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CHEBI:62916 - soyasaponin I(1−)

ChEBI IDCHEBI:62916
ChEBI Namesoyasaponin I(1−)
Stars
ASCII Namesoyasaponin I(1-)
DefinitionThe monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3.
Last Modified11 January 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC48H77O18
Net Charge-1
Average Mass942.126
Monoisotopic Mass941.51154
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)C[C@@H](O)[C@]4(C)CC[C@@]3(C)[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@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(C)CO
InChIInChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChIKeyPTDAHAWQAGSZDD-IOVCITQVSA-M
ChEBI Ontology
Outgoing Relation(s)
soyasaponin I(1−) (CHEBI:62916) is a carbohydrate acid derivative anion (CHEBI:63551)
soyasaponin I(1−) (CHEBI:62916) is a monocarboxylic acid anion (CHEBI:35757)
soyasaponin I(1−) (CHEBI:62916) is conjugate base of soyasaponin I (CHEBI:9211)
Incoming Relation(s)
soyasaponin I (CHEBI:9211) is conjugate acid of soyasaponin I(1−) (CHEBI:62916)
UniProt Name  Source
soyasaponin IUniProt
Manual XrefsDatabases
CPD-13255MetaCyc