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CHEBI:67693 - (−)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one

ChEBI IDCHEBI:67693
ChEBI Name(−)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one
Stars
ASCII Name(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one
DefinitionA lathyrane diterpenoid isolated from the roots of Euphorbia micractina.
Last Modified17 March 2015
DownloadsMolfile
FormulaC29H36O6
Net Charge0
Average Mass480.601
Monoisotopic Mass480.25119
SMILES[H][C@]12O[C@]1(C)CC[C@]1([H])C(C)(C)[C@]1([H])/C=C(\C)C(=O)[C@@]1(OC(=O)c3ccccc3)C[C@H](C)[C@H](OC(C)=O)[C@]21[H]
InChIInChI=1S/C29H36O6/c1-16-14-21-20(27(21,4)5)12-13-28(6)25(34-28)22-23(33-18(3)30)17(2)15-29(22,24(16)31)35-26(32)19-10-8-7-9-11-19/h7-11,14,17,20-23,25H,12-13,15H2,1-6H3/b16-14+/t17-,20-,21+,22+,23-,25+,28+,29+/m0/s1
InChIKeyKXWUYCUPBXTAIE-ZCBYPNIXSA-N
Species of MetaboliteComponentSourceComments
Euphorbia micractina (IPNI:347344-1) root (BTO:0001188) PubMed (21534583) Ethanolic extract of roots
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
vasodilator agent  A drug used to cause dilation of the blood vessels.
ChEBI Ontology
Outgoing Relation(s)
(−)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one (CHEBI:67693) has role vasodilator agent (CHEBI:35620)
(−)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one (CHEBI:67693) is a acetate ester (CHEBI:47622)
(−)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one (CHEBI:67693) is a benzoate ester (CHEBI:36054)
(−)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one (CHEBI:67693) is a epoxide (CHEBI:32955)
(−)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one (CHEBI:67693) is a lathyrane diterpenoid (CHEBI:85247)
IUPAC Name 
(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-(acetyloxy)-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl benzoate
Registry NumbersSources
Reaxys:21556530Reaxys
Citations