CHEBI:204979 - 7-Desacetoxyhelvolic acid

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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 7-Desacetoxyhelvolic acid
ChEBI ID CHEBI:204979
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H42O6
Net Charge 0
Average Mass 510.671
Monoisotopic Mass 510.29814
InChI InChI=1S/C31H42O6/c1-17(2)9-8-10-20(28(35)36)26-21-11-12-25-29(5)14-13-22(33)18(3)27(29)23(34)15-31(25,7)30(21,6)16-24(26)37-19(4)32/h9,13-14,18,21,24-25,27H,8,10-12,15-16H2,1-7H3,(H,35,36)/b26-20+/t18-,21+,24+,25+,27-,29-,30+,31+/m1/s1
InChIKey CUDSOILSVVITFQ-CACYFGMISA-N
SMILES O=C1C=C[C@@]2([C@H]3[C@]([C@@]4([C@H](/C(=C(\C(=O)O)/CCC=C(C)C)/[C@H](C4)OC(=O)C)CC3)C)(C)CC([C@H]2[C@@H]1C)=O)C
Metabolite of Species Details
Cephalosporium caerulens (NCBI:txid150420) See: PubMed
ChEBI Ontology
Outgoing 7-Desacetoxyhelvolic acid (CHEBI:204979) is a steroid ester (CHEBI:47880)
IUPAC Name
(2E)-2-[(4S,5S,8S,9S,10R,13R,14S,16S)-16-acetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Manual Xref Database
78437225 ChemSpider
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