CHEBI:197129 - Ptilosaponoside A

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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 A
ChEBI ID CHEBI:197129
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O14S2.Na.Na
Net Charge 0
Average Mass 700.720
Monoisotopic Mass 700.18114
InChI InChI=1S/C27H44O14S2.2Na/c1-3-14-4-6-16-15-5-7-18-23(39-25-22(31)24(41-43(35,36)37)21(30)20(12-28)38-25)19(40-42(32,33)34)9-11-27(18,13-29)17(15)8-10-26(14,16)2;;/h3,14-25,28-31H,1,4-13H2,2H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27-;;/m0../s1
InChIKey YVQSEXGAGYGJPB-FFNQGZBHSA-L
SMILES S(O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)CO)[C@]3([C@@]([C@@]4([C@]([C@]5([C@](CC4)([C@H](CC5)C=C)C)[H])(CC3)[H])[H])(CC1)CO)[H])([O-])(=O)=O.[Na+].[Na+]
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 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 A (CHEBI:197129) is a steroid saponin (CHEBI:61655)
IUPAC Name
disodium;[(3S,4R,5R,8S,9S,10S,13R,14S,17R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulonatooxyoxan-2-yl]oxy-17-ethenyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulate
Manual Xref Database
24624249 ChemSpider
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