1.462  1.00  0.00           O  
HETATM   27  H1  UNL     1      10.642   1.987   1.429  1.00  0.00           H  
HETATM   28  H2  UNL     1      10.187   2.955   0.014  1.00  0.00           H  
HETATM   29  H3  UNL     1      11.052   1.416  -0.280  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.327   1.503   1.117  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.486   1.620  -0.656  1.00  0.00           H  
HETATM   32  H6  UNL     1       9.654  -0.684   1.027  1.00  0.00           H  
HETATM   33  H7  UNL     1       9.607  -0.492  -0.795  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.010  -0.618   0.850  1.00  0.00           H  
HETATM   35  H9  UNL     1       8.070  -1.691  -1.758  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.093  -3.186  -1.355  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.583  -1.708  -2.178  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.076  -2.490  -0.424  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.051  -2.960   0.952  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.798  -0.242  -1.096  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.101   0.385  -0.091  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.918  -0.519   1.936  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.024   0.717   1.053  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.536  -1.134   1.723  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.566  -2.339   0.934  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.098  -1.328  -1.248  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.589  -1.844  -0.332  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.704   1.019  -0.439  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.266   0.509   0.438  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.743   0.322  -2.601  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.302   1.468  -1.755  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.637  -0.361  -2.727  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.732  -1.607  -1.809  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.394  -0.607   0.330  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.807  -1.150  -0.648  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.170   1.175  -1.451  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.790   1.758  -0.442  1.00  0.00           H  
HETATM   58  H32 UNL     1      -2.786   0.863   1.580  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.771   2.115   0.822  1.00  0.00           H  
HETATM   60  H34 UNL     1      -5.148   0.213   1.684  1.00  0.00           H  
HETATM   61  H35 UNL     1      -4.191  -0.944   0.772  1.00  0.00           H  
HETATM   62  H36 UNL     1      -5.068  -0.047  -1.391  1.00  0.00           H  
HETATM   63  H37 UNL     1      -6.313  -0.627  -0.274  1.00  0.00           H  
HETATM   64  H38 UNL     1      -6.984   1.366  -1.393  1.00  0.00           H  
HETATM   65  H39 UNL     1      -5.601   2.311  -0.847  1.00  0.00           H  
HETATM   66  H40 UNL     1      -6.469   1.928   1.583  1.00  0.00           H  
HETATM   67  H41 UNL     1      -7.599   2.791   0.437  1.00  0.00           H  
HETATM   68  H42 UNL     1      -7.682  -0.194   1.173  1.00  0.00           H  
HETATM   69  H43 UNL     1      -8.626   1.101   1.935  1.00  0.00           H  
HETATM   70  H44 UNL     1      -9.711   1.556  -0.237  1.00  0.00           H  
HETATM   71  H45 UNL     1      -8.705   0.344  -1.076  1.00  0.00           H  
HETATM   72  H46 UNL     1     -10.920  -0.559  -0.492  1.00  0.00           H  
HETATM   73  H47 UNL     1      -9.697  -1.399   0.569  1.00  0.00           H  
HETATM   74  H48 UNL     1     -10.285  -0.163   2.263  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5    5   34
CONECT    5    6   35
CONECT    6    7   36   37
CONECT    7    8    9   38
CONECT    8   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   74
END

HMDB0040887
     RDKit          3D
20-Tetracosene-1,18-diol
 74 73  0  0  0  0  0  0  0  0999 V2000
   10.3112    1.9175    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    1.2325    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   -0.2762    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117   -0.8091    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3102   -1.5137   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -2.0852   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.8162   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -2.2871    1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -0.4341   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.3193    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -1.2825    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -1.1301   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.2519   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.4205   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.5651   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -0.3882   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.9902   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.0560    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    0.0859    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    0.1702   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    1.4687   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0936    1.8191    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496    0.8011    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1538    0.6040   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791   -0.4462    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8225    0.0086    1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418    1.9872    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866    2.9548    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516    1.4156   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266    1.5035    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    1.6199   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542   -0.6842    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6071   -0.4921   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -0.6183    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704   -1.6910   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -3.1863   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.7076   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -2.4900   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -2.9603    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -0.2417   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.3845   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.5192    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.7175    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -1.1337    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -2.3385    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -1.3281   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.8442   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    1.0187   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    0.5091    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.3219   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.4678   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.3613   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -1.6071   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.6066    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -1.1496   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.1748   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    1.7576   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    0.8630    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    2.1148    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    0.2134    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.9444    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -0.0473   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130   -0.6274   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    1.3662   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.3105   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688    1.9282    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5988    2.7909    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6821   -0.1944    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256    1.1006    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7112    1.5558   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7047    0.3443   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9204   -0.5590   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6969   -1.3988    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2852   -0.1627    2.2625 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₄₈O₂

Average Molecular Weight

368.6367

Monoisotopic Molecular Weight

368.36543078

IUPAC Name

(20E)-tetracos-20-ene-1,18-diol

Traditional Name

(20E)-tetracos-20-ene-1,18-diol

CAS Registry Number

151454-15-8

SMILES

CCC\C=C\CC(O)CCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3/b18-4+

InChI Key

JYZDOSWMZPZDMV-JJPRUIFNSA-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
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0040887)

Cytoplasm (HMDB: HMDB0040887)
Cell membrane (HMDB: HMDB0040887)

Cellular substructure

Membrane (HMDB: HMDB0040887)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040887)

Source

Endogenous

Endogenous (HMDB: HMDB0040887)

Plant

Plant (HMDB: HMDB0040887)

Animal

Animal (HMDB: HMDB0040887)

Exogenous

Food

Food (HMDB: HMDB0040887)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040887)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040887)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040887)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040887)

Nutrient

Nutrient (HMDB: HMDB0040887)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040887)

Emulsifier (HMDB: HMDB0040887)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	62 - 63 °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	8.6e-05 g/L	ALOGPS
logP	8.76	ALOGPS
logP	7.95	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.2	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	21	ChemAxon
Refractivity	116.94 m³·mol⁻¹	ChemAxon
Polarizability	51.51 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]+	200.858	31661259
DarkChem	[M-H]-	198.371	31661259
DeepCCS	[M+H]+	193.959	30932474
DeepCCS	[M-H]-	191.601	30932474
DeepCCS	[M-2H]-	224.488	30932474
DeepCCS	[M+Na]+	200.052	30932474
AllCCS	[M+H]+	209.6	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.8	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	200.2	32859911
AllCCS	[M+Na-2H]-	202.8	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-Tetracosene-1,18-diol	CCC\C=C\CC(O)CCCCCCCCCCCCCCCCCO	2662.2	Standard polar	33892256
20-Tetracosene-1,18-diol	CCC\C=C\CC(O)CCCCCCCCCCCCCCCCCO	2741.5	Standard non polar	33892256
20-Tetracosene-1,18-diol	CCC\C=C\CC(O)CCCCCCCCCCCCCCCCCO	2872.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
20-Tetracosene-1,18-diol,1TMS,isomer #1	CCC/C=C/CC(CCCCCCCCCCCCCCCCCO)O[Si](C)(C)C	2857.5	Semi standard non polar	33892256
20-Tetracosene-1,18-diol,1TMS,isomer #2	CCC/C=C/CC(O)CCCCCCCCCCCCCCCCCO[Si](C)(C)C	2932.2	Semi standard non polar	33892256
20-Tetracosene-1,18-diol,2TMS,isomer #1	CCC/C=C/CC(CCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C	2932.4	Semi standard non polar	33892256
20-Tetracosene-1,18-diol,1TBDMS,isomer #1	CCC/C=C/CC(CCCCCCCCCCCCCCCCCO)O[Si](C)(C)C(C)(C)C	3116.5	Semi standard non polar	33892256
20-Tetracosene-1,18-diol,1TBDMS,isomer #2	CCC/C=C/CC(O)CCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3183.4	Semi standard non polar	33892256
20-Tetracosene-1,18-diol,2TBDMS,isomer #1	CCC/C=C/CC(CCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3398.9	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 - 20-Tetracosene-1,18-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-7963000000-0ed9a77517371fdedb11	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Tetracosene-1,18-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00bj-9551600000-dbe79d36c068b26cb77d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Tetracosene-1,18-diol 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 - 20-Tetracosene-1,18-diol 10V, Positive-QTOF	splash10-0uxr-0009000000-08137dbf4f63dffa5e0a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 20V, Positive-QTOF	splash10-0uyi-6298000000-fdb9cbb4cde585720359	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 40V, Positive-QTOF	splash10-059f-9761000000-2e78924bdf09fe9ae257	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 10V, Negative-QTOF	splash10-014i-0009000000-814a0ba8ed229f95f26f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 20V, Negative-QTOF	splash10-014j-0009000000-ebd26fd548ebee50f74c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 40V, Negative-QTOF	splash10-000y-9373000000-93bc3d8bb907598cbf04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 10V, Positive-QTOF	splash10-0uxr-2029000000-19d8656fab629cdffcb6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 20V, Positive-QTOF	splash10-100s-9326000000-3d85baa82db4a982d2df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 40V, Positive-QTOF	splash10-052f-9200000000-7bfb0784c54c5defec25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 10V, Negative-QTOF	splash10-014i-0009000000-5bdb6b1a2d9aea71854c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 20V, Negative-QTOF	splash10-014i-0009000000-9db452af5264a5b30799	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Tetracosene-1,18-diol 40V, Negative-QTOF	splash10-00l5-8239000000-71c035d8281b3dc8f279	2021-09-24	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

FDB020723

KNApSAcK ID

C00057911

Chemspider ID

35015041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752970

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 20-Tetracosene-1,18-diol (HMDB0040887)

MOL for HMDB0040887 (20-Tetracosene-1,18-diol)

3D MOL for HMDB0040887 (20-Tetracosene-1,18-diol)

3D SDF for HMDB0040887 (20-Tetracosene-1,18-diol)

3D-SDF for HMDB0040887 (20-Tetracosene-1,18-diol)

PDB for HMDB0040887 (20-Tetracosene-1,18-diol)

3D PDB for HMDB0040887 (20-Tetracosene-1,18-diol)

SMILES for HMDB0040887 (20-Tetracosene-1,18-diol)

INCHI for HMDB0040887 (20-Tetracosene-1,18-diol)

Structure for HMDB0040887 (20-Tetracosene-1,18-diol)

3D Structure for HMDB0040887 (20-Tetracosene-1,18-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra