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CHEBI:67701 - (−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-ol-14-one

ChEBI IDCHEBI:67701
ChEBI Name(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-ol-14-one
Stars
ASCII Name(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-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@@H](OC(C)=O)/C(C)=C\C[C@]3([H])C(C)(C)[C@]3([H])/C=C(\C)C(=O)[C@@]1(OC(=O)c1ccccc1)C[C@H](C)[C@@H]2O
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)24(31)23(29)25(16)34-19(4)30/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23+,24-,25-,29+/m0/s1
InChIKeyCAVBUGMAOTUZCY-BAONBLBSSA-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)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-ol-14-one (CHEBI:67701) has role vasodilator agent (CHEBI:35620)
(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-ol-14-one (CHEBI:67701) is a acetate ester (CHEBI:47622)
(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-ol-14-one (CHEBI:67701) is a benzoate ester (CHEBI:36054)
(−)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-ol-14-one (CHEBI:67701) is a lathyrane diterpenoid (CHEBI:85247)
IUPAC Name 
(1aR,2E,4aR,6S,7S,7aR,8R,9Z,11aS)-8-(acetyloxy)-7-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:21556534Reaxys
Citations