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CHEBI:10224 - α-cubebene

Default Structure
ChEBI IDCHEBI:10224
ChEBI Nameα-cubebene
Stars
ASCII Namealpha-cubebene
DefinitionA tricyclic sesquiterpene with formula C15H24, isolated from Hungarian thyme, citrus fruit, chamomile, and several other flowering plants.
Last Modified21 July 2020
DownloadsMolfile
FormulaC15H24
Net Charge0
Average Mass204.357
Monoisotopic Mass204.18780
SMILES[H][C@]12C(C)=CC[C@]13[C@H](C)CC[C@@H](C(C)C)[C@]23[H]
InChIInChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyXUEHVOLRMXNRKQ-KHMAMNHCSA-N
Species of MetaboliteComponentSourceComments
Annona cherimola (ncbitaxon:49314) leaf (BTO:0000713) PubMed (16122763)
Cinnamomum (ncbitaxon:13428) - PubMed (18569694)
Citrus grandis (ncbitaxon:37334) - PubMed (16332132) Isolated from peel.
Citrus x paradisi (ncbitaxon:37656) - PubMed (16332132) Isolated from peel.
Homo sapiens (ncbitaxon:9606)
faeces (UBERON:0001988) PubMed (21970810)
saliva (UBERON:0001836) PubMed (24421258)
Lepidagathis fasciculata (IPNI:52001-1) aerial part (BTO:0001658) PubMed (24079194)
Matricaria chamomilla (ncbitaxon:98504) - PubMed (20385420)
Piper lanceifolium (ncbitaxon:538291) aerial part (BTO:0001658) PubMed (19835693)
Solanum verbascifolium (IPNI:332155-2) leaf (BTO:0000713) Article (Ruijun et al. (2006) Chemical constituents of essential oil from leaves of Solanum verbascifolium(Solanaceae). Journal of Tropical and Subtropical Botany, 14(6), 526-529.)
Thymus pannonicus (IPNI:461498-1) - PubMed (21121273)
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
α-cubebene (CHEBI:10224) has role human metabolite (CHEBI:77746)
α-cubebene (CHEBI:10224) has role plant metabolite (CHEBI:76924)
α-cubebene (CHEBI:10224) has role volatile oil component (CHEBI:27311)
α-cubebene (CHEBI:10224) is a carbotricyclic compound (CHEBI:38032)
α-cubebene (CHEBI:10224) is a sesquiterpene (CHEBI:35189)
IUPAC Name 
(3aS,3bR,4S,7R,7aR)-3,7-dimethyl-4-(propan-2-yl)-3a,3b,4,5,6,7-hexahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene
Synonyms  Source
(1R,5S,6R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.01,5]dec-3-eneIUPAC
(−)-alpha-cubebeneChemIDplus
alpha-cubebeneChemIDplus
(−)-α-cubebeneChemIDplus
UniProt Name  Source
α-cubebeneUniProt
Manual XrefsDatabases
C00003120KNApSAcK
C09647KEGG COMPOUND
CPD-8739MetaCyc
FDB015294FooDB
HMDB0036413HMDB
Registry NumbersSources
Reaxys:6857364Reaxys
CAS:17699-14-8NIST Chemistry WebBook
CAS:17699-14-8ChemIDplus
Citations