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CHEBI:67695 - (+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one

ChEBI IDCHEBI:67695
ChEBI Name(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one
Stars
ASCII Name(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one
DefinitionA lathyrane diterpenoid isolated from the roots of Euphorbia micractina.
Last Modified6 February 2018
DownloadsMolfile
FormulaC29H36O4
Net Charge0
Average Mass448.603
Monoisotopic Mass448.26136
SMILES[H][C@@]12/C=C(\C)CC[C@]3([H])C(C)(C)[C@]3([H])/C=C(\C)C(=O)[C@@]1(O)C[C@H](C)[C@@H]2OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(31)29(32)17-20(3)26(24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,32H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23+,24-,26-,29+/m0/s1
InChIKeyNQXSTPNIDYJOBI-YUPKHPILSA-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.
ChEBI Ontology
Outgoing Relation(s)
(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one (CHEBI:67695) is a cinnamate ester (CHEBI:36087)
(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one (CHEBI:67695) is a lathyrane diterpenoid (CHEBI:85247)
(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one (CHEBI:67695) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
(1aR,2E,4aR,6S,7S,7aS,8E,11aS)-4a-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,10,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl (2E)-3-phenylprop-2-enoate
Registry NumbersSources
Reaxys:26278282Reaxys
Citations