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CHEBI:215957 - Pardinol H

Default Structure
ChEBI IDCHEBI:215957
ChEBI NamePardinol H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H71NO13
Net Charge0
Average Mass870.090
Monoisotopic Mass869.49254
SMILESCOC(=O)[C@@H](NC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@H](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)O[C@H]2O)[C@@]1(C)[C@@H](O)C3)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C48H71NO13/c1-26(50)60-39(27-14-12-11-13-15-27)38(42(56)59-10)49-36(53)24-45(6,58)25-37(54)62-40-32(51)23-46(7)31-22-34(52)48(9)29(28-16-19-35(44(4,5)57)61-41(28)55)20-21-47(48,8)30(31)17-18-33(46)43(40,2)3/h11-15,28-29,32-35,38-41,51-52,55,57-58H,16-25H2,1-10H3,(H,49,53)/t28-,29-,32-,33+,34+,35-,38+,39+,40+,41-,45-,46-,47+,48+/m1/s1
InChIKeyBWIBDGJEUAZWEY-NUGBORNOSA-N
Species of MetaboliteComponentSourceComments
Tricholoma pardinum (ncbitaxon:54540) - PubMed (29758519)
ChEBI Ontology
Outgoing Relation(s)
Pardinol H (CHEBI:215957) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-17-[(2R,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] (3R)-5-[[(1S,2S)-1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]amino]-3-hydroxy-3-methyl-5-oxopentanoate
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