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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:19:36 UTC

Update Date

2021-09-23 17:19:36 UTC

HMDB ID

HMDB0302377

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Isohexacosanol

Description

1-isohexacosanol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 1-isohexacosanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-isohexacosanol can be found in brussel sprouts, which makes 1-isohexacosanol a potential biomarker for the consumption of this food product.

Structure

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

  Mrv1533007301516532D          

 27 26  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  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 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END

HMDB0302377
     RDKit          3D
1-Isohexacosanol
 81 80  0  0  0  0  0  0  0  0999 V2000
    7.9984    1.3045    2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110   -0.0447    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -0.9714    3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -0.6164    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313   -1.9421    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -2.5796   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -2.0021   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -0.6848   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -0.6008   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    0.7629   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    1.1610   -2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.2558   -2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.1902   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.5529   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.4935   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.5756   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.4801   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    1.8063   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    1.7381   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    1.2450    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919    1.1657    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325    0.2316    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4651    0.1262    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3046   -0.8420    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6533   -1.0276    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5205   -1.5760    2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7977   -1.7480    3.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    1.6125    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1954    2.0980    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.3047    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    0.0806    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   -1.2772    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997   -0.4409    4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042   -1.8767    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -0.7412    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    0.1573    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -1.9369    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -2.6218    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -2.8730    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -3.6379   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -2.0596   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -2.7401   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -0.6278   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    0.2201   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.4052   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.7727    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    1.4872   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.9382   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    2.2019   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    1.1567   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -0.7538   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.6870   -3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4591   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -0.2112   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    2.2597   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.9064   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    2.5082   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.0467   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.8498   -3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.4806   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    0.0867   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.2414   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    2.1973   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    2.5330   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    1.1322   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    2.7747   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    1.9206    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.2336    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6954    2.1678    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    0.8265    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926   -0.7866    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    0.6181   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2208   -0.2306    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9630    1.1232    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7397   -1.8150    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3532   -0.4969   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2830   -1.7251    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1590   -0.0423    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8841   -0.9721    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0887   -2.5917    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5050   -1.7649    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
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  5 37  1  0
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  6 39  1  0
  6 40  1  0
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 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
M  END

  Mrv1533007301516532D          

 27 26  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
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 10  8  1  0  0  0  0
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 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
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 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302377

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3

> <INCHI_KEY>
XCAKLCDEUPZJOI-UHFFFAOYSA-N

> <FORMULA>
C26H54O

> <MOLECULAR_WEIGHT>
382.717

> <EXACT_MASS>
382.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.575169113404634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-methylpentacosan-1-ol

> <ALOGPS_LOGP>
9.96

> <JCHEM_LOGP>
10.428283007333334

> <ALOGPS_LOGS>
-7.50

> <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>
123.30449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-methylpentacosan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302377
     RDKit          3D
1-Isohexacosanol
 81 80  0  0  0  0  0  0  0  0999 V2000
    7.9984    1.3045    2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110   -0.0447    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -0.9714    3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -0.6164    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313   -1.9421    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -2.5796   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -2.0021   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -0.6848   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -0.6008   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    0.7629   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    1.1610   -2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.2558   -2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.1902   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.5529   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.4935   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.5756   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.4801   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    1.8063   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    1.7381   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    1.2450    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919    1.1657    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325    0.2316    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4651    0.1262    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3046   -0.8420    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6533   -1.0276    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5205   -1.5760    2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7977   -1.7480    3.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    1.6125    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1954    2.0980    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.3047    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    0.0806    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   -1.2772    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997   -0.4409    4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042   -1.8767    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -0.7412    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    0.1573    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -1.9369    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -2.6218    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -2.8730    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -3.6379   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -2.0596   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -2.7401   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -0.6278   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    0.2201   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.4052   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.7727    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    1.4872   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.9382   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    2.2019   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    1.1567   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -0.7538   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.6870   -3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4591   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -0.2112   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    2.2597   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.9064   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    2.5082   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.0467   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.8498   -3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.4806   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    0.0867   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.2414   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    2.1973   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    2.5330   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    1.1322   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    2.7747   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    1.9206    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.2336    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6954    2.1678    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    0.8265    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926   -0.7866    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    0.6181   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2208   -0.2306    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9630    1.1232    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7397   -1.8150    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3532   -0.4969   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2830   -1.7251    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1590   -0.0423    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8841   -0.9721    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0887   -2.5917    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5050   -1.7649    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
M  END

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.210   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.877  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.544  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.209  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.212  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.542  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.879  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.546  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.880   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.214  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.547   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.881   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      32.215   0.770   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    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   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26    1    2   24                                                  
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0302377
HETATM    1  C1  UNL     1       7.998   1.305   2.678  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.511  -0.045   2.223  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.648  -0.971   3.400  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.442  -0.616   1.273  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.831  -1.942   0.757  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.836  -2.580  -0.128  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.441  -2.002  -1.412  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.790  -0.685  -1.508  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.507  -0.601  -0.722  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.925   0.763  -0.868  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.595   1.161  -2.268  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.603   0.256  -2.918  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.272   0.190  -2.195  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.639   1.553  -2.135  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.665   1.494  -1.412  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.610   0.576  -2.104  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.963   0.480  -1.424  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.644   1.806  -1.364  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.998   1.738  -0.707  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.889   1.245   0.704  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.192   1.166   1.432  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.132   0.232   0.744  1.00  0.00           C  
HETATM   23  C23 UNL     1      -8.465   0.126   1.477  1.00  0.00           C  
HETATM   24  C24 UNL     1      -9.305  -0.842   0.674  1.00  0.00           C  
HETATM   25  C25 UNL     1     -10.653  -1.028   1.294  1.00  0.00           C  
HETATM   26  C26 UNL     1     -10.521  -1.576   2.694  1.00  0.00           C  
HETATM   27  O1  UNL     1     -11.798  -1.748   3.260  1.00  0.00           O  
HETATM   28  H1  UNL     1       8.447   1.612   3.661  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.195   2.098   1.916  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.899   1.305   2.843  1.00  0.00           H  
HETATM   31  H4  UNL     1       9.458   0.081   1.663  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.633  -1.277   3.724  1.00  0.00           H  
HETATM   33  H6  UNL     1       9.200  -0.441   4.217  1.00  0.00           H  
HETATM   34  H7  UNL     1       9.204  -1.877   3.077  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.538  -0.741   1.917  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.327   0.157   0.516  1.00  0.00           H  
HETATM   37  H10 UNL     1       8.853  -1.937   0.277  1.00  0.00           H  
HETATM   38  H11 UNL     1       7.920  -2.622   1.673  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.920  -2.873   0.502  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.255  -3.638  -0.340  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.314  -2.060  -2.147  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.714  -2.740  -1.915  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.443  -0.628  -2.628  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.360   0.220  -1.415  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.850  -1.405  -1.118  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.726  -0.773   0.342  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.712   1.487  -0.505  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.063   0.938  -0.176  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.211   2.202  -2.281  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.528   1.157  -2.868  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.018  -0.754  -3.097  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.382   0.687  -3.934  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.629  -0.459  -2.854  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.351  -0.211  -1.180  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.313   2.260  -1.583  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.542   1.906  -3.186  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.078   2.508  -1.240  1.00  0.00           H  
HETATM   58  H31 UNL     1      -0.441   1.047  -0.398  1.00  0.00           H  
HETATM   59  H32 UNL     1      -1.792   0.850  -3.161  1.00  0.00           H  
HETATM   60  H33 UNL     1      -1.210  -0.481  -2.113  1.00  0.00           H  
HETATM   61  H34 UNL     1      -2.781   0.087  -0.399  1.00  0.00           H  
HETATM   62  H35 UNL     1      -3.560  -0.241  -2.000  1.00  0.00           H  
HETATM   63  H36 UNL     1      -3.734   2.197  -2.390  1.00  0.00           H  
HETATM   64  H37 UNL     1      -3.032   2.533  -0.765  1.00  0.00           H  
HETATM   65  H38 UNL     1      -5.693   1.132  -1.329  1.00  0.00           H  
HETATM   66  H39 UNL     1      -5.404   2.775  -0.665  1.00  0.00           H  
HETATM   67  H40 UNL     1      -4.183   1.921   1.246  1.00  0.00           H  
HETATM   68  H41 UNL     1      -4.428   0.234   0.746  1.00  0.00           H  
HETATM   69  H42 UNL     1      -6.695   2.168   1.500  1.00  0.00           H  
HETATM   70  H43 UNL     1      -5.971   0.826   2.476  1.00  0.00           H  
HETATM   71  H44 UNL     1      -6.693  -0.787   0.737  1.00  0.00           H  
HETATM   72  H45 UNL     1      -7.318   0.618  -0.287  1.00  0.00           H  
HETATM   73  H46 UNL     1      -8.221  -0.231   2.485  1.00  0.00           H  
HETATM   74  H47 UNL     1      -8.963   1.123   1.535  1.00  0.00           H  
HETATM   75  H48 UNL     1      -8.740  -1.815   0.672  1.00  0.00           H  
HETATM   76  H49 UNL     1      -9.353  -0.497  -0.374  1.00  0.00           H  
HETATM   77  H50 UNL     1     -11.283  -1.725   0.724  1.00  0.00           H  
HETATM   78  H51 UNL     1     -11.159  -0.042   1.377  1.00  0.00           H  
HETATM   79  H52 UNL     1      -9.884  -0.972   3.359  1.00  0.00           H  
HETATM   80  H53 UNL     1     -10.089  -2.592   2.616  1.00  0.00           H  
HETATM   81  H54 UNL     1     -12.505  -1.765   2.550  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   79   80
CONECT   27   81
END

HMDB0302377
     RDKit          3D
1-Isohexacosanol
 81 80  0  0  0  0  0  0  0  0999 V2000
    7.9984    1.3045    2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110   -0.0447    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -0.9714    3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -0.6164    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313   -1.9421    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -2.5796   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -2.0021   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -0.6848   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -0.6008   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    0.7629   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    1.1610   -2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.2558   -2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.1902   -2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.5529   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.4935   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.5756   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    0.4801   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    1.8063   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    1.7381   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    1.2450    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1919    1.1657    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325    0.2316    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4651    0.1262    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3046   -0.8420    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6533   -1.0276    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5205   -1.5760    2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7977   -1.7480    3.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    1.6125    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1954    2.0980    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.3047    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    0.0806    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   -1.2772    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997   -0.4409    4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042   -1.8767    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -0.7412    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    0.1573    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -1.9369    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -2.6218    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -2.8730    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -3.6379   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -2.0596   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -2.7401   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -0.6278   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    0.2201   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.4052   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.7727    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    1.4872   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.9382   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    2.2019   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    1.1567   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -0.7538   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.6870   -3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4591   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -0.2112   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    2.2597   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.9064   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    2.5082   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.0467   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.8498   -3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.4806   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    0.0867   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.2414   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    2.1973   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    2.5330   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    1.1322   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    2.7747   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    1.9206    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.2336    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6954    2.1678    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    0.8265    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926   -0.7866    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    0.6181   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2208   -0.2306    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9630    1.1232    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7397   -1.8150    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3532   -0.4969   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2830   -1.7251    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1590   -0.0423    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8841   -0.9721    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0887   -2.5917    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5050   -1.7649    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₅₄O

Average Molecular Weight

382.717

Monoisotopic Molecular Weight

382.417466359

IUPAC Name

24-methylpentacosan-1-ol

Traditional Name

24-methylpentacosan-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3

InChI Key

XCAKLCDEUPZJOI-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:84917 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302377)

Food

Vegetable

Cabbage

Brussel sprouts (FooDB: FOOD00032)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	9.96	ALOGPS
logP	10.43	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	23	ChemAxon
Refractivity	123.3 m³·mol⁻¹	ChemAxon
Polarizability	55.58 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
AllCCS	[M+H]+	218.559	32859911
AllCCS	[M+H-H2O]+	216.438	32859911
AllCCS	[M+Na]+	221.074	32859911
AllCCS	[M+NH4]+	220.514	32859911
AllCCS	[M-H]-	204.83	32859911
AllCCS	[M+Na-2H]-	207.766	32859911
AllCCS	[M+HCOO]-	211.157	32859911
DeepCCS	[M+H]+	194.639	30932474
DeepCCS	[M-H]-	192.281	30932474
DeepCCS	[M-2H]-	225.606	30932474
DeepCCS	[M+Na]+	200.946	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 10V, Positive-QTOF	splash10-00lr-0009000000-8fe2969db5c3d69300c6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 20V, Positive-QTOF	splash10-067i-5449000000-881d5723f1125056cffa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 40V, Positive-QTOF	splash10-0a4l-9563000000-96f7075d954e1d47c2a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 10V, Negative-QTOF	splash10-001i-0009000000-5684123c92847ac3df3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 20V, Negative-QTOF	splash10-001i-0009000000-6d751e96743dce524a14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 40V, Negative-QTOF	splash10-06tn-9547000000-2d7f909acaaffde43f6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 10V, Positive-QTOF	splash10-001i-2009000000-47fe18f38155d3ac10bd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 20V, Positive-QTOF	splash10-05ai-9003000000-00b62246662a1040a89f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 40V, Positive-QTOF	splash10-0a4l-9000000000-b31628cde067acb94077	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 10V, Negative-QTOF	splash10-001i-0009000000-8a5db6b60d7d7a5f4455	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 20V, Negative-QTOF	splash10-001i-0009000000-efadceed63e199d9c284	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isohexacosanol 40V, Negative-QTOF	splash10-053r-4119000000-a5640bb9a340ae46751c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004330

KNApSAcK ID

Not Available

Chemspider ID

99061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

84917

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

Not Available

Showing metabocard for 1-Isohexacosanol (HMDB0302377)

MOL for HMDB0302377 (1-Isohexacosanol)

3D MOL for HMDB0302377 (1-Isohexacosanol)

3D SDF for HMDB0302377 (1-Isohexacosanol)

3D-SDF for HMDB0302377 (1-Isohexacosanol)

PDB for HMDB0302377 (1-Isohexacosanol)

3D PDB for HMDB0302377 (1-Isohexacosanol)

SMILES for HMDB0302377 (1-Isohexacosanol)

INCHI for HMDB0302377 (1-Isohexacosanol)

Structure for HMDB0302377 (1-Isohexacosanol)

3D Structure for HMDB0302377 (1-Isohexacosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra