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CHEBI:66171 - saponaceol A

Default Structure
ChEBI IDCHEBI:66171
ChEBI Namesaponaceol A
Stars
DefinitionA tetracyclic triterpenoid isolated from Tricholoma saponaceum.
Last Modified9 March 2018
DownloadsMolfile
FormulaC46H69NO11
Net Charge0
Average Mass812.054
Monoisotopic Mass811.48706
SMILES[H][C@]1([C@@]2([H])CC[C@H](C(C)(C)O)O[C@@H]2O)CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)CC(C)(O)CC(=O)NC(Cc2ccccc2)C(=O)OC)C(C)(C)[C@]1([H])CC3
InChIInChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39+,43?,44-,45+,46+/m1/s1
InChIKeyZEGGEDOMPWZJBY-HACSTSGFSA-N
Species of MetaboliteComponentSourceComments
Tricholoma saponaceum (ncbitaxon:113602) fruit body (BTO:0000487) PubMed (15256717) Fresh fruit body
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
saponaceol A (CHEBI:66171) has role plant metabolite (CHEBI:76924)
saponaceol A (CHEBI:66171) is a methyl ester (CHEBI:25248)
saponaceol A (CHEBI:66171) is a secondary carboxamide (CHEBI:140325)
saponaceol A (CHEBI:66171) is a tetracyclic triterpenoid (CHEBI:26893)
saponaceol A (CHEBI:66171) is a tetrol (CHEBI:33573)
saponaceol A (CHEBI:66171) is a triterpenoid (CHEBI:36615)
IUPAC Name 
rel-methyl N-(3-hydroxy-3-methyl-5-oxo-5-{[(2a,3b,12a,21S,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl)phenylalaninate
Registry NumbersSources
Reaxys:9893090Reaxys
Citations