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CHEBI:184763 - Ptilosaponoside B

ChEBI IDCHEBI:184763
ChEBI NamePtilosaponoside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H43O11S.Na
Net Charge0
Average Mass598.687
Monoisotopic Mass598.24238
SMILES[H][C@@]12CC[C@@]3([H])[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]4O)[C@@H](O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)[C@@H](C=C)CC[C@@]21[H].[Na+]
InChIInChI=1S/C27H44O11S.Na/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25;/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35);/q;+1/p-1/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27-;/m0./s1
InChIKeySOLJKLHQSLCNJD-KLYIGBEKSA-M
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Ptilosaponoside B (CHEBI:184763) is a steroid saponin (CHEBI:61655)
IUPAC Name 
sodium;[(2R,3R,4S,5R,6R)-2-[[(3S,4R,5R,8S,9S,10S,13R,14S,17R)-17-ethenyl-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulate
Manual XrefsDatabases
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