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11beta,13-dihydrolactucopicrin 15-oxalate

Go to external page http://purl.obolibrary.org/obo/CHEBI_90281

A sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucopicrin. Found in chicory.

Term info

Label

11beta,13-dihydrolactucopicrin 15-oxalate

Synonyms
  • {[(3S,3aR,4S,9aS,9bR)-4-{[(4-hydroxyphenyl)acetyl]oxy}-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid
Subsets

3_STAR

IUPAC NAME
{[(3S,3aR,4S,9aS,9bR)-4-{[(4-hydroxyphenyl)acetyl]oxy}-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid [ IUPAC ]

charge

0

formula

C25H24O10

has obo namespace

chebi_ontology

has related synonym

11,13-dihydrolactucopicrin 15-oxalate, 15-oxalyl-11beta,13-dihydrolactucopicrin

id

CHEBI:90281

inchi

InChI=1S/C25H24O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,12,17,20-22,26H,7-8,10H2,1-2H3,(H,29,30)/t12-,17-,20+,21-,22-/m0/s1

inchikey

QJXQSIRIBHYSRP-ZUQDHHQASA-N

mass

484.453

monoisotopicmass

484.13695

smiles

O(CC1=CC(=O)C2=C(C)C[C@@H]([C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4)C(C(=O)O)=O