CHEBI:172809 - Fasciculol F

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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 Fasciculol F
ChEBI ID CHEBI:172809
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H65NO11
Net Charge 0
Average Mass 723.945
Monoisotopic Mass 723.45576
InChI InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)/t22-,23+,26+,27?,28+,29-,33-,36?,37+,38-,39-/m0/s1
InChIKey YKNPFZYHSXIFMX-FWXHQPNRSA-N
SMILES O[C@@H]1[C@]2([C@](C3=C([C@@]4(C(C([C@@H](O)[C@H](OC(=O)CC(O)(CC(=O)NCC(OC)=O)C)C4)(C)C)CC3)C)C1)(CC[C@@]2([C@@H](CC[C@@H](O)C(O)(C)C)CO)[H])C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Fasciculol F (CHEBI:172809) is a triterpenoid (CHEBI:36615)
IUPAC Name
[(2R,3R,10S,12S,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
Manual Xref Database
113720 ChemSpider
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Registry Number Type Source
65694-21-5 CAS Registry Number ChemIDplus