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CHEBI:200800 - 25-hydroxy-3-epitumulosic acid

Default Structure
ChEBI IDCHEBI:200800
ChEBI Name25-hydroxy-3-epitumulosic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H50O5
Net Charge0
Average Mass502.736
Monoisotopic Mass502.36582
SMILESC=C(CCC(C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)(C)O
InChIInChI=1S/C31H50O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h19,22-25,32-33,36H,1,9-17H2,2-8H3,(H,34,35)/t19?,22-,23+,24-,25+,29-,30-,31+/m1/s1
InChIKeyQXIXZJPJZNHILH-UHPWZCOMSA-N
Species of MetaboliteComponentSourceComments
Wolfiporia cocos (ncbitaxon:81056) - PubMed (19746919)
ChEBI Ontology
Outgoing Relation(s)
25-hydroxy-3-epitumulosic acid (CHEBI:200800) is a triterpenoid (CHEBI:36615)
IUPAC Name 
2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
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78436676ChemSpider