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CHEBI:192060 - Chinenoside I

ChEBI IDCHEBI:192060
ChEBI NameChinenoside I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H80O23
Net Charge0
Average Mass1037.156
Monoisotopic Mass1036.50904
SMILESCC(CCC1(O)OC2CC3C4CC(=O)C5CC(OC6OC(COC7OCC(O)C(O)C7O)C(OC7OCC(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3
InChIKeyJLPOKVNPMNEDMF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
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)
Chinenoside I (CHEBI:192060) is a steroid saponin (CHEBI:61655)
IUPAC Name 
16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
Manual XrefsDatabases
HMDB0031748HMDB