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CHEBI:212601 - Saponaceol C

Default Structure
ChEBI IDCHEBI:212601
ChEBI NameSaponaceol C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H69NO12
Net Charge0
Average Mass852.075
Monoisotopic Mass851.48198
SMILESCOC(=O)/C(=C/c1ccccc1)NC(=O)CC(C)(O)CC(=O)O[C@H]1[C@H](OC(C)=O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H]2CC[C@H](C(C)(C)O)OC2O)[C@@]1(C)[C@@H](O)C3
InChIInChI=1S/C48H69NO12/c1-27(50)59-34-24-46(7)32-23-36(51)48(9)30(29-16-19-37(44(4,5)56)60-41(29)54)20-21-47(48,8)31(32)17-18-35(46)43(2,3)40(34)61-39(53)26-45(6,57)25-38(52)49-33(42(55)58-10)22-28-14-12-11-13-15-28/h11-15,22,29-30,34-37,40-41,51,54,56-57H,16-21,23-26H2,1-10H3,(H,49,52)/b33-22-/t29-,30-,34-,35+,36+,37-,40+,41?,45?,46-,47+,48+/m1/s1
InChIKeyIXOHNANPKRRVME-GRZPWUCYSA-N
Species of MetaboliteComponentSourceComments
Tricholoma saponaceum (ncbitaxon:113602) - PubMed (15256717)
ChEBI Ontology
Outgoing Relation(s)
Saponaceol C (CHEBI:212601) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(2R,3R,5R,10S,12S,13R,14S,17R)-2-acetyloxy-12-hydroxy-17-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]amino]-3-methyl-5-oxopentanoate
Manual XrefsDatabases
78438009ChemSpider