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CHEBI:212745 - 29-hydroxydehydrotumulosic acid

ChEBI IDCHEBI:212745
ChEBI Name29-hydroxydehydrotumulosic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O5
Net Charge0
Average Mass500.720
Monoisotopic Mass500.35017
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C31H48O5/c1-18(2)19(3)8-9-20(27(35)36)26-23(33)16-31(7)22-10-11-24-28(4,21(22)12-15-30(26,31)6)14-13-25(34)29(24,5)17-32/h10,12,18,20,23-26,32-34H,3,8-9,11,13-17H2,1-2,4-7H3,(H,35,36)/t20-,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1
InChIKeyCMXFXKFVGJVYQB-IJANAQHQSA-N
Species of MetaboliteComponentSourceComments
Pisolithus tinctorius (ncbitaxon:37468) - PubMed (22083926)
ChEBI Ontology
Outgoing Relation(s)
29-hydroxydehydrotumulosic acid (CHEBI:212745) is a cholanoid (CHEBI:36078)
IUPAC Name 
(2R)-2-[(3S,4S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Manual XrefsDatabases
78437474ChemSpider