CHEBI:184763 - Ptilosaponoside 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 Ptilosaponoside B
ChEBI ID CHEBI:184763
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H43O11S.Na
Net Charge 0
Average Mass 598.680
Monoisotopic Mass 598.24238
InChI InChI=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
InChIKey SOLJKLHQSLCNJD-KLYIGBEKSA-M
SMILES S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@]3([C@@]([C@@]4([C@]([C@]5([C@](CC4)([C@H](CC5)C=C)C)[H])(CC3)[H])[H])(CC[C@@H]2O)CO)[H])O[C@@H]([C@H]1O)CO)([O-])(=O)=O.[Na+]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
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ChEBI Ontology
Outgoing 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 Xref Database
24622347 ChemSpider
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