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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:12:24 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034380

Secondary Accession Numbers

HMDB34380

Metabolite Identification

Common Name

1-Octacosanol

Description

1-Octacosanol (also known as n-octacosanol, octacosyl alcohol, cluytyl alcohol, montanyl alcohol) is a straight-chain aliphatic 28-carbon primary fatty alcohol that is common in the epicuticular waxes of plants, including the leaves of many species of Eucalyptus, of most forage and cereal grasses, of Acacia, Trifolium, Pisum and many other legume genera among many others, sometimes as the major wax constituent. Octacosanol also occurs in wheat germ. Octacosanol is insoluble in water but freely soluble in low molecular-weight alkanes and in chloroform (CHCl3). 1-Octacosanol is found in apple.

Structure

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


  Mrv1652305261923512D          

 29 28  0  0  0  0            999 V2000
   -2.8054    0.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0034380
     RDKit          3D
1-Octacosanol
 87 86  0  0  0  0  0  0  0  0999 V2000
  -11.0541    1.0515    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9014    1.8757    2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8985    2.0809    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592    0.7915    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562   -0.0610    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    0.5898    2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    1.0910    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    0.2056    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -0.4898   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -1.3738   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.5083   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.3590   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -2.4141   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -3.2873   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.7431   -3.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2018   -0.4061   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -1.5732   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.7836    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -0.5706    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -0.2830    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983    0.9715    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    0.7940    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    1.8899    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932    2.3922    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    2.9688    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4294    3.4040   -0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681    1.2563    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2333    1.3408    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3313    2.8826    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4502    2.5564    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7417    0.9295   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4387   -0.1345    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -0.1129    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6779    1.6280    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -0.4954    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.8783    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    0.2832   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501   -1.1535   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -2.1152   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5445    0.3331   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.1264   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.6695   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -1.8189   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -3.1225   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -2.0491   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -3.9519   -3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -4.0775   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -2.1204   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -3.6361   -3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.7351   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -1.8091   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.0371   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.9976   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.0579   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    0.3770   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.4814    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5750   -2.5567   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -1.5136   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -2.6847    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -2.0150    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2863   -0.8720    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -1.1596    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -0.0339   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.7759    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073    1.1787   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.6358    2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -0.2172    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    1.6083    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619    2.7418    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1468    1.6362    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    3.2300    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    3.8277    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990    2.2241   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    4.1016    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305261923512D          

 29 28  0  0  0  0            999 V2000
   -2.8054    0.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6409   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034380

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3

> <INCHI_KEY>
CNNRPFQICPFDPO-UHFFFAOYSA-N

> <FORMULA>
C28H58O

> <MOLECULAR_WEIGHT>
410.7595

> <EXACT_MASS>
410.448766478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.171138252476204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosan-1-ol

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
11.474969905999998

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034380
     RDKit          3D
1-Octacosanol
 87 86  0  0  0  0  0  0  0  0999 V2000
  -11.0541    1.0515    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9014    1.8757    2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8985    2.0809    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592    0.7915    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562   -0.0610    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    0.5898    2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    1.0910    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    0.2056    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -0.4898   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -1.3738   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.5083   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.3590   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -2.4141   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -3.2873   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.7431   -3.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -2.0079   -2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -0.7478   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.0511   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.4061   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -1.5732   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.7836    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -0.5706    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -0.2830    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983    0.9715    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    0.7940    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    1.8899    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932    2.3922    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    2.9688    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4294    3.4040   -0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681    1.2563    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2333    1.3408    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8670   -0.0268    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3313    2.8826    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5306    1.4060    3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4502    2.5564    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1096    2.8184    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7417    0.9295   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2479    0.1957    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749   -1.0971    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4387   -0.1345    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -0.1129    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892    1.4513    2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839    1.9949    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.6280    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -0.4954    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.8783    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    0.2832   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501   -1.1535   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -2.1152   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.8592   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.3331   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.1264   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.6695   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -1.8189   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -3.1225   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -2.0491   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -3.9519   -3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -4.0775   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -2.1204   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -3.6361   -3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.7351   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -1.8091   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.0371   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.9976   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.0579   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    0.3770   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.4814    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.4779    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -2.5567   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -1.5136   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -2.6847    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -2.0150    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    0.2964    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.8720    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -1.1596    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -0.0339   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.7759    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073    1.1787   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.6358    2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -0.2172    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    1.6083    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619    2.7418    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1468    1.6362    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    3.2300    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    3.8277    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990    2.2241   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    4.1016    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      -5.237   0.299   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.237   1.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.890   2.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.693   1.945   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.346   2.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.346   4.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.001   4.938   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.196   4.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.346   2.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.543   1.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.890   2.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.237   1.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.237   0.299   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.890  -0.448   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.890  -1.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.237  -2.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.237  -4.189   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.890  -4.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.543  -4.189   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.196  -4.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.001  -4.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.346  -4.938   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.693  -4.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.693  -2.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.346  -1.945   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.346  -0.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.001   0.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.196  -0.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.196  -1.945   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0034380
HETATM    1  C1  UNL     1     -11.054   1.051   1.622  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.901   1.876   2.166  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.899   2.081   1.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.359   0.791   0.572  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.656  -0.061   1.588  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.493   0.590   2.223  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.375   1.091   1.429  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.551   0.206   0.584  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.224  -0.490  -0.539  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.223  -1.374  -1.305  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.135  -0.508  -1.855  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.185  -1.359  -2.672  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.582  -2.414  -1.810  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.604  -3.287  -2.497  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.575  -2.743  -3.157  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.638  -2.008  -2.439  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.309  -0.748  -1.762  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.381   0.051  -1.134  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.202  -0.406  -0.015  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.090  -1.573  -0.139  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.860  -1.784   1.178  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.684  -0.571   1.489  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.647  -0.283   0.363  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.498   0.972   0.666  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.301   0.794   1.897  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.161   1.890   2.347  1.00  0.00           C  
HETATM   27  C27 UNL     1      10.293   2.392   1.573  1.00  0.00           C  
HETATM   28  C28 UNL     1      10.112   2.969   0.226  1.00  0.00           C  
HETATM   29  O1  UNL     1      11.429   3.404  -0.170  1.00  0.00           O  
HETATM   30  H1  UNL     1     -11.968   1.256   2.203  1.00  0.00           H  
HETATM   31  H2  UNL     1     -11.233   1.341   0.560  1.00  0.00           H  
HETATM   32  H3  UNL     1     -10.867  -0.027   1.639  1.00  0.00           H  
HETATM   33  H4  UNL     1     -10.331   2.883   2.404  1.00  0.00           H  
HETATM   34  H5  UNL     1      -9.531   1.406   3.087  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.450   2.556   0.224  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.110   2.818   1.347  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.742   0.930  -0.355  1.00  0.00           H  
HETATM   38  H9  UNL     1      -9.248   0.196   0.207  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.575  -1.097   1.281  1.00  0.00           H  
HETATM   40  H11 UNL     1      -8.439  -0.134   2.447  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.091  -0.113   3.011  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.889   1.451   2.834  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.684   1.995   0.782  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.678   1.628   2.170  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.902  -0.495   1.180  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.761   0.878   0.092  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.608   0.283  -1.253  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.050  -1.154  -0.305  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.841  -2.115  -0.561  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.818  -1.859  -2.105  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.545   0.333  -2.433  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.535  -0.126  -0.971  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.445  -0.670  -3.114  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.832  -1.819  -3.473  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.496  -3.122  -1.574  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.354  -2.049  -0.816  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.202  -3.952  -3.220  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.306  -4.077  -1.717  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.323  -2.120  -4.072  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.111  -3.636  -3.649  1.00  0.00           H  
HETATM   61  H32 UNL     1       2.122  -2.735  -1.737  1.00  0.00           H  
HETATM   62  H33 UNL     1       2.454  -1.809  -3.210  1.00  0.00           H  
HETATM   63  H34 UNL     1       0.759  -0.037  -2.455  1.00  0.00           H  
HETATM   64  H35 UNL     1       0.512  -0.998  -0.988  1.00  0.00           H  
HETATM   65  H36 UNL     1       1.877   1.058  -0.847  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.053   0.377  -2.025  1.00  0.00           H  
HETATM   67  H38 UNL     1       3.898   0.481   0.232  1.00  0.00           H  
HETATM   68  H39 UNL     1       2.607  -0.478   0.953  1.00  0.00           H  
HETATM   69  H40 UNL     1       3.575  -2.557  -0.272  1.00  0.00           H  
HETATM   70  H41 UNL     1       4.801  -1.514  -0.988  1.00  0.00           H  
HETATM   71  H42 UNL     1       5.515  -2.685   1.083  1.00  0.00           H  
HETATM   72  H43 UNL     1       4.147  -2.015   1.984  1.00  0.00           H  
HETATM   73  H44 UNL     1       5.057   0.296   1.748  1.00  0.00           H  
HETATM   74  H45 UNL     1       6.286  -0.872   2.405  1.00  0.00           H  
HETATM   75  H46 UNL     1       7.298  -1.160   0.220  1.00  0.00           H  
HETATM   76  H47 UNL     1       6.106  -0.034  -0.569  1.00  0.00           H  
HETATM   77  H48 UNL     1       6.710   1.776   0.797  1.00  0.00           H  
HETATM   78  H49 UNL     1       8.007   1.179  -0.261  1.00  0.00           H  
HETATM   79  H50 UNL     1       7.537   0.636   2.738  1.00  0.00           H  
HETATM   80  H51 UNL     1       8.828  -0.217   1.910  1.00  0.00           H  
HETATM   81  H52 UNL     1       9.591   1.608   3.380  1.00  0.00           H  
HETATM   82  H53 UNL     1       8.462   2.742   2.665  1.00  0.00           H  
HETATM   83  H54 UNL     1      11.147   1.636   1.565  1.00  0.00           H  
HETATM   84  H55 UNL     1      10.763   3.230   2.200  1.00  0.00           H  
HETATM   85  H56 UNL     1       9.449   3.828   0.222  1.00  0.00           H  
HETATM   86  H57 UNL     1       9.899   2.224  -0.587  1.00  0.00           H  
HETATM   87  H58 UNL     1      11.694   4.102   0.490  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   87
END

HMDB0034380
     RDKit          3D
1-Octacosanol
 87 86  0  0  0  0  0  0  0  0999 V2000
  -11.0541    1.0515    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9014    1.8757    2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8985    2.0809    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592    0.7915    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562   -0.0610    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    0.5898    2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    1.0910    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    0.2056    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -0.4898   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -1.3738   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.5083   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.3590   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -2.4141   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -3.2873   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.7431   -3.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -2.0079   -2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -0.7478   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.0511   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.4061   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -1.5732   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.7836    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -0.5706    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -0.2830    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983    0.9715    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    0.7940    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    1.8899    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932    2.3922    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    2.9688    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4294    3.4040   -0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681    1.2563    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2333    1.3408    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8670   -0.0268    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3313    2.8826    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5306    1.4060    3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4502    2.5564    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1096    2.8184    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7417    0.9295   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2479    0.1957    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749   -1.0971    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4387   -0.1345    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -0.1129    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892    1.4513    2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839    1.9949    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    1.6280    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -0.4954    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.8783    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    0.2832   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501   -1.1535   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -2.1152   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.8592   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.3331   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.1264   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.6695   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -1.8189   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -3.1225   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -2.0491   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -3.9519   -3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -4.0775   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -2.1204   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -3.6361   -3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -2.7351   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -1.8091   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.0371   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.9976   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.0579   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    0.3770   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.4814    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.4779    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -2.5567   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -1.5136   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145   -2.6847    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -2.0150    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    0.2964    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.8720    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -1.1596    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -0.0339   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    1.7759    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073    1.1787   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.6358    2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -0.2172    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    1.6083    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619    2.7418    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1468    1.6362    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7635    3.2300    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    3.8277    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990    2.2241   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    4.1016    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Montanyl alcohol	ChEBI
N-Octacosanol	ChEBI
Octacosanol	ChEBI
Octacosyl alcohol	ChEBI
Cluytyl alcohol	HMDB
Octacosan-1-ol	HMDB
OCTACOSANOL-1	HMDB
Octacosyl	HMDB
Polycosanol	HMDB, MeSH
1-Octacosanol, aluminum (1:3) salt	MeSH, HMDB
1-Octacosanol	ChEBI

Chemical Formula

C₂₈H₅₈O

Average Molecular Weight

410.7595

Monoisotopic Molecular Weight

410.448766478

IUPAC Name

octacosan-1-ol

Traditional Name

octacosanol

CAS Registry Number

557-61-9

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3

InChI Key

CNNRPFQICPFDPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:28243 )
fatty alcohol 28:0 (CHEBI:28243 )
Fatty alcohols (LMFA05000003 )
a long-chain alcohol (CPD-7872 )
a primary alcohol (CPD-7872 )
a fatty alcohol (CPD-7872 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034380)
Cell membrane (HMDB: HMDB0034380)

Biofluid or Excreta

Urine (HMDB: HMDB0034380)

Cellular substructure

Extracellular (HMDB: HMDB0034380)
Membrane (HMDB: HMDB0034380)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034380)

Source

Endogenous

Endogenous (HMDB: HMDB0034380)

Plant

Exogenous

Food

Food (HMDB: HMDB0034380)

Fruit

Pome

Apple (FooDB: FOOD00105)

Berry

Black elderberry (FooDB: FOOD00166)

Vegetable

Root vegetable

Red beetroot (FooDB: FOOD00264)

Cabbage

Brussel sprouts (FooDB: FOOD00032)

Tuber

Potato (FooDB: FOOD00175)

Leaf vegetable

Common beet (FooDB: FOOD00025)

Herb and spice

Herb

Chives (FooDB: FOOD00009)

Oilseed crop

Cottonseed (FooDB: FOOD00341)

Spice

Opium poppy (FooDB: FOOD00438)

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Gourd

Watermelon (FooDB: FOOD00052)

Cereal and cereal product

Cereal

Common wheat (FooDB: FOOD00187)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034380)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034380)

Cellular process

Cell signaling (HMDB: HMDB0034380)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034380)

Role

Biological role

Nutrient

Nutrient (HMDB: HMDB0034380)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antiviral agent (HMDB: HMDB0034380)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034380)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0034380)

Emulsifier (HMDB: HMDB0034380)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83.2 - 83.4 °C	Not Available
Boiling Point	428.14 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.4e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	13.066 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.25	ALOGPS
logP	11.47	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	132.56 m³·mol⁻¹	ChemAxon
Polarizability	60.17 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]+	211.885	31661259
DarkChem	[M-H]-	212.39	31661259
DeepCCS	[M+H]+	205.019	30932474
DeepCCS	[M-H]-	202.468	30932474
DeepCCS	[M-2H]-	235.761	30932474
DeepCCS	[M+Na]+	211.362	30932474
AllCCS	[M+H]+	229.9	32859911
AllCCS	[M+H-H2O]+	228.0	32859911
AllCCS	[M+NH4]+	231.6	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	213.7	32859911
AllCCS	[M+HCOO]-	216.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Octacosanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	2798.2	Standard polar	33892256
1-Octacosanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3079.4	Standard non polar	33892256
1-Octacosanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3115.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Octacosanol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	3133.5	Semi standard non polar	33892256
1-Octacosanol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3388.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octacosanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g2m-3950000000-cddacb3df9a19ab94625	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octacosanol GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-8950200000-79ac4ef096c41cf39df4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octacosanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9200000000-d4468fe1021d0799c6d5	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 10V, Negative-QTOF	splash10-0a4i-0003900000-79a6dbdbe8e2769811a8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 20V, Negative-QTOF	splash10-0a4i-1009800000-b1f2b2bd96e29dc484ea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 40V, Negative-QTOF	splash10-002f-8559000000-718f819a53882d7149b4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 10V, Negative-QTOF	splash10-0a4i-0000900000-85a7e6de9e3041ff01e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 20V, Negative-QTOF	splash10-0a4i-0000900000-e2d35fe1fceeeda44fda	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 40V, Negative-QTOF	splash10-0a4i-5109600000-7801411ff2228f199ced	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 10V, Positive-QTOF	splash10-01ox-0019600000-845b2a7dd4bb712ef7b5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 20V, Positive-QTOF	splash10-0006-3459200000-7d4ea0ce8ec306880a4f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 40V, Positive-QTOF	splash10-052f-5964000000-dfc15a4fc90a524158ff	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 10V, Positive-QTOF	splash10-03di-3002900000-bcd53a84021935af000a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 20V, Positive-QTOF	splash10-08fu-9001300000-5be68570bf2167f56fdd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octacosanol 40V, Positive-QTOF	splash10-0a4l-9000000000-0ed7298cdd8f6fb2ddff	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

DB11220

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Octacosanol

METLIN ID

Not Available

PubChem Compound

68406

PDB ID

Not Available

ChEBI ID

28243

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1059491

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 1-Octacosanol (HMDB0034380)

MOL for HMDB0034380 (1-Octacosanol)

3D MOL for HMDB0034380 (1-Octacosanol)

3D SDF for HMDB0034380 (1-Octacosanol)

3D-SDF for HMDB0034380 (1-Octacosanol)

PDB for HMDB0034380 (1-Octacosanol)

3D PDB for HMDB0034380 (1-Octacosanol)

SMILES for HMDB0034380 (1-Octacosanol)

INCHI for HMDB0034380 (1-Octacosanol)

Structure for HMDB0034380 (1-Octacosanol)

3D Structure for HMDB0034380 (1-Octacosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra