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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:20:06 UTC

Update Date

2021-09-23 17:20:06 UTC

HMDB ID

HMDB0302378

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Pentacosanol

Description

1-pentacosanol, also known as N-pentacosyl alcohol, 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-pentacosanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-pentacosanol can be synthesized from pentacosane. 1-pentacosanol can also be synthesized into 24-methylpentacosan-1-ol. 1-pentacosanol can be found in black elderberry and brussel sprouts, which makes 1-pentacosanol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241221102D          

 26 25  0  0  0  0            999 V2000
   12.1836   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453   -8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0302378
     RDKit          3D
1-Pentacosanol
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.8884    1.7151    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402    0.6478    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    1.2355    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    0.1705    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -0.4361    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -1.4865    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -2.0636   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -1.4484   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.1636   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.1027   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    1.2080   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.1187   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.2216   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    1.1191   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    1.2246   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.1417    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.2109   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -2.3047    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751   -2.2166    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -2.3814    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -2.3589    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814   -1.0640    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415    0.0575    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261    1.4037    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    2.4464   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6006    3.7241    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122    2.3086   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439    2.3868    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8655    1.2295   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   -0.2241    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    0.3534   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    2.0200    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    1.7013    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -0.6155    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    0.5232    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    0.2710   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531   -1.0283   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -2.3042    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.0740    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -3.0666   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -2.5518   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.5781   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -2.2524   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.1490   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -0.0359   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.9076   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.4264   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.4791    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    2.2210   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.9571   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.1627   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    2.1623   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.3836    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.1623   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.9753   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.2227   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    2.2502   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    0.1676    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.3453    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -1.2834   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.3181   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -3.2651   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -2.3338    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -1.2611    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531   -3.0080    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -1.6477   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -3.3804   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -3.2094    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058   -2.5584   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389   -0.9205    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2137   -1.1446    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9695   -0.0479   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    0.0718   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964    1.6191    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4664    1.3309    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436    2.4537   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0782    2.1614   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862    3.6021    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 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
M  END


  Mrv0541 02241221102D          

 26 25  0  0  0  0            999 V2000
   12.1836   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164   -8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453   -8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302378

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3

> <INCHI_KEY>
IACKKVBKKNJZGN-UHFFFAOYSA-N

> <FORMULA>
C25H52O

> <MOLECULAR_WEIGHT>
368.6798

> <EXACT_MASS>
368.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.66303805745264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosan-1-ol

> <ALOGPS_LOGP>
9.83

> <JCHEM_LOGP>
10.141263911000001

> <ALOGPS_LOGS>
-7.41

> <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>
118.75589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302378
     RDKit          3D
1-Pentacosanol
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.8884    1.7151    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402    0.6478    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    1.2355    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    0.1705    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -0.4361    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -1.4865    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -2.0636   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -1.4484   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.1636   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.1027   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    1.2080   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.1187   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.2216   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    1.1191   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    1.2246   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.1417    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.2109   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -2.3047    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751   -2.2166    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -2.3814    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -2.3589    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814   -1.0640    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415    0.0575    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261    1.4037    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    2.4464   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6006    3.7241    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122    2.3086   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439    2.3868    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8655    1.2295   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   -0.2241    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    0.3534   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    2.0200    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    1.7013    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -0.6155    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    0.5232    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    0.2710   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531   -1.0283   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -2.3042    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.0740    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -3.0666   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -2.5518   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.5781   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -2.2524   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.1490   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -0.0359   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.9076   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.4264   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.4791    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    2.2210   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.9571   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.1627   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    2.1623   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.3836    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.1623   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.9753   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.2227   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    2.2502   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    0.1676    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.3453    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -1.2834   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.3181   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -3.2651   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -2.3338    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -1.2611    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531   -3.0080    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -1.6477   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -3.3804   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -3.2094    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058   -2.5584   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389   -0.9205    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2137   -1.1446    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9695   -0.0479   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    0.0718   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964    1.6191    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4664    1.3309    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436    2.4537   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0782    2.1614   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862    3.6021    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 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
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      22.743 -14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076 -15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410 -14.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744 -15.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077 -14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411 -15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745 -14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078 -15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412 -14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746 -15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079 -14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413 -15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.747 -14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.081 -15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414 -14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.748 -15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.082 -14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.415 -15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.749 -14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.083 -15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.416 -14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.750 -15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.084 -14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417 -15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.751 -14.671   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      56.085 -15.441   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0302378
HETATM    1  C1  UNL     1       9.888   1.715   0.125  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.840   0.648   0.446  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.711   1.236   1.247  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.691   0.170   1.564  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.107  -0.436   0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.085  -1.486   0.601  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.426  -2.064  -0.565  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.422  -1.448  -1.388  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.425  -0.164  -2.065  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.337   1.103  -1.314  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.076   1.208  -0.465  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.882   1.119  -1.374  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.422   1.222  -0.587  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.528   1.119  -1.606  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.852   1.225  -0.913  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.018   0.142   0.091  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.938  -1.211  -0.535  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.128  -2.305   0.468  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.475  -2.217   1.119  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.553  -2.381   0.093  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.903  -2.359   0.729  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.181  -1.064   1.422  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.142   0.057   0.414  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.426   1.404   1.091  1.00  0.00           C  
HETATM   25  C25 UNL     1      -7.356   2.446  -0.034  1.00  0.00           C  
HETATM   26  O1  UNL     1      -7.601   3.724   0.464  1.00  0.00           O  
HETATM   27  H1  UNL     1       9.612   2.309  -0.754  1.00  0.00           H  
HETATM   28  H2  UNL     1       9.944   2.387   0.989  1.00  0.00           H  
HETATM   29  H3  UNL     1      10.866   1.230  -0.103  1.00  0.00           H  
HETATM   30  H4  UNL     1       9.273  -0.224   0.941  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.440   0.353  -0.563  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.193   2.020   0.652  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.075   1.701   2.173  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.237  -0.615   2.151  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.878   0.523   2.200  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.913   0.271  -0.486  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.053  -1.028  -0.104  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.588  -2.304   1.219  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.295  -1.074   1.296  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.954  -3.067  -0.189  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.235  -2.552  -1.259  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.413  -1.578  -0.805  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.185  -2.252  -2.218  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.595  -0.149  -2.858  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.339  -0.036  -2.753  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.146   1.908  -2.125  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.207   1.426  -0.809  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.051   0.479   0.354  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.092   2.221  -0.012  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.864   1.957  -2.099  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.827   0.163  -1.921  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.532   2.162  -0.053  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.389   0.384   0.134  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.514   0.162  -2.181  1.00  0.00           H  
HETATM   55  H29 UNL     1      -1.366   1.975  -2.313  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.705   1.223  -1.625  1.00  0.00           H  
HETATM   57  H31 UNL     1      -2.862   2.250  -0.435  1.00  0.00           H  
HETATM   58  H32 UNL     1      -2.224   0.168   0.891  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.963   0.345   0.640  1.00  0.00           H  
HETATM   60  H34 UNL     1      -3.628  -1.283  -1.377  1.00  0.00           H  
HETATM   61  H35 UNL     1      -1.861  -1.318  -0.893  1.00  0.00           H  
HETATM   62  H36 UNL     1      -3.140  -3.265  -0.124  1.00  0.00           H  
HETATM   63  H37 UNL     1      -2.296  -2.334   1.206  1.00  0.00           H  
HETATM   64  H38 UNL     1      -4.601  -1.261   1.682  1.00  0.00           H  
HETATM   65  H39 UNL     1      -4.553  -3.008   1.924  1.00  0.00           H  
HETATM   66  H40 UNL     1      -5.439  -1.648  -0.721  1.00  0.00           H  
HETATM   67  H41 UNL     1      -5.467  -3.380  -0.429  1.00  0.00           H  
HETATM   68  H42 UNL     1      -6.916  -3.209   1.467  1.00  0.00           H  
HETATM   69  H43 UNL     1      -7.706  -2.558  -0.022  1.00  0.00           H  
HETATM   70  H44 UNL     1      -6.439  -0.920   2.230  1.00  0.00           H  
HETATM   71  H45 UNL     1      -8.214  -1.145   1.877  1.00  0.00           H  
HETATM   72  H46 UNL     1      -7.970  -0.048  -0.339  1.00  0.00           H  
HETATM   73  H47 UNL     1      -6.183   0.072  -0.082  1.00  0.00           H  
HETATM   74  H48 UNL     1      -6.696   1.619   1.875  1.00  0.00           H  
HETATM   75  H49 UNL     1      -8.466   1.331   1.461  1.00  0.00           H  
HETATM   76  H50 UNL     1      -6.344   2.454  -0.486  1.00  0.00           H  
HETATM   77  H51 UNL     1      -8.078   2.161  -0.820  1.00  0.00           H  
HETATM   78  H52 UNL     1      -8.086   3.602   1.328  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   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   78
END

HMDB0302378
     RDKit          3D
1-Pentacosanol
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.8884    1.7151    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402    0.6478    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    1.2355    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    0.1705    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -0.4361    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -1.4865    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -2.0636   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -1.4484   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.1636   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.1027   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    1.2080   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.1187   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.2216   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    1.1191   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    1.2246   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.1417    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.2109   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -2.3047    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751   -2.2166    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -2.3814    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -2.3589    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814   -1.0640    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415    0.0575    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4261    1.4037    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    2.4464   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6006    3.7241    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122    2.3086   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439    2.3868    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8655    1.2295   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   -0.2241    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    0.3534   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    2.0200    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    1.7013    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -0.6155    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    0.5232    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    0.2710   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531   -1.0283   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -2.3042    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.0740    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -3.0666   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -2.5518   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.5781   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -2.2524   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.1490   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -0.0359   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.9076   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.4264   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.4791    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    2.2210   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.9571   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.1627   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    2.1623   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.3836    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.1623   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.9753   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.2227   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    2.2502   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    0.1676    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.3453    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -1.2834   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.3181   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -3.2651   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -2.3338    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -1.2611    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531   -3.0080    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389   -1.6477   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -3.3804   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -3.2094    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058   -2.5584   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389   -0.9205    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2137   -1.1446    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9695   -0.0479   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    0.0718   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964    1.6191    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4664    1.3309    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436    2.4537   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0782    2.1614   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862    3.6021    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Pentacosanol	ChEBI
N-Pentacosyl alcohol	ChEBI
N-Pentakosylalkohol	ChEBI
Pentacosyl alcohol	ChEBI
Pentacosylalkohol	ChEBI

Chemical Formula

C₂₅H₅₂O

Average Molecular Weight

368.6798

Monoisotopic Molecular Weight

368.401816286

IUPAC Name

pentacosan-1-ol

Traditional Name

pentacosan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3

InChI Key

IACKKVBKKNJZGN-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:78427 )

Ontology

Not Available

Brussel sprouts (FooDB: FOOD00032)

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

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	9.83	ALOGPS
logP	10.14	ChemAxon
logS	-7.4	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	118.76 m³·mol⁻¹	ChemAxon
Polarizability	53.66 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]+	216.042	32859911
AllCCS	[M+H-H2O]+	213.819	32859911
AllCCS	[M+Na]+	218.679	32859911
AllCCS	[M+NH4]+	218.092	32859911
AllCCS	[M-H]-	200.836	32859911
AllCCS	[M+Na-2H]-	202.992	32859911
AllCCS	[M+HCOO]-	205.531	32859911
DeepCCS	[M+H]+	193.074	30932474
DeepCCS	[M-H]-	190.524	30932474
DeepCCS	[M-2H]-	224.735	30932474
DeepCCS	[M+Na]+	200.087	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-Pentacosanol 10V, Positive-QTOF	splash10-0uxr-0009000000-5751b56bcf99572b5e82	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 20V, Positive-QTOF	splash10-0uxr-3559000000-96a79343b8819e90fd9c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 40V, Positive-QTOF	splash10-052f-7983000000-8dbeb72b3944d29f5a5f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 10V, Negative-QTOF	splash10-014i-0009000000-590d8190ca8c8a8dd17a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 20V, Negative-QTOF	splash10-014i-0009000000-bd9d6359515eca167e8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 40V, Negative-QTOF	splash10-000e-9558000000-d0d1e7f4e05d7a505d85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 10V, Positive-QTOF	splash10-014i-1009000000-0fe178d52876aaffc4ed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 20V, Positive-QTOF	splash10-066r-9014000000-56e6c9f2e473f7b2439e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 40V, Positive-QTOF	splash10-0a4l-9000000000-d3a974dce3c0780cbd1c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 10V, Negative-QTOF	splash10-014i-0009000000-95910b486322629d60c9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 20V, Negative-QTOF	splash10-014i-0009000000-a255fdb81d6a8c14724c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentacosanol 40V, Negative-QTOF	splash10-066u-4139000000-84282d1330a740e28bc6	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

FDB004332

KNApSAcK ID

Not Available

Chemspider ID

83283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92247

PDB ID

Not Available

ChEBI ID

78427

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-Pentacosanol (HMDB0302378)

MOL for HMDB0302378 (1-Pentacosanol)

3D MOL for HMDB0302378 (1-Pentacosanol)

3D SDF for HMDB0302378 (1-Pentacosanol)

3D-SDF for HMDB0302378 (1-Pentacosanol)

PDB for HMDB0302378 (1-Pentacosanol)

3D PDB for HMDB0302378 (1-Pentacosanol)

SMILES for HMDB0302378 (1-Pentacosanol)

INCHI for HMDB0302378 (1-Pentacosanol)

Structure for HMDB0302378 (1-Pentacosanol)

3D Structure for HMDB0302378 (1-Pentacosanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra