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CHEBI:215389 - Dehydrotumulosic acid

ChEBI IDCHEBI:215389
ChEBI NameDehydrotumulosic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O4
Net Charge0
Average Mass484.721
Monoisotopic Mass484.35526
SMILESC=C(CC[C@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
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-/m0/s1
InChIKeyLADJWZMBZBVBSB-DRTJHOASSA-N
Species of MetaboliteComponentSourceComments
Wolfiporia cocos (ncbitaxon:81056) - PubMed (8984162)
ChEBI Ontology
Outgoing Relation(s)
Dehydrotumulosic acid (CHEBI:215389) is a cholanoid (CHEBI:36078)
IUPAC Name 
(2S)-2-[(3S,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