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CHEBI:197129 - Ptilosaponoside A

ChEBI IDCHEBI:197129
ChEBI NamePtilosaponoside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O14S2.2Na
Net Charge0
Average Mass700.733
Monoisotopic Mass700.18114
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](OS(=O)(=O)[O-])CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)[C@@H](C=C)CC[C@@]21[H].[Na+].[Na+]
InChIInChI=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
InChIKeyYVQSEXGAGYGJPB-FFNQGZBHSA-L
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
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 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
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