CHEBI:215922 - Pardinol B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pardinol B
ChEBI ID CHEBI:215922
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H71NO10
Net Charge 0
Average Mass 798.071
Monoisotopic Mass 797.50780
InChI InChI=1S/C46H71NO10/c1-27(16-19-35(49)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(33(48)24-44(34,7)31(30)23-36(50)46(29,45)9)57-38(52)26-43(6,55)25-37(51)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-50,54-55H,16-26H2,1-10H3,(H,47,51)/t27-,29-,32+,33-,34+,35-,36+,39+,43-,44-,45+,46+/m1/s1
InChIKey SQNYMOOHDNIIRY-LNKFQWMJSA-N
SMILES O=C(OC)[C@@H](NC(=O)C[C@@](O)(CC(=O)O[C@@H]1C([C@H]2[C@](C3=C([C@]4([C@]([C@@H]([C@@H](CC[C@@H](O)C(O)(C)C)C)CC4)(C)[C@H](C3)O)C)CC2)(C)C[C@H]1O)(C)C)C)CC5=CC=CC=C5
Metabolite of Species Details
Tricholoma pardinum (NCBI:txid54540) See: PubMed
ChEBI Ontology
Outgoing Pardinol B (CHEBI:215922) 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]-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-5-oxopentanoate
Manual Xref Database
78442406 ChemSpider
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