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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:34 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031037

Secondary Accession Numbers

HMDB31037

Metabolite Identification

Common Name

14-Heptacosanol

Description

14-Heptacosanol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 14-heptacosanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 14-Heptacosanol.

Structure

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


  Mrv0541 05061305412D          

 28 27  0  0  0  0            999 V2000
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  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 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END

HMDB0031037
     RDKit          3D
14-Heptacosanol
 84 83  0  0  0  0  0  0  0  0999 V2000
   10.1350    1.5081   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    2.4398   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724    1.6769   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    0.8192    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -0.0580    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.5236    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3620    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.9217   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -0.2613   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.5932   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -2.6241   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.3745   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -2.4019    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.1506    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -2.1897    3.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -3.1317    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -2.8428    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -1.4708    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.2535    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.1294    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    0.4038    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    1.8144    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    2.0463   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522    1.1266   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    1.3460   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072    0.4207   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2208    0.6513   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6974    2.0450   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    0.6770   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1002   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    1.1875   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    3.1149   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314    3.0820   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    2.4370   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    1.0001   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    1.4894    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485    0.1715    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -0.9314    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -0.6084    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.2129    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -0.2143    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    2.4223    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    1.5577    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.9230   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.7971   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.1310   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -0.3322   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -1.7800    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -1.9151   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -2.5546   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -3.6465   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -3.2563   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.5001   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.3750    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.6068    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -1.1147    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -1.2945    3.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -3.0907    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -4.1362    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -3.5923    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -2.9416    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -0.6633    2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.4133    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -1.9850    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.3116    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.2260   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    0.9216    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    0.3429    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -0.2694    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    2.1077    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    2.4836    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    1.9528   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    3.0913   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7218    1.3898   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    0.0729   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6063   -0.6511   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3513    0.4125   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0483   -0.0404   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3802    2.0192   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094    2.6536   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2439    2.5133   -1.5504 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
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  8  9  1  0
  9 10  1  0
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 28 83  1  0
 28 84  1  0
M  END


  Mrv0541 05061305412D          

 28 27  0  0  0  0            999 V2000
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 27 25  1  0  0  0  0
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 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031037

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H56O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3

> <INCHI_KEY>
XHGCEYVOGZHRLW-UHFFFAOYSA-N

> <FORMULA>
C27H56O

> <MOLECULAR_WEIGHT>
396.7329

> <EXACT_MASS>
396.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
57.33669740860794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosan-14-ol

> <ALOGPS_LOGP>
10.12

> <JCHEM_LOGP>
11.080361330666666

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748227330182367

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.69869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosan-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031037
     RDKit          3D
14-Heptacosanol
 84 83  0  0  0  0  0  0  0  0999 V2000
   10.1350    1.5081   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    2.4398   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724    1.6769   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    0.8192    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -0.0580    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.5236    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3620    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.9217   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -0.2613   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.5932   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -2.6241   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.3745   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -2.4019    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.1506    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -2.1897    3.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -3.1317    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -2.8428    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -1.4708    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.2535    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.1294    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    0.4038    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    1.8144    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    2.0463   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522    1.1266   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    1.3460   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072    0.4207   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2208    0.6513   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6974    2.0450   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    0.6770   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1002   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    1.1875   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    3.1149   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314    3.0820   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    2.4370   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    1.0001   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    1.4894    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485    0.1715    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -0.9314    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -0.6084    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.2129    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -0.2143    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    2.4223    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    1.5577    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.9230   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.7971   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.1310   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -0.3322   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -1.7800    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -1.9151   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -2.5546   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -3.6465   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -3.2563   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.5001   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.3750    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.6068    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -1.1147    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -1.2945    3.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -3.0907    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -4.1362    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -3.5923    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -2.9416    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -0.6633    2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.4133    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -1.9850    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.3116    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.2260   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    0.9216    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    0.3429    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -0.2694    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    2.1077    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    2.4836    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    1.9528   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    3.0913   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7218    1.3898   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    0.0729   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181    1.0834    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1904    2.3807   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8364    0.6489   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063   -0.6511   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3513    0.4125   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0483   -0.0404   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3802    2.0192   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094    2.6536   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2439    2.5133   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 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
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.482   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.148   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.815   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.481   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.147   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.814   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.480   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.146   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.144   6.462   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    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   24   27                                                       
CONECT   27   25   26   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0031037
HETATM    1  C1  UNL     1      10.135   1.508  -1.287  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.977   2.440  -1.054  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.672   1.677  -0.832  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.853   0.819   0.353  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.731  -0.058   0.784  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.465   0.524   1.218  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.631   1.362   0.372  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.147   0.922  -0.936  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.298  -0.261  -1.097  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.787  -1.593  -0.710  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.691  -2.624  -1.024  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.417  -2.375  -0.289  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.636  -2.402   1.206  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.367  -2.151   1.962  1.00  0.00           C  
HETATM   15  O1  UNL     1       0.645  -2.190   3.337  1.00  0.00           O  
HETATM   16  C15 UNL     1      -0.732  -3.132   1.608  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.983  -2.843   2.391  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.533  -1.471   2.140  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.889  -1.254   0.684  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.434   0.129   0.480  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.668   0.404   1.277  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.131   1.814   1.003  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.455   2.046  -0.456  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.552   1.127  -0.937  1.00  0.00           C  
HETATM   25  C24 UNL     1      -7.830   1.346  -0.142  1.00  0.00           C  
HETATM   26  C25 UNL     1      -8.907   0.421  -0.639  1.00  0.00           C  
HETATM   27  C26 UNL     1      -9.221   0.651  -2.102  1.00  0.00           C  
HETATM   28  C27 UNL     1      -9.697   2.045  -2.383  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.885   0.677  -1.976  1.00  0.00           H  
HETATM   30  H2  UNL     1      10.929   2.100  -1.805  1.00  0.00           H  
HETATM   31  H3  UNL     1      10.545   1.187  -0.325  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.883   3.115  -1.925  1.00  0.00           H  
HETATM   33  H5  UNL     1       9.231   3.082  -0.186  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.902   2.437  -0.815  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.592   1.000  -1.729  1.00  0.00           H  
HETATM   36  H8  UNL     1       8.120   1.489   1.225  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.749   0.172   0.159  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.608  -0.931   0.074  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.152  -0.608   1.701  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.767   1.213   2.115  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.824  -0.214   1.795  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.974   2.422   0.300  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.642   1.558   0.985  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.994   0.923  -1.704  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.530   1.797  -1.337  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.286  -0.131  -0.593  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.992  -0.332  -2.187  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.027  -1.780   0.333  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.630  -1.915  -1.400  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.523  -2.555  -2.114  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.040  -3.646  -0.759  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.752  -3.256  -0.542  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.843  -1.500  -0.582  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.110  -3.375   1.488  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.354  -1.607   1.495  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.039  -1.115   1.737  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.600  -1.295   3.754  1.00  0.00           H  
HETATM   58  H30 UNL     1      -0.958  -3.091   0.541  1.00  0.00           H  
HETATM   59  H31 UNL     1      -0.379  -4.136   1.880  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.739  -3.592   2.093  1.00  0.00           H  
HETATM   61  H33 UNL     1      -1.785  -2.942   3.471  1.00  0.00           H  
HETATM   62  H34 UNL     1      -1.900  -0.663   2.514  1.00  0.00           H  
HETATM   63  H35 UNL     1      -3.499  -1.413   2.721  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.636  -1.985   0.360  1.00  0.00           H  
HETATM   65  H37 UNL     1      -1.939  -1.312   0.077  1.00  0.00           H  
HETATM   66  H38 UNL     1      -3.664   0.226  -0.603  1.00  0.00           H  
HETATM   67  H39 UNL     1      -2.695   0.922   0.710  1.00  0.00           H  
HETATM   68  H40 UNL     1      -4.469   0.343   2.365  1.00  0.00           H  
HETATM   69  H41 UNL     1      -5.510  -0.269   0.987  1.00  0.00           H  
HETATM   70  H42 UNL     1      -6.003   2.108   1.620  1.00  0.00           H  
HETATM   71  H43 UNL     1      -4.276   2.484   1.272  1.00  0.00           H  
HETATM   72  H44 UNL     1      -4.601   1.953  -1.124  1.00  0.00           H  
HETATM   73  H45 UNL     1      -5.845   3.091  -0.560  1.00  0.00           H  
HETATM   74  H46 UNL     1      -6.722   1.390  -2.016  1.00  0.00           H  
HETATM   75  H47 UNL     1      -6.240   0.073  -0.918  1.00  0.00           H  
HETATM   76  H48 UNL     1      -7.618   1.083   0.911  1.00  0.00           H  
HETATM   77  H49 UNL     1      -8.190   2.381  -0.282  1.00  0.00           H  
HETATM   78  H50 UNL     1      -9.836   0.649  -0.075  1.00  0.00           H  
HETATM   79  H51 UNL     1      -8.606  -0.651  -0.552  1.00  0.00           H  
HETATM   80  H52 UNL     1      -8.351   0.413  -2.758  1.00  0.00           H  
HETATM   81  H53 UNL     1     -10.048  -0.040  -2.376  1.00  0.00           H  
HETATM   82  H54 UNL     1     -10.380   2.019  -3.274  1.00  0.00           H  
HETATM   83  H55 UNL     1      -8.809   2.654  -2.702  1.00  0.00           H  
HETATM   84  H56 UNL     1     -10.244   2.513  -1.550  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   56
CONECT   15   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   82   83   84
END

HMDB0031037
     RDKit          3D
14-Heptacosanol
 84 83  0  0  0  0  0  0  0  0999 V2000
   10.1350    1.5081   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    2.4398   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724    1.6769   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    0.8192    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -0.0580    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    0.5236    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3620    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.9217   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -0.2613   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.5932   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -2.6241   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.3745   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -2.4019    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -2.1506    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -2.1897    3.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -3.1317    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -2.8428    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -1.4708    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.2535    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.1294    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    0.4038    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    1.8144    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    2.0463   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522    1.1266   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    1.3460   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072    0.4207   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2208    0.6513   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6974    2.0450   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    0.6770   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1002   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    1.1875   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    3.1149   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314    3.0820   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    2.4370   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    1.0001   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    1.4894    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485    0.1715    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -0.9314    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -0.6084    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.2129    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -0.2143    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    2.4223    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    1.5577    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    0.9230   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.7971   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.1310   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -0.3322   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -1.7800    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -1.9151   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -2.5546   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -3.6465   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -3.2563   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.5001   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.3750    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.6068    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -1.1147    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -1.2945    3.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -3.0907    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -4.1362    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -3.5923    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -2.9416    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -0.6633    2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.4133    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -1.9850    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.3116    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.2260   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    0.9216    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    0.3429    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -0.2694    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    2.1077    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    2.4836    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    1.9528   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    3.0913   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7218    1.3898   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    0.0729   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181    1.0834    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1904    2.3807   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8364    0.6489   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063   -0.6511   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3513    0.4125   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0483   -0.0404   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3802    2.0192   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094    2.6536   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2439    2.5133   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 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
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimyrstylcarbinol	HMDB
Heptacosan-14-ol	HMDB

Chemical Formula

C₂₇H₅₆O

Average Molecular Weight

396.7329

Monoisotopic Molecular Weight

396.433116414

IUPAC Name

heptacosan-14-ol

Traditional Name

heptacosan-14-ol

CAS Registry Number

32116-10-2

SMILES

CCCCCCCCCCCCCC(O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C27H56O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3

InChI Key

XHGCEYVOGZHRLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031037)
Cell membrane (HMDB: HMDB0031037)

Biofluid or Excreta

Urine (HMDB: HMDB0031037)

Cellular substructure

Extracellular (HMDB: HMDB0031037)
Membrane (HMDB: HMDB0031037)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031037)

Source

Endogenous

Endogenous (HMDB: HMDB0031037)

Plant

Plant (HMDB: HMDB0031037)

Animal

Animal (HMDB: HMDB0031037)

Exogenous

Food

Food (HMDB: HMDB0031037)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031037)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031037)

Cellular process

Cell signaling (HMDB: HMDB0031037)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031037)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031037)

Nutrient

Nutrient (HMDB: HMDB0031037)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031037)

Emulsifier (HMDB: HMDB0031037)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	80 - 81 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.2e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.12	ALOGPS
logP	11.08	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	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	24	ChemAxon
Refractivity	127.7 m³·mol⁻¹	ChemAxon
Polarizability	57.34 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]+	205.706	31661259
DarkChem	[M-H]-	207.475	31661259
DeepCCS	[M+H]+	207.408	30932474
DeepCCS	[M-H]-	205.006	30932474
DeepCCS	[M-2H]-	238.061	30932474
DeepCCS	[M+Na]+	213.751	30932474
AllCCS	[M+H]+	227.3	32859911
AllCCS	[M+H-H2O]+	225.3	32859911
AllCCS	[M+NH4]+	229.2	32859911
AllCCS	[M+Na]+	229.7	32859911
AllCCS	[M-H]-	206.7	32859911
AllCCS	[M+Na-2H]-	209.3	32859911
AllCCS	[M+HCOO]-	212.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
14-Heptacosanol	CCCCCCCCCCCCCC(O)CCCCCCCCCCCCC	2821.1	Standard polar	33892256
14-Heptacosanol	CCCCCCCCCCCCCC(O)CCCCCCCCCCCCC	2956.4	Standard non polar	33892256
14-Heptacosanol	CCCCCCCCCCCCCC(O)CCCCCCCCCCCCC	2899.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
14-Heptacosanol,1TMS,isomer #1	CCCCCCCCCCCCCC(CCCCCCCCCCCCC)O[Si](C)(C)C	2844.2	Semi standard non polar	33892256
14-Heptacosanol,1TBDMS,isomer #1	CCCCCCCCCCCCCC(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3159.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Heptacosanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5895000000-85649ae7d8e46ec44fe0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Heptacosanol GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9333200000-21b75ac8a22eeb524530	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Heptacosanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Heptacosanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 10V, Positive-QTOF	splash10-004j-0009000000-ff576506fde79096e383	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 20V, Positive-QTOF	splash10-004j-3529000000-aa69b947b55c44d9408e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 40V, Positive-QTOF	splash10-052f-9432000000-717f36e1913e23893297	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 10V, Negative-QTOF	splash10-0002-0009000000-4b7ea6dcedfebe32be5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 20V, Negative-QTOF	splash10-0002-0109000000-7d900d2d5ecd0284deaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 40V, Negative-QTOF	splash10-01sj-3942000000-ddb9a0a53b1f8d07237e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 10V, Positive-QTOF	splash10-004j-2019000000-24017b8dc72d0bb63a6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 20V, Positive-QTOF	splash10-056r-9026000000-0083680c983d2824dc7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 40V, Positive-QTOF	splash10-0a4l-9000000000-18b36eae9e8bdca6bbfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 10V, Negative-QTOF	splash10-0002-0009000000-c9d9e6c1100e5c35b7a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 20V, Negative-QTOF	splash10-0002-0009000000-bf20d26b421bd8b49460	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Heptacosanol 40V, Negative-QTOF	splash10-01ta-0159000000-dcc8af3d0a315faf1f66	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003031

KNApSAcK ID

Not Available

Chemspider ID

2341601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084559

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824331

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 14-Heptacosanol (HMDB0031037)

MOL for HMDB0031037 (14-Heptacosanol)

3D MOL for HMDB0031037 (14-Heptacosanol)

3D SDF for HMDB0031037 (14-Heptacosanol)

3D-SDF for HMDB0031037 (14-Heptacosanol)

PDB for HMDB0031037 (14-Heptacosanol)

3D PDB for HMDB0031037 (14-Heptacosanol)

SMILES for HMDB0031037 (14-Heptacosanol)

INCHI for HMDB0031037 (14-Heptacosanol)

Structure for HMDB0031037 (14-Heptacosanol)

3D Structure for HMDB0031037 (14-Heptacosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra