CHEBI:206458 - (24E)-3,4-seco-cucurbita-4,24-diene-26,29-dioic acid-3-methyl ester

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (24E)-3,4-seco-cucurbita-4,24-diene-26,29-dioic acid-3-methyl ester
ChEBI ID CHEBI:206458
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H48O6
Net Charge 0
Average Mass 516.719
Monoisotopic Mass 516.34509
InChI InChI=1S/C31H48O6/c1-19(9-8-10-20(2)27(33)34)23-15-16-31(6)25-13-11-22(21(3)28(35)36)24(12-14-26(32)37-7)29(25,4)17-18-30(23,31)5/h10,19,23-25H,8-9,11-18H2,1-7H3,(H,33,34)(H,35,36)/b20-10+,22-21?/t19?,23-,24-,25?,29+,30-,31+/m1/s1
InChIKey GADHXAAUEPUWOY-SCFLWNJASA-N
SMILES O=C(O)C(=C1[C@H]([C@]2(C([C@]3([C@]([C@@H](C(CC/C=C(/C(=O)O)\C)C)CC3)(C)CC2)C)CC1)C)CCC(=O)OC)C
Metabolite of Species Details
Russula vinosa (NCBI:txid176830) See: PubMed
ChEBI Ontology
Outgoing (24E)-3,4-seco-cucurbita-4,24-diene-26,29-dioic acid-3-methyl ester (CHEBI:206458) is a triterpenoid (CHEBI:36615)
IUPAC Name
(E)-6-[(3R,3aR,5aS,6S,9bS)-7-(1-carboxyethylidene)-6-(3-methoxy-3-oxopropyl)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid