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CHEBI:202180 - (+)-12alpha,28-dihydroxy-3alpha-(3'-hydroxy-4'-methylglutaryloxy)-24-methyllanosta-8,24(31)-dien-26-oic acid

Default Structure
ChEBI IDCHEBI:202180
ChEBI Name(+)-12alpha,28-dihydroxy-3alpha-(3'-hydroxy-4'-methylglutaryloxy)-24-methyllanosta-8,24(31)-dien-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H58O9
Net Charge0
Average Mass646.862
Monoisotopic Mass646.40808
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(C)(O)CC(=O)O)[C@](C)(CO)[C@@H]1CC3)[C@H](C)C(=O)O
InChIInChI=1S/C37H58O9/c1-21(23(3)32(43)44)9-10-22(2)24-13-16-36(7)25-11-12-27-34(5,26(25)17-28(39)37(24,36)8)15-14-29(35(27,6)20-38)46-31(42)19-33(4,45)18-30(40)41/h22-24,27-29,38-39,45H,1,9-20H2,2-8H3,(H,40,41)(H,43,44)/t22-,23+,24-,27-,28+,29-,33?,34-,35-,36+,37+/m1/s1
InChIKeyRGQTXIRZQWQEOP-JCVKKWOASA-N
Species of MetaboliteComponentSourceComments
Fomitopsis betulina (ncbitaxon:40450) - PubMed (12932134)
ChEBI Ontology
Outgoing Relation(s)
(+)-12alpha,28-dihydroxy-3alpha-(3'-hydroxy-4'-methylglutaryloxy)-24-methyllanosta-8,24(31)-dien-26-oic acid (CHEBI:202180) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,6R)-6-[(3R,4S,5R,10S,12S,13R,14S,17R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-12-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
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