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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:43 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029802

Secondary Accession Numbers

HMDB29802

Metabolite Identification

Common Name

1-Cyclohexyl-11-heneicosanone

Description

1-Cyclohexyl-11-heneicosanone, also known as (11-oxoheneicosanyl)cyclohexane, 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 1-Cyclohexyl-11-heneicosanone.

Structure

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


  Mrv0541 02241215012D          

 28 28  0  0  0  0            999 V2000
   -4.6442   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  2  0  0  0  0
 17 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0029802
     RDKit          3D
1-Cyclohexyl-11-heneicosanone
 80 80  0  0  0  0  0  0  0  0999 V2000
    9.4549   -0.2075   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.2306   -2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -0.6402   -2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    0.5573   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    1.1315   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.0875   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.6764   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.8196    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    1.6512    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    0.8136    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.5954    2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.3538    1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -1.2778    3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -2.4235    3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -2.3179    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -1.5539    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.1357    2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.7681    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.1456    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.0502    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.6305   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -0.5160   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -0.0143   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873    0.6978   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2557    1.5650   -1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5880    0.7312   -3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081   -0.7527   -2.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130   -1.1233   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    0.6232   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576   -0.6609   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    0.1865   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114   -2.1066   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482   -1.5334   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153   -0.3149   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -1.4424   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    0.3520   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    1.3358   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696    1.4227   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    2.0573   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -0.3234    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.7402   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.1457   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.0535   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    2.7475    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    2.1675    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.2468    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.6905    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    1.2590    2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.9962    3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -0.5562    4.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.7508    4.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -3.0089    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -3.2086    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -1.8375    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -3.3598    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -1.7880    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -2.0995    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    0.3034    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.0932    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.3978    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.7322    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    1.9035    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.8352    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.7197    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.3972    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.3163    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    1.2056   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -1.1313   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683   -1.2316   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    0.7086   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    1.3448   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907   -0.0240   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1629    1.9773   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5678    2.3672   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6679    0.8984   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9777    1.0202   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1047   -1.1483   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6376   -1.2725   -3.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -1.2732   -3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -2.0678   -1.9370 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  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
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
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 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
M  END


  Mrv0541 02241215012D          

 28 28  0  0  0  0            999 V2000
   -4.6442   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  2  0  0  0  0
 17 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029802

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H52O/c1-2-3-4-5-6-10-13-19-24-27(28)25-20-14-11-8-7-9-12-16-21-26-22-17-15-18-23-26/h26H,2-25H2,1H3

> <INCHI_KEY>
YSNPNFJCFQOIAC-UHFFFAOYSA-N

> <FORMULA>
C27H52O

> <MOLECULAR_WEIGHT>
392.7012

> <EXACT_MASS>
392.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.12456889350328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclohexylhenicosan-11-one

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
10.666586661

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.81599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclohexylhenicosan-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029802
     RDKit          3D
1-Cyclohexyl-11-heneicosanone
 80 80  0  0  0  0  0  0  0  0999 V2000
    9.4549   -0.2075   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.2306   -2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -0.6402   -2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    0.5573   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    1.1315   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.0875   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.6764   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.8196    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    1.6512    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    0.8136    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.5954    2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.3538    1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -1.2778    3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -2.4235    3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -2.3179    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -1.5539    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.1357    2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.7681    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.1456    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.0502    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.6305   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -0.5160   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -0.0143   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873    0.6978   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2557    1.5650   -1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5880    0.7312   -3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081   -0.7527   -2.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130   -1.1233   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    0.6232   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576   -0.6609   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    0.1865   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114   -2.1066   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482   -1.5334   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153   -0.3149   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -1.4424   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    0.3520   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    1.3358   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696    1.4227   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    2.0573   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -0.3234    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.7402   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.1457   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.0535   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    2.7475    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    2.1675    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.2468    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.6905    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    1.2590    2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.9962    3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -0.5562    4.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.7508    4.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -3.0089    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -3.2086    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -1.8375    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -3.3598    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -1.7880    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -2.0995    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    0.3034    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.0932    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.3978    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.7322    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    1.9035    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.8352    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.7197    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.3972    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.3163    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    1.2056   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -1.1313   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683   -1.2316   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    0.7086   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    1.3448   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907   -0.0240   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1629    1.9773   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5678    2.3672   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6679    0.8984   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9777    1.0202   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1047   -1.1483   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6376   -1.2725   -3.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -1.2732   -3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -2.0678   -1.9370 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  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
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  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      -8.669  -0.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.669  -1.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.338  -2.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.009  -1.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.009  -0.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.338   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.338   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.004   2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.670   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.336   2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.002   1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.668   2.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.666   1.924   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.000   2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334   1.924   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.667   2.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.001   1.924   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.001   0.385   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.335   2.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.669   1.924   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.669   0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.335  -1.924   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.001  -2.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.667  -1.924   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.334  -2.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.000  -1.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.666  -2.694   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0029802
HETATM    1  C1  UNL     1       9.455  -0.208  -2.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.488  -1.231  -2.198  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.081  -0.640  -2.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.040   0.557  -1.228  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.656   1.131  -1.147  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.708   0.087  -0.594  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.313   0.676  -0.446  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.278   1.820   0.490  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.699   1.651   1.884  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.903   0.814   2.770  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.682  -0.595   2.568  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.011  -1.354   1.703  1.00  0.00           O  
HETATM   13  C12 UNL     1       1.860  -1.278   3.673  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.174  -2.424   3.082  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.263  -2.318   1.947  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.995  -1.554   2.119  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.797  -0.136   2.433  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.941   0.768   2.605  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.856   1.146   1.543  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.567   0.050   0.847  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.631   0.630  -0.112  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.290  -0.516  -0.802  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.403  -0.014  -1.721  1.00  0.00           C  
HETATM   24  C23 UNL     1      -7.487   0.698  -0.958  1.00  0.00           C  
HETATM   25  C24 UNL     1      -8.256   1.565  -1.965  1.00  0.00           C  
HETATM   26  C25 UNL     1      -8.588   0.731  -3.184  1.00  0.00           C  
HETATM   27  C26 UNL     1      -8.408  -0.753  -2.947  1.00  0.00           C  
HETATM   28  C27 UNL     1      -7.013  -1.123  -2.524  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.604   0.623  -1.998  1.00  0.00           H  
HETATM   30  H2  UNL     1      10.458  -0.661  -2.912  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.044   0.187  -3.680  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.511  -2.107  -2.876  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.848  -1.533  -1.185  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.815  -0.315  -3.169  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.408  -1.442  -1.778  1.00  0.00           H  
HETATM   36  H8  UNL     1       7.453   0.352  -0.212  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.742   1.336  -1.653  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.270   1.423  -2.154  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.645   2.057  -0.533  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.050  -0.323   0.359  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.612  -0.740  -1.320  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.146   1.146  -1.492  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.550  -0.053  -0.346  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.763   2.747   0.013  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.177   2.167   0.488  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.773   1.247   1.949  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.806   2.691   2.357  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.818   1.259   2.839  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.215   0.996   3.884  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.447  -0.556   4.301  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.694  -1.751   4.366  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.660  -3.009   3.933  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.967  -3.209   2.781  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.772  -1.838   1.035  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.036  -3.360   1.504  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.661  -1.788   1.249  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.551  -2.099   2.962  1.00  0.00           H  
HETATM   58  H30 UNL     1      -0.141   0.303   1.633  1.00  0.00           H  
HETATM   59  H31 UNL     1      -0.255  -0.093   3.425  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.496   0.398   3.540  1.00  0.00           H  
HETATM   61  H33 UNL     1      -1.467   1.732   3.063  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.613   1.903   1.974  1.00  0.00           H  
HETATM   63  H35 UNL     1      -2.341   1.835   0.770  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.925  -0.720   1.492  1.00  0.00           H  
HETATM   65  H37 UNL     1      -2.832  -0.397   0.097  1.00  0.00           H  
HETATM   66  H38 UNL     1      -5.276   1.316   0.423  1.00  0.00           H  
HETATM   67  H39 UNL     1      -4.067   1.206  -0.888  1.00  0.00           H  
HETATM   68  H40 UNL     1      -4.557  -1.131  -1.392  1.00  0.00           H  
HETATM   69  H41 UNL     1      -5.768  -1.232  -0.088  1.00  0.00           H  
HETATM   70  H42 UNL     1      -5.957   0.709  -2.446  1.00  0.00           H  
HETATM   71  H43 UNL     1      -7.115   1.345  -0.177  1.00  0.00           H  
HETATM   72  H44 UNL     1      -8.191  -0.024  -0.472  1.00  0.00           H  
HETATM   73  H45 UNL     1      -9.163   1.977  -1.471  1.00  0.00           H  
HETATM   74  H46 UNL     1      -7.568   2.367  -2.285  1.00  0.00           H  
HETATM   75  H47 UNL     1      -9.668   0.898  -3.411  1.00  0.00           H  
HETATM   76  H48 UNL     1      -7.978   1.020  -4.058  1.00  0.00           H  
HETATM   77  H49 UNL     1      -9.105  -1.148  -2.173  1.00  0.00           H  
HETATM   78  H50 UNL     1      -8.638  -1.272  -3.883  1.00  0.00           H  
HETATM   79  H51 UNL     1      -6.345  -1.273  -3.417  1.00  0.00           H  
HETATM   80  H52 UNL     1      -6.989  -2.068  -1.937  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   12   13
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   28   70
CONECT   24   25   71   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   79   80
END

HMDB0029802
     RDKit          3D
1-Cyclohexyl-11-heneicosanone
 80 80  0  0  0  0  0  0  0  0999 V2000
    9.4549   -0.2075   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.2306   -2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -0.6402   -2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    0.5573   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    1.1315   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.0875   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.6764   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.8196    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    1.6512    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    0.8136    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.5954    2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.3538    1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -1.2778    3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -2.4235    3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -2.3179    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -1.5539    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.1357    2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.7681    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.1456    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.0502    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.6305   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -0.5160   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -0.0143   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873    0.6978   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2557    1.5650   -1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5880    0.7312   -3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081   -0.7527   -2.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130   -1.1233   -2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    0.6232   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576   -0.6609   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    0.1865   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114   -2.1066   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482   -1.5334   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153   -0.3149   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -1.4424   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    0.3520   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    1.3358   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696    1.4227   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    2.0573   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -0.3234    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.7402   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.1457   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.0535   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    2.7475    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    2.1675    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.2468    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.6905    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    1.2590    2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.9962    3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -0.5562    4.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.7508    4.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -3.0089    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -3.2086    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -1.8375    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -3.3598    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -1.7880    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -2.0995    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    0.3034    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.0932    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.3978    3.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.7322    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    1.9035    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.8352    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.7197    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.3972    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.3163    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    1.2056   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -1.1313   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683   -1.2316   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    0.7086   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    1.3448   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1907   -0.0240   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1629    1.9773   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5678    2.3672   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6679    0.8984   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9777    1.0202   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1047   -1.1483   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6376   -1.2725   -3.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -1.2732   -3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -2.0678   -1.9370 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  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
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
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 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(11-Oxoheneicosanyl)cyclohexane	HMDB

Chemical Formula

C₂₇H₅₂O

Average Molecular Weight

392.7012

Monoisotopic Molecular Weight

392.401816286

IUPAC Name

1-cyclohexylhenicosan-11-one

Traditional Name

1-cyclohexylhenicosan-11-one

CAS Registry Number

182141-50-0

SMILES

CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1

InChI Identifier

InChI=1S/C27H52O/c1-2-3-4-5-6-10-13-19-24-27(28)25-20-14-11-8-7-9-12-16-21-26-22-17-15-18-23-26/h26H,2-25H2,1H3

InChI Key

YSNPNFJCFQOIAC-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 homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029802)

Cellular substructure

Membrane (HMDB: HMDB0029802)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029802)

Source

Endogenous

Endogenous (HMDB: HMDB0029802)

Plant

Plant (HMDB: HMDB0029802)

Exogenous

Food

Food (HMDB: HMDB0029802)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

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	6.7e-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	10.13	ALOGPS
logP	10.67	ChemAxon
logS	-7.5	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	20	ChemAxon
Refractivity	124.82 m³·mol⁻¹	ChemAxon
Polarizability	55.12 Å³	ChemAxon
Number of Rings	1	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]+	201.801	31661259
DarkChem	[M-H]-	203.016	31661259
DeepCCS	[M+H]+	207.882	30932474
DeepCCS	[M-H]-	205.332	30932474
DeepCCS	[M-2H]-	238.534	30932474
DeepCCS	[M+Na]+	214.225	30932474
AllCCS	[M+H]+	221.4	32859911
AllCCS	[M+H-H2O]+	219.3	32859911
AllCCS	[M+NH4]+	223.3	32859911
AllCCS	[M+Na]+	223.8	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	210.7	32859911
AllCCS	[M+HCOO]-	214.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Cyclohexyl-11-heneicosanone	CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1	3186.5	Standard polar	33892256
1-Cyclohexyl-11-heneicosanone	CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1	2940.1	Standard non polar	33892256
1-Cyclohexyl-11-heneicosanone	CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1	2999.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Cyclohexyl-11-heneicosanone,1TMS,isomer #1	CCCCCCCCCCC(=CCCCCCCCCCC1CCCCC1)O[Si](C)(C)C	3141.0	Semi standard non polar	33892256
1-Cyclohexyl-11-heneicosanone,1TMS,isomer #1	CCCCCCCCCCC(=CCCCCCCCCCC1CCCCC1)O[Si](C)(C)C	3014.9	Standard non polar	33892256
1-Cyclohexyl-11-heneicosanone,1TMS,isomer #2	CCCCCCCCCC=C(CCCCCCCCCCC1CCCCC1)O[Si](C)(C)C	3141.9	Semi standard non polar	33892256
1-Cyclohexyl-11-heneicosanone,1TMS,isomer #2	CCCCCCCCCC=C(CCCCCCCCCCC1CCCCC1)O[Si](C)(C)C	3014.9	Standard non polar	33892256
1-Cyclohexyl-11-heneicosanone,1TBDMS,isomer #1	CCCCCCCCCCC(=CCCCCCCCCCC1CCCCC1)O[Si](C)(C)C(C)(C)C	3407.3	Semi standard non polar	33892256
1-Cyclohexyl-11-heneicosanone,1TBDMS,isomer #1	CCCCCCCCCCC(=CCCCCCCCCCC1CCCCC1)O[Si](C)(C)C(C)(C)C	3153.3	Standard non polar	33892256
1-Cyclohexyl-11-heneicosanone,1TBDMS,isomer #2	CCCCCCCCCC=C(CCCCCCCCCCC1CCCCC1)O[Si](C)(C)C(C)(C)C	3407.6	Semi standard non polar	33892256
1-Cyclohexyl-11-heneicosanone,1TBDMS,isomer #2	CCCCCCCCCC=C(CCCCCCCCCCC1CCCCC1)O[Si](C)(C)C(C)(C)C	3153.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Cyclohexyl-11-heneicosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-106r-4593000000-49349e8cfa90c8d95a91	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Cyclohexyl-11-heneicosanone 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 - 1-Cyclohexyl-11-heneicosanone 10V, Positive-QTOF	splash10-0006-0119000000-ab0603445ea7bdae753b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 20V, Positive-QTOF	splash10-056u-3974000000-a48ee5410bf2b0ac69bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 40V, Positive-QTOF	splash10-06xx-6973000000-2f31b4b34ce7e25dee31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 10V, Negative-QTOF	splash10-0006-0009000000-b5f792aa683400c66d77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 20V, Negative-QTOF	splash10-0006-0559000000-00345c8e888b31e2a761	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 40V, Negative-QTOF	splash10-05nf-9871000000-581d6ddcda98b7c317f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 10V, Negative-QTOF	splash10-0006-0009000000-2435bb5f3a36a6a2f60a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 20V, Negative-QTOF	splash10-0006-0009000000-37e00bf0671f7ab6791d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 40V, Negative-QTOF	splash10-00ke-0559000000-1001a6d3e17e089c27fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 10V, Positive-QTOF	splash10-004l-3009000000-38814db542a7fb824667	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 20V, Positive-QTOF	splash10-054o-9116000000-15db6450990e1c0711be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Cyclohexyl-11-heneicosanone 40V, Positive-QTOF	splash10-0a4l-9000000000-4c1f9164d462fa08c3fc	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

FDB001010

KNApSAcK ID

C00055298

Chemspider ID

30776791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129882177

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811431

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 1-Cyclohexyl-11-heneicosanone (HMDB0029802)

MOL for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

3D MOL for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

3D SDF for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

3D-SDF for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

PDB for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

3D PDB for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

SMILES for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

INCHI for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

Structure for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

3D Structure for HMDB0029802 (1-Cyclohexyl-11-heneicosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra