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Showing metabocard for (+)-alpha-Carene (HMDB0034697)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:35:54 UTC
Update Date2022-03-07 02:54:12 UTC
HMDB IDHMDB0034697
Secondary Accession Numbers
  • HMDB34697
Metabolite Identification
Common Name(+)-alpha-Carene
Description(+)-alpha-Carene, also known as car-3-ene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-alpha-carene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (+)-alpha-Carene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034697 ((+)-alpha-Carene)

  Mrv1652303202018592D          

 10 11  0  0  0  0            999 V2000
    0.4407   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.6618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9607   -0.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2596   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034697 ((+)-alpha-Carene)

HMDB0034697
     RDKit          3D
(+)-alpha-Carene
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.3911   -0.2038   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -0.0675   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    0.2486    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.3909    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    0.9971    0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3340    0.5747   -0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8551   -0.2862   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.0477   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.6411   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.4064    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.7954   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -0.4041    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -1.0099   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.4029    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    1.0675    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.5830    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    2.0532    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    1.3051   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -1.3876   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.1204   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.2141    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    0.4001   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    1.7465   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.8634    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -1.9431   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.6092    0.8328 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  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
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  6
  6 18  1  6
  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 HMDB0034697 ((+)-alpha-Carene)

  Mrv1652303202018592D          

 10 11  0  0  0  0            999 V2000
    0.4407   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.6618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9607   -0.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2596   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034697

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC[C@H]2[C@@H](C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1

> <INCHI_KEY>
BQOFWKZOCNGFEC-DTWKUNHWSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.332731841765426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-delta(3)-carene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034697 ((+)-alpha-Carene)

HMDB0034697
     RDKit          3D
(+)-alpha-Carene
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.3911   -0.2038   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -0.0675   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    0.2486    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.3909    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    0.9971    0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3340    0.5747   -0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8551   -0.2862   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.0477   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.6411   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.4064    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.7954   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -0.4041    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -1.0099   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.4029    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    1.0675    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.5830    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    2.0532    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    1.3051   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -1.3876   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.1204   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.2141    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    0.4001   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    1.7465   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.8634    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -1.9431   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.6092    0.8328 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  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
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  6
  6 18  1  6
  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 HMDB0034697 ((+)-alpha-Carene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.823  -3.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.485  -3.828   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.793  -3.102   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.793  -1.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.485  -0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.823  -1.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.090  -3.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.101  -2.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.119  -1.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.169  -3.764   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8                                                            
CONECT    8    3    4    7    9                                             
CONECT    9    8                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0034697 ((+)-alpha-Carene)

COMPND    HMDB0034697
HETATM    1  C1  UNL     1       3.391  -0.204  -0.421  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.945  -0.067  -0.033  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.603   0.249   1.206  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.187   0.391   1.618  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.665   0.997   0.541  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.334   0.575  -0.826  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.855  -0.286  -1.016  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.567   0.048  -0.186  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.915   0.641  -0.545  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.610  -1.406   0.134  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.677   0.795  -0.839  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.982  -0.404   0.472  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.538  -1.010  -1.154  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.395   0.403   1.924  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.169   1.068   2.497  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.205  -0.583   1.972  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.977   2.053   0.673  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.526   1.305  -1.656  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.603  -1.388  -1.041  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.332  -0.120  -2.029  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.649   0.214   0.184  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.231   0.400  -1.562  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.937   1.746  -0.396  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.682  -1.863   0.464  1.00  0.00           H  
HETATM   25  H15 UNL     1      -1.907  -1.943  -0.814  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.469  -1.609   0.833  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    7
CONECT    3    4   14
CONECT    4    5   15   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 HMDB0034697 ((+)-alpha-Carene)

CC1=CC[C@H]2[C@@H](C1)C2(C)C
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INCHI for HMDB0034697 ((+)-alpha-Carene)

InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
Traditional Name(-)-delta(3)-carene
CAS Registry Number498-15-7
SMILES
CC1=CC[C@H]2[C@@H](C1)C2(C)C
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1
InChI KeyBQOFWKZOCNGFEC-DTWKUNHWSA-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
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point171.00 to 172.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility4.58 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.321 (est)The Good Scents Company Information System
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 IDFDB013714
KNApSAcK IDC00011045
Chemspider ID390899
KEGG Compound IDC09839
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443156
PDB IDNot Available
ChEBI ID3381
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1580901
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.