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CHEBI:49164 - (6S,9R)-vomifoliol

ChEBI IDCHEBI:49164
ChEBI Name(6S,9R)-vomifoliol
Stars
ASCII Name(6S,9R)-vomifoliol
DefinitionA (6S)-vomifoliol with a R configuration for the hydroxy group at position 9.
Secondary ChEBI IDsCHEBI:10020, CHEBI:49157
Last Modified28 July 2014
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC13H20O3
Net Charge0
Average Mass224.300
Monoisotopic Mass224.14124
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O
InChIInChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1
InChIKeyKPQMCAKZRXOZLB-KOIHBYQTSA-N
Species of MetaboliteComponentSourceComments
Brucea javanica (ncbitaxon:210348) seed (BTO:0001226) DOI (10.1016/0031-9422(96)00258-0)
Perrottetia multiflora (IPNI:282530-2) aerial part (BTO:0001658) DOI (10.1021/np50105a013)
Typha latifolia (ncbitaxon:4733) - DOI (10.1021/np50070a031)
Solanum lyratum (ncbitaxon:230192) whole plant (BTO:0001461) PubMed (19336938)
Roles Classification
Biological Roles:
phytotoxin  Any toxin produced by a plant.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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)
(6S,9R)-vomifoliol (CHEBI:49164) has role metabolite (CHEBI:25212)
(6S,9R)-vomifoliol (CHEBI:49164) has role phytotoxin (CHEBI:38231)
(6S,9R)-vomifoliol (CHEBI:49164) is a (6S)-vomifoliol (CHEBI:49156)
(6S,9R)-vomifoliol (CHEBI:49164) is enantiomer of (6R,9S)-vomifoliol (CHEBI:49160)
Incoming Relation(s)
(6R,9S)-vomifoliol (CHEBI:49160) is enantiomer of (6S,9R)-vomifoliol (CHEBI:49164)
IUPAC Name 
(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
Synonyms  Source
VomifoliolKEGG COMPOUND
(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-oneIUBMB
(6S,9R)-6-hydroxy-3-oxo-α-ionolChEBI
Blumenol ANIST Chemistry WebBook
(6S,9R)-6-Hydroxy-3-oxo-alpha-ionolKEGG COMPOUND
UniProt Name  Source
(6S,9R)-vomifoliolUniProt
Manual XrefsDatabases
C01760KEGG COMPOUND
--6-HYDROXY-3-OXO-ALPHA-IONOLMetaCyc
C00029834KNApSAcK
Registry NumbersSources
Beilstein:1877674Beilstein
Reaxys:1877674Reaxys
CAS:23526-45-6KEGG COMPOUND
Citations