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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:31:12 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040907

Secondary Accession Numbers

HMDB40907

Metabolite Identification

Common Name

7-Pentacosanone

Description

7-Pentacosanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 7-Pentacosanone.

Structure

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


  Mrv0541 05061312142D          

 26 25  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -4.4783    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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  END

HMDB0040907
     RDKit          3D
7-Pentacosanone
 76 75  0  0  0  0  0  0  0  0999 V2000
    9.3431    2.4007   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    2.2506   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.3993    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.1561    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    1.6522    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    1.3259    2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.1900    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.0908    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -1.2392    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -1.0454   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.0997   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.0810   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -1.3332   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.5174   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -2.7859   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -3.1919   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -3.5165   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -2.5417   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   -1.3250   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.2369   -1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.2208    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863   -0.2108    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -0.0669   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    1.1829   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3931    2.4381   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515    2.5295    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322    1.5071    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158    2.4332   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    3.3455    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032    3.2414   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    1.7923   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    1.4668   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    0.4086    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    2.3808    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    3.1785    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    0.7816    3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    2.4323    3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    2.2733    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.1582    3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.7653    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    0.3887    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.8156    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -0.4045    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -1.5337    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -2.1251    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -2.0094   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.9161   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.0373   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.1451   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.0354    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.7702   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -1.2837   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -2.2583   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.6373   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -1.6217   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.6331   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -2.6952   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -2.4479   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -4.1461   -2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -4.0153   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -4.4147   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -3.0427    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -2.3872    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.7912   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939   -0.2810    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    0.6149    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -1.2087    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4204   -0.2297    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729   -0.9272   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8843    1.1287   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    1.2215   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    3.3019   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964    2.5650    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5100    3.0131   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6965    3.1895    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1655    1.5743    0.7507 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  2  0
 19 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
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
M  END


  Mrv0541 05061312142D          

 26 25  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -4.4783    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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040907

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H50O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h3-24H2,1-2H3

> <INCHI_KEY>
ZKISAEBFBKQQID-UHFFFAOYSA-N

> <FORMULA>
C25H50O

> <MOLECULAR_WEIGHT>
366.6639

> <EXACT_MASS>
366.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.38009119915055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosan-7-one

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
10.398724802333334

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285835634

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
117.46859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040907
     RDKit          3D
7-Pentacosanone
 76 75  0  0  0  0  0  0  0  0999 V2000
    9.3431    2.4007   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    2.2506   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.3993    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.1561    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    1.6522    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    1.3259    2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.1900    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.0908    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -1.2392    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -1.0454   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.0997   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.0810   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -1.3332   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.5174   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -2.7859   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -3.1919   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -3.5165   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -2.5417   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   -1.3250   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.2369   -1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.2208    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863   -0.2108    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -0.0669   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    1.1829   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3931    2.4381   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515    2.5295    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322    1.5071    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158    2.4332   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    3.3455    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032    3.2414   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    1.7923   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    1.4668   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    0.4086    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    2.3808    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    3.1785    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    0.7816    3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    2.4323    3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    2.2733    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.1582    3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.7653    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    0.3887    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.8156    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -0.4045    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -1.5337    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -2.1251    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -2.0094   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.9161   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.0373   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.1451   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.0354    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.7702   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -1.2837   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -2.2583   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.6373   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -1.6217   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.6331   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -2.6952   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -2.4479   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -4.1461   -2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -4.0153   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -4.4147   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -3.0427    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -2.3872    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.7912   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939   -0.2810    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    0.6149    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -1.2087    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4204   -0.2297    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729   -0.9272   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8843    1.1287   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    1.2215   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    3.3019   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964    2.5650    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5100    3.0131   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6965    3.1895    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1655    1.5743    0.7507 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  2  0
 19 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
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 17 60  1  0
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 18 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  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      18.686  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      50.695  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.361 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.027  -9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.687 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.694 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.021  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.355 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.688  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.022 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.356  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.689 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.023  -9.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.357 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.691  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.024 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.358  -9.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.692 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.360  -9.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.025  -9.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.026 -10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.359 -10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.693  -9.899   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      42.693  -8.359   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   21                                                       
CONECT    9    7   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   22                                                       
CONECT   21    8   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   25                                                       
CONECT   25   23   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0040907
HETATM    1  C1  UNL     1       9.343   2.401  -0.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.993   2.251  -0.711  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.066   1.399   0.218  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.990   2.156   1.480  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.286   1.652   2.655  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.861   1.326   2.677  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.462   0.190   1.804  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.953  -0.091   1.933  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.616  -1.239   1.045  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.894  -1.045  -0.405  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.147   0.100  -1.012  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.660  -0.081  -0.895  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.249  -1.333  -1.599  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.298  -1.517  -1.478  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.580  -2.786  -2.206  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.994  -3.192  -2.318  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.754  -3.517  -1.112  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.994  -2.542  -0.037  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.673  -1.325  -0.532  1.00  0.00           C  
HETATM   20  O1  UNL     1      -4.991  -1.237  -1.692  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.959  -0.221   0.404  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.386  -0.211   0.902  1.00  0.00           C  
HETATM   23  C22 UNL     1      -7.356  -0.067  -0.228  1.00  0.00           C  
HETATM   24  C23 UNL     1      -7.209   1.183  -1.028  1.00  0.00           C  
HETATM   25  C24 UNL     1      -7.393   2.438  -0.211  1.00  0.00           C  
HETATM   26  C25 UNL     1      -8.752   2.529   0.432  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.532   1.507   0.577  1.00  0.00           H  
HETATM   28  H2  UNL     1      10.116   2.433  -0.890  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.409   3.346   0.497  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.503   3.241  -0.752  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.051   1.792  -1.702  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.104   1.467  -0.364  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.500   0.409   0.267  1.00  0.00           H  
HETATM   34  H8  UNL     1       8.058   2.381   1.805  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.554   3.179   1.233  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.914   0.782   3.099  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.465   2.432   3.482  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.284   2.273   2.394  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.471   1.158   3.738  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.948  -0.765   2.098  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.664   0.389   0.766  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.362   0.816   1.757  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.792  -0.405   2.977  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.538  -1.534   1.152  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.190  -2.125   1.401  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.640  -2.009  -0.913  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.988  -0.916  -0.615  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.492   1.037  -0.545  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.390   0.145  -2.094  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.317  -0.035   0.156  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.180   0.770  -1.441  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.544  -1.284  -2.646  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.639  -2.258  -1.127  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.787  -0.637  -1.889  1.00  0.00           H  
HETATM   55  H29 UNL     1      -1.456  -1.622  -0.407  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.956  -3.633  -1.782  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.138  -2.695  -3.255  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.565  -2.448  -2.986  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.067  -4.146  -2.985  1.00  0.00           H  
HETATM   60  H34 UNL     1      -4.758  -4.015  -1.377  1.00  0.00           H  
HETATM   61  H35 UNL     1      -3.242  -4.415  -0.599  1.00  0.00           H  
HETATM   62  H36 UNL     1      -4.734  -3.043   0.736  1.00  0.00           H  
HETATM   63  H37 UNL     1      -3.130  -2.387   0.608  1.00  0.00           H  
HETATM   64  H38 UNL     1      -4.769   0.791  -0.042  1.00  0.00           H  
HETATM   65  H39 UNL     1      -4.294  -0.281   1.299  1.00  0.00           H  
HETATM   66  H40 UNL     1      -6.455   0.615   1.642  1.00  0.00           H  
HETATM   67  H41 UNL     1      -6.557  -1.209   1.372  1.00  0.00           H  
HETATM   68  H42 UNL     1      -8.420  -0.230   0.112  1.00  0.00           H  
HETATM   69  H43 UNL     1      -7.173  -0.927  -0.924  1.00  0.00           H  
HETATM   70  H44 UNL     1      -7.884   1.129  -1.889  1.00  0.00           H  
HETATM   71  H45 UNL     1      -6.181   1.221  -1.440  1.00  0.00           H  
HETATM   72  H46 UNL     1      -7.294   3.302  -0.903  1.00  0.00           H  
HETATM   73  H47 UNL     1      -6.596   2.565   0.547  1.00  0.00           H  
HETATM   74  H48 UNL     1      -9.510   3.013  -0.233  1.00  0.00           H  
HETATM   75  H49 UNL     1      -8.697   3.190   1.329  1.00  0.00           H  
HETATM   76  H50 UNL     1      -9.165   1.574   0.751  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   20   21
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   74   75   76
END

HMDB0040907
     RDKit          3D
7-Pentacosanone
 76 75  0  0  0  0  0  0  0  0999 V2000
    9.3431    2.4007   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    2.2506   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.3993    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.1561    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    1.6522    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    1.3259    2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.1900    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.0908    1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -1.2392    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -1.0454   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.0997   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.0810   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -1.3332   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.5174   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -2.7859   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -3.1919   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -3.5165   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -2.5417   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   -1.3250   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.2369   -1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.2208    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863   -0.2108    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -0.0669   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    1.1829   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3931    2.4381   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515    2.5295    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322    1.5071    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158    2.4332   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    3.3455    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032    3.2414   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    1.7923   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    1.4668   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    0.4086    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    2.3808    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    3.1785    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    0.7816    3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    2.4323    3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    2.2733    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.1582    3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.7653    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    0.3887    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.8156    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -0.4045    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -1.5337    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -2.1251    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -2.0094   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.9161   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.0373   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.1451   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.0354    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.7702   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -1.2837   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -2.2583   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.6373   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -1.6217   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.6331   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -2.6952   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -2.4479   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -4.1461   -2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -4.0153   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -4.4147   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -3.0427    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -2.3872    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.7912   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939   -0.2810    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    0.6149    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -1.2087    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4204   -0.2297    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729   -0.9272   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8843    1.1287   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805    1.2215   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    3.3019   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964    2.5650    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5100    3.0131   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6965    3.1895    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1655    1.5743    0.7507 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  2  0
 19 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
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₅₀O

Average Molecular Weight

366.6639

Monoisotopic Molecular Weight

366.386166222

IUPAC Name

pentacosan-7-one

Traditional Name

pentacosan-7-one

CAS Registry Number

31469-35-9

SMILES

CCCCCCCCCCCCCCCCCCC(=O)CCCCCC

InChI Identifier

InChI=1S/C25H50O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h3-24H2,1-2H3

InChI Key

ZKISAEBFBKQQID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040907)

Cellular substructure

Membrane (HMDB: HMDB0040907)

Source

Exogenous

Food

Food (HMDB: HMDB0040907)

Not Available

Nutrient (HMDB: HMDB0040907)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	69 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	9.94	ALOGPS
logP	10.4	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	117.47 m³·mol⁻¹	ChemAxon
Polarizability	52.38 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]+	199.077	31661259
DarkChem	[M-H]-	200.881	31661259
DeepCCS	[M+H]+	199.424	30932474
DeepCCS	[M-H]-	196.874	30932474
DeepCCS	[M-2H]-	230.246	30932474
DeepCCS	[M+Na]+	205.767	30932474
AllCCS	[M+H]+	215.1	32859911
AllCCS	[M+H-H2O]+	212.8	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.8	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Pentacosanone	CCCCCCCCCCCCCCCCCCC(=O)CCCCCC	3041.1	Standard polar	33892256
7-Pentacosanone	CCCCCCCCCCCCCCCCCCC(=O)CCCCCC	2667.0	Standard non polar	33892256
7-Pentacosanone	CCCCCCCCCCCCCCCCCCC(=O)CCCCCC	2688.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Pentacosanone,1TMS,isomer #1	CCCCCC=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2794.7	Semi standard non polar	33892256
7-Pentacosanone,1TMS,isomer #1	CCCCCC=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2784.1	Standard non polar	33892256
7-Pentacosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CCCCCC)O[Si](C)(C)C	2788.1	Semi standard non polar	33892256
7-Pentacosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CCCCCC)O[Si](C)(C)C	2784.5	Standard non polar	33892256
7-Pentacosanone,1TBDMS,isomer #1	CCCCCC=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	3069.0	Semi standard non polar	33892256
7-Pentacosanone,1TBDMS,isomer #1	CCCCCC=C(CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2887.3	Standard non polar	33892256
7-Pentacosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CCCCCC)O[Si](C)(C)C(C)(C)C	3071.5	Semi standard non polar	33892256
7-Pentacosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC=C(CCCCCC)O[Si](C)(C)C(C)(C)C	2886.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Pentacosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3962000000-59d5ad9acb0d99ca4db4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Pentacosanone 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 - 7-Pentacosanone 10V, Positive-QTOF	splash10-014i-0019000000-1dee13cef27e52a80c93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 20V, Positive-QTOF	splash10-0fsa-3494000000-441131258e4b7d855fc8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 40V, Positive-QTOF	splash10-0k9f-7692000000-55b079eb98bef016a8d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 10V, Negative-QTOF	splash10-014i-0009000000-fcc7a40fd0d004fd5ea0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 20V, Negative-QTOF	splash10-014i-0359000000-db360eaab65e33386aac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 40V, Negative-QTOF	splash10-054o-9572000000-7cc07dfaacdcefa02211	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 10V, Positive-QTOF	splash10-00kb-2009000000-06b2170568ac4aea0afe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 20V, Positive-QTOF	splash10-05mk-9237000000-0380922cf9c8e027da5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 40V, Positive-QTOF	splash10-0a4l-9000000000-1a9259865d43765c3b85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 10V, Negative-QTOF	splash10-014i-0009000000-c7be335b33dbea7fd317	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 20V, Negative-QTOF	splash10-014i-0219000000-99abab1e419f57de8c6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Pentacosanone 40V, Negative-QTOF	splash10-07fu-6779000000-eeba8c781851a937fb5e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020744

KNApSAcK ID

C00057342

Chemspider ID

30777519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54551687

PDB ID

Not Available

ChEBI ID

172598

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-Pentacosanone (HMDB0040907)

MOL for HMDB0040907 (7-Pentacosanone)

3D MOL for HMDB0040907 (7-Pentacosanone)

3D SDF for HMDB0040907 (7-Pentacosanone)

3D-SDF for HMDB0040907 (7-Pentacosanone)

PDB for HMDB0040907 (7-Pentacosanone)

3D PDB for HMDB0040907 (7-Pentacosanone)

SMILES for HMDB0040907 (7-Pentacosanone)

INCHI for HMDB0040907 (7-Pentacosanone)

Structure for HMDB0040907 (7-Pentacosanone)

3D Structure for HMDB0040907 (7-Pentacosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra