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CHEBI:67700 - (−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one

ChEBI IDCHEBI:67700
ChEBI Name(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one
Stars
ASCII Name(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-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@@]12/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@@H](O)/C(C)=C\C[C@]1([H])C2(C)C
InChIInChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)25(34-19(4)30)23(29)24(16)31/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23-,24-,25-,29+/m0/s1
InChIKeyMZSLFIHMXSUKAF-JAQVJURHSA-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)
(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one (CHEBI:67700) has role vasodilator agent (CHEBI:35620)
(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one (CHEBI:67700) is a acetate ester (CHEBI:47622)
(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one (CHEBI:67700) is a benzoate ester (CHEBI:36054)
(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one (CHEBI:67700) is a lathyrane diterpenoid (CHEBI:85247)
IUPAC Name 
(1aR,2E,4aR,6S,7S,7aS,9Z,11aS)-7-(acetyloxy)-8-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate
Registry NumbersSources
Reaxys:21556535Reaxys
Citations