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CHEBI:215916 - Pardinol A

Default Structure
ChEBI IDCHEBI:215916
ChEBI NamePardinol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H71NO10
Net Charge0
Average Mass798.071
Monoisotopic Mass797.50780
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@]1(C)CC[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3
InChIInChI=1S/C46H71NO10/c1-27(16-19-35(48)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(52)33(24-44(34,7)31(30)23-36(49)46(29,45)9)57-38(51)26-43(6,55)25-37(50)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-49,52,54-55H,16-26H2,1-10H3,(H,47,50)/t27-,29-,32+,33-,34+,35-,36+,39+,43-,44-,45+,46+/m1/s1
InChIKeyJFNXOFLMRNXUHL-LNKFQWMJSA-N
Species of MetaboliteComponentSourceComments
Tricholoma pardinum (ncbitaxon:54540) - PubMed (29758519)
ChEBI Ontology
Outgoing Relation(s)
Pardinol A (CHEBI:215916) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] (3R)-3-hydroxy-5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-5-oxopentanoate
Manual XrefsDatabases
78442405ChemSpider