CHEBI:206464 - (24E)-3,4-seco-cucurbita-4,24-diene-26-oic acid-3-ethyl ester

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ChEBI Name (24E)-3,4-seco-cucurbita-4,24-diene-26-oic acid-3-ethyl ester
ChEBI ID CHEBI:206464
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H52O4
Net Charge 0
Average Mass 500.764
Monoisotopic Mass 500.38656
InChI InChI=1S/C32H52O4/c1-9-36-28(33)16-14-26-24(21(2)3)13-15-27-30(26,6)19-20-31(7)25(17-18-32(27,31)8)22(4)11-10-12-23(5)29(34)35/h12,22,25-27H,9-11,13-20H2,1-8H3,(H,34,35)/b23-12+/t22?,25-,26-,27?,30+,31-,32+/m1/s1
InChIKey FOAYZEODTMPENB-JJXHTMKXSA-N
SMILES O=C(O)/C(=C/CCC([C@@H]1[C@@]2([C@@](C3[C@@]([C@@H](C(=C(C)C)CC3)CCC(=O)OCC)(C)CC2)(C)CC1)C)C)/C
Metabolite of Species Details
Russula vinosa (NCBI:txid176830) See: PubMed
ChEBI Ontology
Outgoing (24E)-3,4-seco-cucurbita-4,24-diene-26-oic acid-3-ethyl ester (CHEBI:206464) is a triterpenoid (CHEBI:36615)
IUPAC Name
(E)-6-[(3R,3aR,5aS,6S,9bS)-6-(3-ethoxy-3-oxopropyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid