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CHEBI:216616 - (3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Default Structure
ChEBI IDCHEBI:216616
ChEBI Name(3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H60O9
Net Charge0
Average Mass636.867
Monoisotopic Mass636.42373
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C36H60O9/c1-20(10-13-26(38)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(45-29(42)19-33(6,44)18-28(40)41)24(37)17-34(25,7)23(22)16-27(39)36(21,35)9/h20-21,24-27,30,37-39,43-44H,10-19H2,1-9H3,(H,40,41)/t20-,21-,24-,25+,26-,27+,30+,33+,34-,35+,36+/m1/s1
InChIKeyVWKSQQHPNMUNOC-WEYFBGBOSA-N
Species of MetaboliteComponentSourceComments
Hypholoma fasciculare (ncbitaxon:72129) - PubMed (23634786)
ChEBI Ontology
Outgoing Relation(s)
(3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CHEBI:216616) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
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