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CHEBI:230948 - Matesaponin 3

ChEBI IDCHEBI:230948
ChEBI NameMatesaponin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H86O22
Net Charge0
Average Mass1075.249
Monoisotopic Mass1074.56107
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-55)71-46/h8,22-23,25-47,54-66H,9-21H2,1-7H3/t22-,23+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,50+,51-,52-,53+/m1/s1
InChIKeyOOTPRIVIWDPPAS-MFKACLLBSA-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)
Matesaponin 3 (CHEBI:230948) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
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