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CHEBI:230078 - Soyasaponin A2

ChEBI IDCHEBI:230078
ChEBI NameSoyasaponin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H86O24
Net Charge0
Average Mass1107.247
Monoisotopic Mass1106.55090
SMILESCC1(CO)C(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)CC[C@@]2(C)C1CC[C@]1(C)C2CC=C2[C@H]3CC(C)(C)[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@]3(C)CC[C@]21C
InChIInChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t22-,23+,24-,25-,26?,27?,28?,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42+,44+,45-,46+,47-,49-,50+,51?,52-,53-/m1/s1
InChIKeyQSWYVJWAKZGGIL-ISQBHCSUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
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)
Soyasaponin A2 (CHEBI:230078) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3R,4S,5R,6R)-6-[[(6aR,6bS,8aR,9R,10S,12aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Manual XrefsDatabases
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