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Showing metabocard for 5-Isosylveterpinolene (HMDB0033200)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:44 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033200
Secondary Accession Numbers
  • HMDB33200
Metabolite Identification
Common Name5-Isosylveterpinolene
Description5-Isosylveterpinolene belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on 5-Isosylveterpinolene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033200 (5-Isosylveterpinolene)

  Mrv0541 02241212472D          

 10 10  0  0  0  0            999 V2000
   -0.9134    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033200 (5-Isosylveterpinolene)

HMDB0033200
     RDKit          3D
5-Isosylveterpinolene
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4874    1.9198    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    0.7017   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.4815    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -1.6762   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -1.6307    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -0.3043   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.0419    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.1173    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.2843   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.7909   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    2.2170    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.7322   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.7339    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.5972    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.6086   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.7664   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -1.8964    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -2.4504   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   -0.6902    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -1.7995    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.6965   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    1.9845    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.7284   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.1356   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.7957   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    0.7331   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 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 HMDB0033200 (5-Isosylveterpinolene)

  Mrv0541 02241212472D          

 10 10  0  0  0  0            999 V2000
   -0.9134    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033200

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=C1CCC=C(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5H,4,6-7H2,1-3H3

> <INCHI_KEY>
WPOQYXKDKVBMSB-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.63745838669245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-5-(propan-2-ylidene)cyclohex-1-ene

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.118221156666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.286199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-5-(propan-2-ylidene)cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033200 (5-Isosylveterpinolene)

HMDB0033200
     RDKit          3D
5-Isosylveterpinolene
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4874    1.9198    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    0.7017   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.4815    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -1.6762   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -1.6307    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -0.3043   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.0419    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.1173    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.2843   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.7909   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    2.2170    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.7322   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.7339    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.5972    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.6086   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.7664   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -1.8964    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -2.4504   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   -0.6902    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -1.7995    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.6965   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    1.9845    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.7284   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.1356   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.7957   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    0.7331   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 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 HMDB0033200 (5-Isosylveterpinolene)

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      -1.705   3.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.039   2.475   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.039   0.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.705   0.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.371   0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.371   2.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.705   4.785   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.962   0.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.296   0.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.962  -1.375   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0033200 (5-Isosylveterpinolene)

COMPND    HMDB0033200
HETATM    1  C1  UNL     1       2.487   1.920   0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.738   0.702  -0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.325  -0.481   0.003  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.531  -1.676  -0.416  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.146  -1.631   0.198  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.484  -0.304  -0.028  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.747  -0.042   0.225  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.611  -1.117   0.769  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.355   1.284  -0.008  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.361   0.791  -0.573  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.125   2.217   1.345  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.231   2.732  -0.382  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.587   1.734   0.382  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.323  -0.597   0.352  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.018  -2.609  -0.060  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.450  -1.766  -1.516  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.166  -1.896   1.262  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.434  -2.450  -0.315  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.507  -0.690   1.262  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.053  -1.799   1.453  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.998  -1.697  -0.116  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.204   1.984   0.836  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.963   1.728  -0.970  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.441   1.136  -0.171  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.041   1.796  -0.317  1.00  0.00           H  
HETATM   26  H16 UNL     1       0.351   0.733  -1.698  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    7   10
CONECT    7    8    9
CONECT    8   19   20   21
CONECT    9   22   23   24
CONECT   10   25   26
END
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SMILES for HMDB0033200 (5-Isosylveterpinolene)

CC(C)=C1CCC=C(C)C1
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INCHI for HMDB0033200 (5-Isosylveterpinolene)

InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5H,4,6-7H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methyl-5-(1-methylethylidene)cyclohexeneHMDB
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name1-methyl-5-(propan-2-ylidene)cyclohex-1-ene
Traditional Name1-methyl-5-(propan-2-ylidene)cyclohex-1-ene
CAS Registry Number25946-29-6
SMILES
CC(C)=C1CCC=C(C)C1
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5H,4,6-7H2,1-3H3
InChI KeyWPOQYXKDKVBMSB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • 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 roleIndustrial application
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 Locations
  • Extracellular
  • 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 IDFDB011212
KNApSAcK IDNot Available
Chemspider ID9215932
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11040762
PDB IDNot Available
ChEBI IDNot Available
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
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
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