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Showing metabocard for Isopropylcyclohexane (HMDB0038191)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:28:20 UTC
Update Date2022-03-07 02:55:39 UTC
HMDB IDHMDB0038191
Secondary Accession Numbers
  • HMDB38191
Metabolite Identification
Common NameIsopropylcyclohexane
DescriptionIsopropylcyclohexane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Thus, isopropylcyclohexane is considered to be a hydrocarbon. Isopropylcyclohexane has been detected, but not quantified in, fruits and papayas (Carica papaya). This could make isopropylcyclohexane a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isopropylcyclohexane.
Structure
Data?1563863154
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038191 (Isopropylcyclohexane)


  Mrv0541 05061310172D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038191 (Isopropylcyclohexane)

HMDB0038191
     RDKit          3D
Isopropylcyclohexane
 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.8958   -0.5645   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.1624    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    1.1789    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.0161    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.0609   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    0.9479   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0532    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -1.3589   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -1.2926    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -1.1599   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -1.2229   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    0.2844   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326   -0.9111    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.7366   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    1.7628    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    1.0139    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.4180    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.1534   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.0810    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    0.6619   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.9279   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    0.2540    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -0.2087   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.6612   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -2.1208    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -2.1133    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.6683    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0038191 (Isopropylcyclohexane)


  Mrv0541 05061310172D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038191

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
GWESVXSMPKAFAS-UHFFFAOYSA-N

> <FORMULA>
C9H18

> <MOLECULAR_WEIGHT>
126.2392

> <EXACT_MASS>
126.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.87877324539413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-ylcyclohexane

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
3.6860188476666664

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.3042

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0038191 (Isopropylcyclohexane)

HMDB0038191
     RDKit          3D
Isopropylcyclohexane
 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.8958   -0.5645   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.1624    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    1.1789    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.0161    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.0609   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    0.9479   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0532    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -1.3589   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -1.2926    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -1.1599   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -1.2229   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    0.2844   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326   -0.9111    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.7366   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    1.7628    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    1.0139    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.4180    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.1534   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.0810    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    0.6619   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.9279   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    0.2540    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -0.2087   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.6612   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -2.1208    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -2.1133    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.6683    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0038191 (Isopropylcyclohexane)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    9                                                  
CONECT    9    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0038191 (Isopropylcyclohexane)

COMPND    HMDB0038191
HETATM    1  C1  UNL     1      -1.896  -0.565  -1.189  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.683  -0.162   0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.363   1.179   0.437  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.194   0.016   0.565  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.348   1.061  -0.308  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.758   0.948  -0.740  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.578  -0.053   0.016  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.826  -1.359  -0.037  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.491  -1.293   0.614  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.849  -1.160  -1.215  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.114  -1.223  -1.597  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.030   0.284  -1.869  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.133  -0.911   0.917  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.419   1.737  -0.529  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.860   1.763   1.222  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.440   1.014   0.727  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.218   0.418   1.624  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.287   1.153  -1.240  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.224   2.081   0.168  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.834   0.662  -1.831  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.316   1.928  -0.688  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.852   0.254   1.029  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.522  -0.209  -0.585  1.00  0.00           H  
HETATM   24  H15 UNL     1       1.760  -1.661  -1.112  1.00  0.00           H  
HETATM   25  H16 UNL     1       2.478  -2.121   0.451  1.00  0.00           H  
HETATM   26  H17 UNL     1      -0.138  -2.113   0.155  1.00  0.00           H  
HETATM   27  H18 UNL     1       0.637  -1.668   1.672  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    9   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   26   27
END
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SMILES for HMDB0038191 (Isopropylcyclohexane)

CC(C)C1CCCCC1
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INCHI for HMDB0038191 (Isopropylcyclohexane)

InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1-Methylethyl)-cyclohexaneHMDB
(1-Methylethyl)cyclohexane, 9ciHMDB
2-CyclohexylpropaneHMDB
Cyclohexane, isopropyl- (8ci)HMDB
HexahydrocumeneHMDB
iso-PropylcyclohexaneHMDB
Isopropyl-cyclohexaneHMDB
NormanthaneHMDB
(1-Methylethyl)cyclohexaneMeSH, HMDB
IsopropylcyclohexaneMeSH
Chemical FormulaC9H18
Average Molecular Weight126.2392
Monoisotopic Molecular Weight126.140850576
IUPAC Namepropan-2-ylcyclohexane
Traditional Nameisopropylcyclohexane
CAS Registry Number696-29-7
SMILES
CC(C)C1CCCCC1
InChI Identifier
InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChI KeyGWESVXSMPKAFAS-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).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-89.8 °CNot Available
Boiling Point154.00 to 155.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.95 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.246 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0025 g/LALOGPS
logP4.5ALOGPS
logP3.69ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.3 m³·mol⁻¹ChemAxon
Polarizability16.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.72231661259
DarkChem[M-H]-122.43231661259
DeepCCS[M+H]+136.30630932474
DeepCCS[M-H]-134.0230932474
DeepCCS[M-2H]-170.04930932474
DeepCCS[M+Na]+145.15330932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+131.932859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-134.532859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-139.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsopropylcyclohexaneCC(C)C1CCCCC1999.2Standard polar33892256
IsopropylcyclohexaneCC(C)C1CCCCC1936.6Standard non polar33892256
IsopropylcyclohexaneCC(C)C1CCCCC1928.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017430
KNApSAcK IDC00010859
Chemspider ID12239
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12763
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1252861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sprengnether MM, Demerjian KL, Dransfield TJ, Clarke JS, Anderson JG, Donahue NM: Rate constants of nine C6-C9 alkanes with OH from 230 to 379 K: chemical tracers for [OH]. J Phys Chem A. 2009 Apr 30;113(17):5030-8. doi: 10.1021/jp810412m. [PubMed:19334733 ]
  2. Kashida H, Sekiguchi K, Higashiyama N, Kato T, Asanuma H: Cyclohexyl "base pairs" stabilize duplexes and intensify pyrene fluorescence by shielding it from natural base pairs. Org Biomol Chem. 2011 Dec 21;9(24):8313-20. doi: 10.1039/c1ob06325a. Epub 2011 Nov 8. [PubMed:22068299 ]
  3. Nemkevich A, Burgi HB, Spackman MA, Corry B: Molecular dynamics simulations of structure and dynamics of organic molecular crystals. Phys Chem Chem Phys. 2010 Dec 7;12(45):14916-29. doi: 10.1039/c0cp01409e. Epub 2010 Oct 14. [PubMed:20944862 ]
  4. Henningsen GM, Salomon RA, Yu KO, Lopez I, Roberts J, Serve MP: Metabolism of nephrotoxic isopropylcyclohexane in male Fischer 344 rats. J Toxicol Environ Health. 1988;24(1):19-25. [PubMed:3373563 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .