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CHEBI:192159 - Cynarasaponin C

ChEBI IDCHEBI:192159
ChEBI NameCynarasaponin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H66O15
Net Charge0
Average Mass810.975
Monoisotopic Mass810.44017
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]1(C)CO
InChIInChI=1S/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,35+,36+,38+,39+,40-,41-,42+/m1/s1
InChIKeyUHQNVKKALWJDQL-ZIJXJSMDSA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
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)
Cynarasaponin C (CHEBI:192159) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2R,3R,4R,5S,6S)-6-[[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
23339016ChemSpider