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CHEBI:204979 - 7-Desacetoxyhelvolic acid

ChEBI IDCHEBI:204979
ChEBI Name7-Desacetoxyhelvolic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42O6
Net Charge0
Average Mass510.671
Monoisotopic Mass510.29814
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4C(=O)C[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O
InChIInChI=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
InChIKeyCUDSOILSVVITFQ-CACYFGMISA-N
Species of MetaboliteComponentSourceComments
Cephalosporium caerulens (ncbitaxon:150420) - PubMed (5939322)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78437225ChemSpider