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CHEBI:76954 - (13S)-vitexifolin A

ChEBI IDCHEBI:76954
ChEBI Name(13S)-vitexifolin A
Stars
ASCII Name(13S)-vitexifolin A
DefinitionA labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13.
Last Modified27 January 2014
SubmitterKAX
DownloadsMolfile
FormulaC20H34O
Net Charge0
Average Mass290.491
Monoisotopic Mass290.26097
SMILES[H][C@@]12CCC(=C)[C@@]([H])(CC[C@](C)(O)C=C)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1
InChIKeyCECREIRZLPLYDM-PIKOESSRSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(13S)-vitexifolin A (CHEBI:76954) has role metabolite (CHEBI:25212)
(13S)-vitexifolin A (CHEBI:76954) is a labdane diterpenoid (CHEBI:36770)
(13S)-vitexifolin A (CHEBI:76954) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(3S)-3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol
UniProt Name  Source
(13S)-vitexifolin AUniProt
Manual XrefsDatabases
CPD-14035MetaCyc
Registry NumbersSources
Reaxys:21378406Reaxys
Citations