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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
Data?1563862605
Synonyms
ValueSource
(-)-alpha-CareneChEBI
(-)-Delta(3)-CareneChEBI
(-)-3-CareneChEBI
Car-3-eneChEBI
(-)-a-CareneGenerator
(-)-Α-careneGenerator
(-)-Δ(3)-careneGenerator
(+)-a-CareneGenerator
(+)-Α-careneGenerator
(+)-3-CareneHMDB
(+)-Car-3-eneHMDB
(+)-CareneHMDB
(+)-delta(3)-CareneHMDB
(+)-Delta3-CareneHMDB
(1S)-(+)-3-CareneHMDB
(1S)-3,7,7-trimethylbicyclo[4.1.0]Hept-3-eneHMDB
(1S,6R)-(+)-3-CareneHMDB
(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]Hept-3-eneHMDB
(S)-(+)-3-CareneHMDB
IsodipreneHMDB
3-CareneMeSH
3-Carene, (S)-(cis)-isomerMeSH
3-Carene, (R)-isomerMeSH
delta-3-CareneMeSH
delta(3)-CareneMeSH
delta3-CareneMeSH
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
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
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.64ALOGPS
logP2.8ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.33 ųChemAxon
Number of Rings2ChemAxon
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]+134.32531661259
DarkChem[M-H]-128.84831661259
DeepCCS[M+H]+140.01630932474
DeepCCS[M-H]-137.6230932474
DeepCCS[M-2H]-171.27930932474
DeepCCS[M+Na]+145.96630932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.132859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-135.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-alpha-CareneCC1=CC[C@H]2[C@@H](C1)C2(C)C1116.6Standard polar33892256
(+)-alpha-CareneCC1=CC[C@H]2[C@@H](C1)C2(C)C994.6Standard non polar33892256
(+)-alpha-CareneCC1=CC[C@H]2[C@@H](C1)C2(C)C1007.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+)-alpha-Carene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9300000000-a505a9a11252962b37df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-alpha-Carene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-alpha-Carene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-alpha-Carene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-alpha-Carene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 10V, Positive-QTOFsplash10-000i-1900000000-93884a7af1a76cc32a082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 20V, Positive-QTOFsplash10-000i-7900000000-793bb2d6aa3f8db902382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 40V, Positive-QTOFsplash10-0uxu-9000000000-45344477a214e42d9a5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 10V, Negative-QTOFsplash10-000i-0900000000-8300012f152492652acb2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 20V, Negative-QTOFsplash10-000i-1900000000-0dd9abe352dcea4132472016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 40V, Negative-QTOFsplash10-014r-5900000000-9755ad0ed06110c05ee32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 40V, Negative-QTOFsplash10-001r-0900000000-fe6e7a79de7a2082a2e32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 10V, Positive-QTOFsplash10-001j-9100000000-5b935d0acf76a97f76472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 20V, Positive-QTOFsplash10-000y-9000000000-13543cbeb4a02cf4c7e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-alpha-Carene 40V, Positive-QTOFsplash10-0f7c-9000000000-269ecd399ee71893e7432021-09-24Wishart LabView Spectrum
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.