Showing Compound Card for Delta-3-carene (CDB000589)

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Record Information
Version1.0
Created at2020-03-19 00:45:22 UTC
Updated at2020-12-07 19:07:33 UTC
CannabisDB IDCDB000589
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDelta-3-carene
DescriptionDelta-3-Carene or 3-Carene is a bicyclic monoterpene consisting of fused cyclohexene and cyclopropane rings. It occurs as a constituent of turpentine with a content as high as 42% depending on the source. Carene has a sweet and pungent odor. best described as fir needles, musky earth, and damp woodlands combination. Delta-3-Carene is one of the monoterpenes that are known in the cannabis plant. (PMID: 6991645 )
Structure
Thumb
MOLSDFPDBSMILESInChI
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 Weight136.23
Monoisotopic Molecular Weight136.1252
IUPAC Name(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
Traditional Name(-)-delta(3)-carene
CAS Registry Number20296-50-8
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDelta-3-carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-9300000000-a505a9a11252962b37dfSpectrum
Predicted GC-MSDelta-3-carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDelta-3-carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDelta-3-carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDelta-3-carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-93884a7af1a76cc32a082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-7900000000-793bb2d6aa3f8db902382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9000000000-45344477a214e42d9a5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-8300012f152492652acb2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-0dd9abe352dcea4132472016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-5900000000-9755ad0ed06110c05ee32016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-0900000000-fe6e7a79de7a2082a2e32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9100000000-5b935d0acf76a97f76472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000y-9000000000-13543cbeb4a02cf4c7e62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7c-9000000000-269ecd399ee71893e7432021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Cannabis CultivarStatusValueReferenceDetails
Blue DreamDetected and Quantified0.294 mg/g dry wt details
Blue DreamDetected and Quantified0.361 mg/g dry wt details
Blue DreamDetected and Quantified0.625 mg/g dry wt details
Blue DreamDetected and Quantified0.648 mg/g dry wt details
Dairy QueenDetected and Quantified0.317 mg/g dry wt details
Dark Shadow HazeDetected and Quantified0.406 mg/g dry wt details
Golden SageDetected and Quantified0.607 mg/g dry wt details
Grizzly KushDetected and Quantified0.49 mg/g dry wt details
HemlockDetected and Quantified0.422 mg/g dry wt details
Lemon SherbetDetected and Quantified0.222 mg/g dry wt details
Lemon SkunkDetected and Quantified0.39 mg/g dry wt details
LohanDetected and Quantified0.218 mg/g dry wt details
Sensi StarDetected and Quantified0.1 mg/g dry wt
    • David S. Wishart,...
 details
Sensi Star (Pure Indica)Detected and Quantified0.12 +/- 0.01 mg/g dry wt
    • David S. Wishart,...
 details
White WidowDetected and Quantified0.339 mg/g dry wt details
HMDB IDHMDB0034697
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
General ReferencesNot Available