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Showing metabocard for (+)-4-Carene (HMDB0059726)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-25 18:03:56 UTC
Update Date2021-09-14 15:39:06 UTC
HMDB IDHMDB0059726
Secondary Accession Numbers
  • HMDB59726
Metabolite Identification
Common Name(+)-4-Carene
Description(+)-4-Carene belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-4-Carene is possibly neutral.
Structure
Data?1563865966
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059726 ((+)-4-Carene)

  Mrv0541 02241223362D          

 10 11  0  0  0  0            999 V2000
   -0.3583    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059726 ((+)-4-Carene)

HMDB0059726
     RDKit          3D
(+)-4-Carene
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.0259    0.6512   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    0.2323    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -1.2276    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.7236    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -0.7135    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.2531   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.1101   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1066    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431   -0.9810   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    1.0198    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.5768   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.7329   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.0634   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.4598    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.8841   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -2.7663    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -0.2746    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -0.2159   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    1.8870   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.6987    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -0.3924   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -1.8344   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -1.4040    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.9152    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    1.2948    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.6287    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0059726 ((+)-4-Carene)

  Mrv0541 02241223362D          

 10 11  0  0  0  0            999 V2000
   -0.3583    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059726

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C(C=C1)C2(C)C

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

> <INCHI_KEY>
LGNSZMLHOYDATP-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.120284197719275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.845319271

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.9889

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059726 ((+)-4-Carene)

HMDB0059726
     RDKit          3D
(+)-4-Carene
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.0259    0.6512   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    0.2323    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -1.2276    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.7236    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -0.7135    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.2531   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.1101   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1066    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431   -0.9810   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    1.0198    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.5768   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.7329   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.0634   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.4598    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.8841   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -2.7663    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -0.2746    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -0.2159   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    1.8870   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.6987    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -0.3924   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -1.8344   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -1.4040    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.9152    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    1.2948    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.6287    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0059726 ((+)-4-Carene)

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      -0.669   1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.669  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.664  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.993  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.993   1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.664   1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.664   3.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.669  -1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.669  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.993  -2.710   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    2    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0059726 ((+)-4-Carene)

COMPND    HMDB0059726
HETATM    1  C1  UNL     1       3.026   0.651  -0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.900   0.232   0.229  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.661  -1.228   0.075  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.459  -1.724   0.368  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.485  -0.714   0.815  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.422   0.253  -0.428  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.717   1.110  -0.101  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.620  -0.107   0.252  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.643  -0.981  -0.438  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.308   1.020   1.036  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.622   0.577  -1.738  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.214   1.733  -0.504  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.932   0.063  -0.548  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.292   0.460   1.265  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.478  -1.884  -0.280  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.263  -2.766   0.266  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.125  -0.275   1.795  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.303  -0.216  -1.434  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.956   1.887  -0.855  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.460   1.699   0.828  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.309  -0.392  -1.102  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.162  -1.834  -0.947  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.298  -1.404   0.354  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.650   1.915   1.099  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.254   1.295   0.578  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.400   0.629   2.080  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    7   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    8   17
CONECT    6    7    8   18
CONECT    7   19   20
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0059726 ((+)-4-Carene)

CC1CC2C(C=C1)C2(C)C
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INCHI for HMDB0059726 ((+)-4-Carene)

InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Δ-4-careneGenerator
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name4,7,7-trimethylbicyclo[4.1.0]hept-2-ene
Traditional Name4,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CAS Registry NumberNot Available
SMILES
CC1CC2C(C=C1)C2(C)C
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3
InChI KeyLGNSZMLHOYDATP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Carane monoterpenoid
  • Bicyclic monoterpenoid
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006928
KNApSAcK IDNot Available
Chemspider ID462024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound530422
PDB IDNot Available
ChEBI ID89934
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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.