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CHEBI:228314 - 3-Epidehydrotumulosic acid

ChEBI IDCHEBI:228314
ChEBI Name3-Epidehydrotumulosic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O4
Net Charge0
Average Mass484.721
Monoisotopic Mass484.35526
SMILES[H][C@]1([C@@H](CCC(=C)C(C)C)C(=O)O)[C@H](O)C[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25-,26+,29-,30-,31+/m1/s1
InChIKeyLADJWZMBZBVBSB-HSGZZQKSSA-N
ChEBI Ontology
Outgoing Relation(s)
3-Epidehydrotumulosic acid (CHEBI:228314) is a cholanoid (CHEBI:36078)
IUPAC Name 
(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
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