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CHEBI:192849 - Schidigerasaponin C2

ChEBI IDCHEBI:192849
ChEBI NameSchidigerasaponin C2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H62O14
Net Charge0
Average Mass754.911
Monoisotopic Mass754.41396
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CCC(=C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
InChIKeyAQYRNJPPAIKAIO-UUTXUEGQSA-N
Species of MetaboliteComponentSourceComments
Cryptomeria (ncbitaxon:3368) needle (BTO:0000917) MetaboLights (MTBLS4099) Strain: Cryptomeria fortunei Hooibrenk
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)
Schidigerasaponin C2 (CHEBI:192849) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
9018085ChemSpider