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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:18 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0030997

Secondary Accession Numbers

HMDB30997

Metabolite Identification

Common Name

Cyclohexaneundecanoic acid

Description

Cyclohexaneundecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on Cyclohexaneundecanoic acid.

Structure

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

HMDB0030997
     RDKit          3D
Cyclohexaneundecanoic acid
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.8836   -2.3511   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -1.4065   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -1.3564   -2.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026   -0.3609   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.6459    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.4370    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.0941    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    1.1328    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    1.2585    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.0144    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.1296    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    1.1875    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    1.3590   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    0.0893   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    0.3930   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -0.7468   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -0.8372   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -1.2965    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -0.3900    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509   -1.3508   -2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -0.3659   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    0.6609   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424   -0.6977    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.6295    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    1.4303    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.4508   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -0.9118    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.1135    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.9883    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    2.1272    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    1.6095    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.0327    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.8803    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2447    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.3586   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -0.8807    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.0774    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    2.1710    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.1973    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    1.6338   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -0.6726   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    0.5726   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    1.2873   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3992   -0.4911   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -1.7187   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.1809    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221   -1.5925   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -1.3284    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876   -2.3361    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.4814    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -0.9483    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
M  END


  Mrv0541 05061305392D          

 19 19  0  0  0  0            999 V2000
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030997

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCCCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)

> <INCHI_KEY>
WFTPSUGFEZHCGU-UHFFFAOYSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.4348

> <EXACT_MASS>
268.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02346521737057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-cyclohexylundecanoic acid

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
6.079875971333335

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.82999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ω-cyclohexylundecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030997
     RDKit          3D
Cyclohexaneundecanoic acid
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.8836   -2.3511   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -1.4065   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -1.3564   -2.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026   -0.3609   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.6459    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.4370    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.0941    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    1.1328    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    1.2585    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.0144    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.1296    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    1.1875    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    1.3590   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    0.0893   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    0.3930   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -0.7468   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -0.8372   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -1.2965    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -0.3900    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509   -1.3508   -2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -0.3659   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    0.6609   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424   -0.6977    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.6295    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    1.4303    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.4508   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -0.9118    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.1135    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.9883    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    2.1272    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    1.6095    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.0327    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.8803    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2447    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.3586   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -0.8807    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.0774    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    2.1710    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.1973    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    1.6338   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -0.6726   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    0.5726   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    1.2873   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3992   -0.4911   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -1.7187   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.1809    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221   -1.5925   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -1.3284    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876   -2.3361    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.4814    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -0.9483    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  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      18.672  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4   11                                                       
CONECT    7    9   10                                                       
CONECT    8    5   12                                                       
CONECT    9    7   13                                                       
CONECT   10    7   14                                                       
CONECT   11    6   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   16                                                       
CONECT   14   10   16                                                       
CONECT   15   11   17                                                       
CONECT   16   12   13   14                                                  
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0030997
HETATM    1  O1  UNL     1       6.884  -2.351  -0.882  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.664  -1.406  -1.666  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.343  -1.356  -2.883  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.703  -0.361  -1.313  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.108  -0.646   0.048  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.112   0.437   0.416  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.554   0.094   1.784  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.564   1.133   2.195  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.391   1.258   1.248  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.616  -0.014   1.128  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.546   0.130   0.176  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.492   1.188   0.638  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.675   1.359  -0.287  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.490   0.089  -0.417  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.633   0.393  -1.361  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.632  -0.747  -1.427  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.237  -0.837  -0.018  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.132  -1.296   0.887  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.950  -0.390   0.921  1.00  0.00           C  
HETATM   20  H1  UNL     1       8.351  -1.351  -2.948  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.876  -0.366  -2.067  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.155   0.661  -1.250  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.942  -0.698   0.776  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.597  -1.629   0.085  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.572   1.430   0.465  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.312   0.451  -0.341  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.107  -0.912   1.726  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.381   0.114   2.532  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.203   0.988   3.220  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.088   2.127   2.164  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.692   1.609   0.260  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.727   2.033   1.709  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.261  -0.880   0.866  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.161  -0.245   2.130  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.123   0.359  -0.814  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.051  -0.881   0.160  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.834   1.077   1.663  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.942   2.171   0.574  1.00  0.00           H  
HETATM   39  H20 UNL     1      -3.282   2.197   0.110  1.00  0.00           H  
HETATM   40  H21 UNL     1      -2.303   1.634  -1.289  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.854  -0.673  -0.908  1.00  0.00           H  
HETATM   42  H23 UNL     1      -4.184   0.573  -2.360  1.00  0.00           H  
HETATM   43  H24 UNL     1      -5.191   1.287  -1.026  1.00  0.00           H  
HETATM   44  H25 UNL     1      -6.399  -0.491  -2.158  1.00  0.00           H  
HETATM   45  H26 UNL     1      -5.111  -1.719  -1.666  1.00  0.00           H  
HETATM   46  H27 UNL     1      -6.598   0.181   0.220  1.00  0.00           H  
HETATM   47  H28 UNL     1      -7.022  -1.593  -0.039  1.00  0.00           H  
HETATM   48  H29 UNL     1      -5.552  -1.328   1.935  1.00  0.00           H  
HETATM   49  H30 UNL     1      -4.888  -2.336   0.635  1.00  0.00           H  
HETATM   50  H31 UNL     1      -4.132   0.481   1.610  1.00  0.00           H  
HETATM   51  H32 UNL     1      -3.108  -0.948   1.394  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   19   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   50   51
END

HMDB0030997
     RDKit          3D
Cyclohexaneundecanoic acid
 51 51  0  0  0  0  0  0  0  0999 V2000
    6.8836   -2.3511   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -1.4065   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -1.3564   -2.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026   -0.3609   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.6459    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.4370    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.0941    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    1.1328    2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    1.2585    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.0144    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.1296    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    1.1875    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    1.3590   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    0.0893   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    0.3930   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -0.7468   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -0.8372   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -1.2965    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -0.3900    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509   -1.3508   -2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -0.3659   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    0.6609   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9424   -0.6977    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.6295    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    1.4303    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.4508   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -0.9118    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.1135    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.9883    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    2.1272    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    1.6095    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.0327    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.8803    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2447    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.3586   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -0.8807    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.0774    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    2.1710    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.1973    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    1.6338   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -0.6726   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    0.5726   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    1.2873   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3992   -0.4911   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -1.7187   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.1809    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221   -1.5925   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -1.3284    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876   -2.3361    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.4814    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -0.9483    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclohexaneundecanoate	Generator
Omega-cyclohexylundecanoic acid	MeSH
11-Cyclohexylundecanoic acid	HMDB
Cyclohexylundecanoic acid	HMDB
Cyclohexaneundecanoic acid	KEGG
11-Cyclohexylundecanoate	Generator

Chemical Formula

C₁₇H₃₂O₂

Average Molecular Weight

268.4348

Monoisotopic Molecular Weight

268.240230268

IUPAC Name

11-cyclohexylundecanoic acid

Traditional Name

ω-cyclohexylundecanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCC1CCCCC1

InChI Identifier

InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)

InChI Key

WFTPSUGFEZHCGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Carbocyclic fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:29736 )
Carbocyclic fatty acids (LMFA01140007 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	55.4 - 56.6 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.029 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	0.00017 g/L	ALOGPS
logP	7.3	ALOGPS
logP	6.08	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	79.83 m³·mol⁻¹	ChemAxon
Polarizability	35.02 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]+	167.332	31661259
DarkChem	[M-H]-	164.431	31661259
DeepCCS	[M+H]+	167.83	30932474
DeepCCS	[M-H]-	165.472	30932474
DeepCCS	[M-2H]-	200.461	30932474
DeepCCS	[M+Na]+	175.107	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.7	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	176.5	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	178.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexaneundecanoic acid	OC(=O)CCCCCCCCCCC1CCCCC1	2982.0	Standard polar	33892256
Cyclohexaneundecanoic acid	OC(=O)CCCCCCCCCCC1CCCCC1	2054.6	Standard non polar	33892256
Cyclohexaneundecanoic acid	OC(=O)CCCCCCCCCCC1CCCCC1	2153.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexaneundecanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCCCCCC1CCCCC1	2266.4	Semi standard non polar	33892256
Cyclohexaneundecanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCC1CCCCC1	2516.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexaneundecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-6920000000-0a90ee737e6f6ed04b7f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexaneundecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00gi-9740000000-b3f11988f81d4232db49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexaneundecanoic acid 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 - Cyclohexaneundecanoic acid 10V, Positive-QTOF	splash10-0udi-0090000000-a781255fdf48124a2ca0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 20V, Positive-QTOF	splash10-107j-5690000000-f6049e66f75536e40535	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 40V, Positive-QTOF	splash10-06uv-7920000000-06e0999ef4e7a02dd360	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 10V, Negative-QTOF	splash10-014i-0090000000-160cafd6bb10272fb0b9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 20V, Negative-QTOF	splash10-01ba-1090000000-3193e5c508d276cdd148	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 40V, Negative-QTOF	splash10-0a4l-9330000000-888ab17af29346972dc6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 10V, Positive-QTOF	splash10-0uyi-2190000000-b89119b0b8ec2214a690	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 20V, Positive-QTOF	splash10-0kuv-9530000000-4542f83e762a9b1204d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 40V, Positive-QTOF	splash10-0532-9100000000-915adb9e18a67d0bc3ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 10V, Negative-QTOF	splash10-014i-0090000000-2e0b01048ab8e615cf32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 20V, Negative-QTOF	splash10-014j-0090000000-9736737fa63391f1a755	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexaneundecanoic acid 40V, Negative-QTOF	splash10-0007-5940000000-07ba8c42dd18aa0874b7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824121

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cyclohexaneundecanoic acid (HMDB0030997)

MOL for HMDB0030997 (Cyclohexaneundecanoic acid)

3D MOL for HMDB0030997 (Cyclohexaneundecanoic acid)

3D SDF for HMDB0030997 (Cyclohexaneundecanoic acid)

3D-SDF for HMDB0030997 (Cyclohexaneundecanoic acid)

PDB for HMDB0030997 (Cyclohexaneundecanoic acid)

3D PDB for HMDB0030997 (Cyclohexaneundecanoic acid)

SMILES for HMDB0030997 (Cyclohexaneundecanoic acid)

INCHI for HMDB0030997 (Cyclohexaneundecanoic acid)

Structure for HMDB0030997 (Cyclohexaneundecanoic acid)

3D Structure for HMDB0030997 (Cyclohexaneundecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra