CHEBI:172925 - β-acoradiene

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ChEBI Name β-acoradiene ChEBI ID CHEBI:172925 ChEBI ASCII Name beta-acoradiene Definition A spiro compound that is 1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]decane that has been dehydrogenated to introduce a double bond at position 8-9 (the 1R,4S,5R isomer). Stars This entity has been manually annotated by the ChEBI Team. Submitter Tereza Calounova Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C15H24 Net Charge 0 Average Mass 204.357 Monoisotopic Mass 204.18780 InChI InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1 InChIKey DVBSKQAFCDJNSL-ILXRZTDVSA-N SMILES C[C@@H]1CC[C@@H](C(C)=C)[C@@]11CCC(C)=CC1 Metabolite of Species Details Plinia cerrocampanensis (IPNI:60437850-2) Found in leaf (BTO:0000713). See: DOI Chaerophyllum macropodum (NCBI:txid109103) See: DOI Casearia sylvestris (NCBI:txid112817) Found in leaf (BTO:0000713). See: PubMed Helichrysum italicum (NCBI:txid261786) See: PubMed Acorus calamus (NCBI:txid4465) See: PubMed Kielmeyera coriacea (NCBI:txid639202) Found in bark (BTO:0001301). See: PubMed Juniperus rigida (NCBI:txid99809) See: Book: Dictionary of natural products, volume 1 A-C, Chapman & Hall, page 57, A-00310. Roles Classification Biological Role(s): volatile oil component Any plant metabolite that is found naturally as a component of a volatile oil. View more via ChEBI Ontology ChEBI Ontology Outgoing β-acoradiene (CHEBI:172925) has role volatile oil component (CHEBI:27311) β-acoradiene (CHEBI:172925) is a sesquiterpene (CHEBI:35189) β-acoradiene (CHEBI:172925) is a spiro compound (CHEBI:33599) IUPAC Name (1R,4S,5R)-1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene Synonyms Sources (−)-β- acoradiene ChEBI (1R,4S,5R)-1,8-dimethyl-4-(1-methylethenyl)spiro[4.5]dec-7-ene ChEBI beta-acoradiene SUBMITTER β-acoradiene UniProt Manual Xrefs Databases C00021580 KNApSAcK CPD-8240 MetaCyc View more database links Registry Number Type Source 28477-64-7 CAS Registry Number NIST Chemistry WebBook Citations Types Sources 15994044 PubMed citation Europe PMC 24517311 PubMed citation Europe PMC 25960759 PubMed citation Europe PMC Last Modified 10 August 2022