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Showing metabocard for Isoterpinolene (HMDB0061938)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-11 02:09:44 UTC
Update Date2021-09-14 15:25:44 UTC
HMDB IDHMDB0061938
Secondary Accession Numbers
  • HMDB61938
Metabolite Identification
Common NameIsoterpinolene
DescriptionIsoterpinolene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061938 (Isoterpinolene)

  Mrv0541 02241221062D          

 10 10  0  0  0  0            999 V2000
    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.0000    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
    0.0000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061938 (Isoterpinolene)

HMDB0061938
     RDKit          3D
Isoterpinolene
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.4610    1.2289    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -0.0237   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -1.0468   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.2650    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.4976    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -1.5120   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -0.2436    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.5406   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.5583    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.7390    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    1.4379    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    2.0991   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    1.0823   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.6599   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.3481   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.9590   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.4138   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -2.4425   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -0.4584    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.4801   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.6092   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.1665   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    1.5213    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.0007    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.6372    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.7707    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0061938 (Isoterpinolene)

  Mrv0541 02241221062D          

 10 10  0  0  0  0            999 V2000
    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.0000    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
    0.0000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061938

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(C=C1)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3

> <INCHI_KEY>
CIPXOBMYVWRNLL-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.580748750627254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-6-(propan-2-ylidene)cyclohex-1-ene

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.1618789813333334

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.5528

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-6-(propan-2-ylidene)cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061938 (Isoterpinolene)

HMDB0061938
     RDKit          3D
Isoterpinolene
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.4610    1.2289    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -0.0237   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -1.0468   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.2650    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.4976    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -1.5120   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -0.2436    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.5406   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.5583    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.7390    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    1.4379    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    2.0991   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    1.0823   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.6599   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.3481   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.9590   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.4138   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -2.4425   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -0.4584    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.4801   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.6092   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.1665   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    1.5213    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.0007    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.6372    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.7707    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0061938 (Isoterpinolene)

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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2    9   10                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2                                                       
CONECT    9    1                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0061938 (Isoterpinolene)

COMPND    HMDB0061938
HETATM    1  C1  UNL     1      -2.461   1.229   0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.736  -0.024  -0.228  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.369  -1.047  -1.127  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.547  -0.265   0.289  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.163  -1.498   0.007  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.483  -1.512  -0.008  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.195  -0.244   0.268  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.228   0.541  -1.029  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.536   0.558   1.363  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.070   0.739   1.170  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.347   1.438   1.156  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.078   2.099  -0.498  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.535   1.082  -0.168  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.285  -0.660  -1.568  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.673  -1.348  -1.933  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.579  -1.959  -0.527  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.379  -2.414  -0.193  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.038  -2.443  -0.220  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.250  -0.458   0.535  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.260   0.480  -1.563  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.486   1.609  -0.818  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.022   0.167  -1.706  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.076   1.521   1.475  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.706  -0.001   2.306  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.435   0.637   2.169  1.00  0.00           H  
HETATM   26  H16 UNL     1      -0.090   1.771   0.792  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    4
CONECT    3   14   15   16
CONECT    4    5   10
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   25   26
END
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SMILES for HMDB0061938 (Isoterpinolene)

CC1CCC(C=C1)=C(C)C
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INCHI for HMDB0061938 (Isoterpinolene)

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name3-methyl-6-(propan-2-ylidene)cyclohex-1-ene
Traditional Name3-methyl-6-(propan-2-ylidene)cyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CC1CCC(C=C1)=C(C)C
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3
InChI KeyCIPXOBMYVWRNLL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003863
KNApSAcK IDNot Available
Chemspider ID92519
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102443
PDB IDNot Available
ChEBI ID88840
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References