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CHEBI:67697 - (−)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one

ChEBI IDCHEBI:67697
ChEBI Name(−)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one
Stars
ASCII Name(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one
DefinitionA lathyrane diterpenoid isolated from the roots of Euphorbia micractina.
Last Modified17 March 2015
DownloadsMolfile
FormulaC27H34O4
Net Charge0
Average Mass422.565
Monoisotopic Mass422.24571
SMILES[H][C@@]12/C=C(\C)CC[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/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13+,17-14+/t18-,20-,21+,22-,23-,27+/m0/s1
InChIKeyJQVANXRIXMMSKB-LXZIDKIQSA-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)
(−)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one (CHEBI:67697) has role vasodilator agent (CHEBI:35620)
(−)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one (CHEBI:67697) is a benzoate ester (CHEBI:36054)
(−)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one (CHEBI:67697) is a lathyrane diterpenoid (CHEBI:85247)
IUPAC Name 
(1aR,2E,4aR,6S,7S,7aS,8E,11aS)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,10,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate
Registry NumbersSources
Reaxys:21556523Reaxys
Citations