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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:28:47 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036345

Secondary Accession Numbers

HMDB36345

Metabolite Identification

Common Name

3-Cyclohexyldodecane

Description

3-Cyclohexyldodecane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). 3-Cyclohexyldodecane has been detected, but not quantified in, alcoholic beverages. This could make 3-cyclohexyldodecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Cyclohexyldodecane.

Structure

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

HMDB0036345
     RDKit          3D
3-Cyclohexyldodecane
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.2934    1.2872   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.8090   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    0.3718    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.1236    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -1.2966   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.7788    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -0.7422   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.3807   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.3045   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -0.6551   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -1.0654    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -2.2785    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.3384   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.0169   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    0.7516   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1746    2.1670    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    2.3887    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.7743   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    0.4411   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    1.7028    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    2.0632   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.6795   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    0.0175   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    1.2692    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -0.4596    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.6861    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.4989    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -1.0801   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.1131    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -2.1063    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -2.6848   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.4734   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.1205    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.7491    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -2.2346   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    0.0045   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.6219    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.6039   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -1.2733    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.2697    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -2.0974    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.8558    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -2.9794    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.1869   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -1.0785   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    0.2061   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7893    0.2297    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.8251   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    2.4617    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    2.8705   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    3.4888    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.0840    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    1.9450   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    2.3744   -1.7036 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
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
M  END


  Mrv0541 05061309052D          

 18 18  0  0  0  0            999 V2000
    2.8997    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    6.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    6.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    6.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    5.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0242    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    5.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371    3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2408    4.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353    4.4021    0.0000 C   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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036345

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(CC)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3

> <INCHI_KEY>
ZDMYCNLANBQLOI-UHFFFAOYSA-N

> <FORMULA>
C18H36

> <MOLECULAR_WEIGHT>
252.4784

> <EXACT_MASS>
252.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39829347292772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecan-3-ylcyclohexane

> <ALOGPS_LOGP>
8.42

> <JCHEM_LOGP>
7.687136832666665

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
82.71319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecan-3-ylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036345
     RDKit          3D
3-Cyclohexyldodecane
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.2934    1.2872   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.8090   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    0.3718    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.1236    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -1.2966   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.7788    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -0.7422   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.3807   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.3045   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -0.6551   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -1.0654    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -2.2785    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.3384   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.0169   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    0.7516   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1746    2.1670    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    2.3887    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.7743   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    0.4411   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    1.7028    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    2.0632   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.6795   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    0.0175   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    1.2692    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -0.4596    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.6861    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.4989    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -1.0801   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.1131    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -2.1063    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -2.6848   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.4734   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.1205    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.7491    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -2.2346   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    0.0045   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.6219    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.6039   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -1.2733    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.2697    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -2.0974    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.8558    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -2.9794    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.1869   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -1.0785   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    0.2061   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7893    0.2297    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.8251   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    2.4617    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    2.8705   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    3.4888    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.0840    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    1.9450   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    2.3744   -1.7036 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
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
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  3 24  1  0
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  4 26  1  0
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  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  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       5.413  11.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.099  11.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.892  11.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.619  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.482  11.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.591  10.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.071  10.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.181   9.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.579   6.082   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.660   9.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.948   7.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.099   5.655   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.770   8.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.839   8.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.989   6.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.249   9.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.359   8.217   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   17                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10   12   13                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   18                                                       
CONECT   17    4   14   18                                                  
CONECT   18   15   16   17                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0036345
HETATM    1  C1  UNL     1       7.293   1.287  -0.773  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.838   0.809  -0.786  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.543   0.372   0.624  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.136  -0.124   0.779  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.872  -1.297  -0.102  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.471  -1.779   0.078  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.436  -0.742  -0.257  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.050  -1.381  -0.030  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.938  -0.305  -0.379  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.379  -0.655  -0.294  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.922  -1.065   1.016  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.341  -2.279   1.639  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.248   0.338  -1.046  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.693   0.017  -1.007  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.559   0.752  -0.067  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.175   2.167   0.220  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.683   2.389   0.348  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.923   1.774  -0.788  1.00  0.00           C  
HETATM   19  H1  UNL     1       7.965   0.441  -1.050  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.529   1.703   0.211  1.00  0.00           H  
HETATM   21  H3  UNL     1       7.461   2.063  -1.560  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.226   1.680  -1.090  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.692   0.017  -1.535  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.670   1.269   1.280  1.00  0.00           H  
HETATM   25  H7  UNL     1       6.213  -0.460   0.947  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.383   0.686   0.665  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.043  -0.499   1.839  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.043  -1.080  -1.196  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.579  -2.113   0.164  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.356  -2.106   1.138  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.255  -2.685  -0.537  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.483  -0.473  -1.318  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.457   0.121   0.430  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.001  -1.749   1.006  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.113  -2.235  -0.716  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.679   0.004  -1.435  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.686   0.622   0.217  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.465  -1.604  -0.946  1.00  0.00           H  
HETATM   39  H21 UNL     1      -4.017  -1.273   0.871  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.871  -0.270   1.798  1.00  0.00           H  
HETATM   41  H23 UNL     1      -1.693  -2.097   2.525  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.212  -2.856   2.117  1.00  0.00           H  
HETATM   43  H25 UNL     1      -1.961  -2.979   0.898  1.00  0.00           H  
HETATM   44  H26 UNL     1      -2.933   0.187  -2.133  1.00  0.00           H  
HETATM   45  H27 UNL     1      -4.827  -1.079  -0.899  1.00  0.00           H  
HETATM   46  H28 UNL     1      -5.143   0.206  -2.050  1.00  0.00           H  
HETATM   47  H29 UNL     1      -5.789   0.230   0.903  1.00  0.00           H  
HETATM   48  H30 UNL     1      -6.600   0.825  -0.524  1.00  0.00           H  
HETATM   49  H31 UNL     1      -5.638   2.462   1.185  1.00  0.00           H  
HETATM   50  H32 UNL     1      -5.598   2.870  -0.550  1.00  0.00           H  
HETATM   51  H33 UNL     1      -3.529   3.489   0.303  1.00  0.00           H  
HETATM   52  H34 UNL     1      -3.314   2.084   1.350  1.00  0.00           H  
HETATM   53  H35 UNL     1      -1.857   1.945  -0.652  1.00  0.00           H  
HETATM   54  H36 UNL     1      -3.209   2.374  -1.704  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   13   38
CONECT   11   12   39   40
CONECT   12   41   42   43
CONECT   13   14   18   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   53   54
END

HMDB0036345
     RDKit          3D
3-Cyclohexyldodecane
 54 54  0  0  0  0  0  0  0  0999 V2000
    7.2934    1.2872   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    0.8090   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    0.3718    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.1236    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -1.2966   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.7788    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -0.7422   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.3807   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.3045   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -0.6551   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -1.0654    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -2.2785    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.3384   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.0169   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    0.7516   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1746    2.1670    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    2.3887    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.7743   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    0.4411   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    1.7028    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611    2.0632   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.6795   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    0.0175   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    1.2692    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -0.4596    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.6861    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.4989    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -1.0801   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.1131    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -2.1063    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -2.6848   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.4734   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.1205    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.7491    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -2.2346   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    0.0045   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.6219    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.6039   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -1.2733    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.2697    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -2.0974    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.8558    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -2.9794    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.1869   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -1.0785   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    0.2061   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7893    0.2297    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.8251   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    2.4617    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    2.8705   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    3.4888    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    2.0840    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    1.9450   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    2.3744   -1.7036 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
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1-Ethyldecyl)cyclohexane	HMDB
(1-Ethyldecyl)cyclohexane, 9ci	HMDB
9-Cyclohexyl-eicosane	HMDB
9-Cyclohexyleicosane	HMDB
Cyclohexane, 1-ethyldecyl	HMDB

Chemical Formula

C₁₈H₃₆

Average Molecular Weight

252.4784

Monoisotopic Molecular Weight

252.281701152

IUPAC Name

dodecan-3-ylcyclohexane

Traditional Name

dodecan-3-ylcyclohexane

CAS Registry Number

13151-83-2

SMILES

CCCCCCCCCC(CC)C1CCCCC1

InChI Identifier

InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3

InChI Key

ZDMYCNLANBQLOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Cycloalkanes

Direct Parent

Cycloalkanes

Alternative Parents

Not Available

Substituents

Cycloalkane
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036345)
Cell membrane (HMDB: HMDB0036345)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036345)

Source

Exogenous

Exogenous (HMDB: HMDB0036345)

Food

Food (HMDB: HMDB0036345)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036345)

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	0.00016 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	8.42	ALOGPS
logP	7.69	ChemAxon
logS	-7.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	82.71 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.074	31661259
DarkChem	[M-H]-	162.302	31661259
DeepCCS	[M+H]+	170.821	30932474
DeepCCS	[M-H]-	167.418	30932474
DeepCCS	[M-2H]-	204.181	30932474
DeepCCS	[M+Na]+	179.861	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.5	32859911
AllCCS	[M+NH4]+	176.8	32859911
AllCCS	[M+Na]+	177.7	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	177.8	32859911
AllCCS	[M+HCOO]-	179.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.46 minutes	32390414
Predicted by Siyang on May 30, 2022	29.5017 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3371.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1038.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	379.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	640.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	663.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1291.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1289.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	206.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2623.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	790.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2308.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	967.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	711.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	982.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	780.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Cyclohexyldodecane	CCCCCCCCCC(CC)C1CCCCC1	1877.0	Standard polar	33892256
3-Cyclohexyldodecane	CCCCCCCCCC(CC)C1CCCCC1	1809.7	Standard non polar	33892256
3-Cyclohexyldodecane	CCCCCCCCCC(CC)C1CCCCC1	1817.2	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 - 3-Cyclohexyldodecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9860000000-3f1af42b75ecde8b0c29	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Cyclohexyldodecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Cyclohexyldodecane 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 - 3-Cyclohexyldodecane 10V, Positive-QTOF	splash10-0udi-1290000000-e04b990eafb2fb4c693f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 20V, Positive-QTOF	splash10-0wn9-4960000000-be18bd267e3b1ca6202e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 40V, Positive-QTOF	splash10-0a4u-9740000000-cc6834fe206c5464d538	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 10V, Negative-QTOF	splash10-0udi-0090000000-98208fa1667ec3c0691b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 20V, Negative-QTOF	splash10-0udi-0090000000-0da8849e83b2dfc2cd3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 40V, Negative-QTOF	splash10-0kni-5970000000-d09cd9e222a2b0c00efd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 10V, Negative-QTOF	splash10-0udi-0090000000-354ad1ce60bad6e04b09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 20V, Negative-QTOF	splash10-0udi-0090000000-354ad1ce60bad6e04b09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 40V, Negative-QTOF	splash10-0uk9-1960000000-e8363c4501c0d762d815	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 10V, Positive-QTOF	splash10-0udi-5090000000-1a2ac86df6ec9c1b4bfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 20V, Positive-QTOF	splash10-0a4l-9110000000-8def87e5322691ce9f19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 40V, Positive-QTOF	splash10-000x-9000000000-5d8e0ba4aebaa83ddd4b	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

FDB015216

KNApSAcK ID

C00055388

Chemspider ID

457322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

524423

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1854741

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 3-Cyclohexyldodecane (HMDB0036345)

MOL for HMDB0036345 (3-Cyclohexyldodecane)

3D MOL for HMDB0036345 (3-Cyclohexyldodecane)

3D SDF for HMDB0036345 (3-Cyclohexyldodecane)

3D-SDF for HMDB0036345 (3-Cyclohexyldodecane)

PDB for HMDB0036345 (3-Cyclohexyldodecane)

3D PDB for HMDB0036345 (3-Cyclohexyldodecane)

SMILES for HMDB0036345 (3-Cyclohexyldodecane)

INCHI for HMDB0036345 (3-Cyclohexyldodecane)

Structure for HMDB0036345 (3-Cyclohexyldodecane)

3D Structure for HMDB0036345 (3-Cyclohexyldodecane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra