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CHEBI:218538 - Saponaceol D

Default Structure
ChEBI IDCHEBI:218538
ChEBI NameSaponaceol D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H75NO13
Net Charge0
Average Mass898.144
Monoisotopic Mass897.52384
SMILESCOC(=O)C(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](C)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C50H75NO13/c1-28(18-21-37(54)46(6,7)59)32-22-23-49(10)33-19-20-36-45(4,5)43(35(62-29(2)52)25-48(36,9)34(33)24-38(55)50(32,49)11)64-40(57)27-47(8,60)26-39(56)51-41(44(58)61-12)42(63-30(3)53)31-16-14-13-15-17-31/h13-17,28,32,35-38,41-43,54-55,59-60H,18-27H2,1-12H3,(H,51,56)/t28-,32-,35-,36+,37-,38+,41?,42?,43+,47?,48-,49+,50+/m1/s1
InChIKeyNYMIIXCJSZPXGV-UDMFMLOHSA-N
Species of MetaboliteComponentSourceComments
Tricholoma saponaceum (ncbitaxon:113602) - DOI (10.1177/1934578X1801300901)
ChEBI Ontology
Outgoing Relation(s)
Saponaceol D (CHEBI:218538) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(2R,3R,5R,10S,12S,13R,14S,17R)-2-acetyloxy-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate