CHEBI:230939 - Acetylsoyasaponin A6

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ChEBI Name Acetylsoyasaponin A6
ChEBI ID CHEBI:230939
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C57H88O25
Net Charge 0
Average Mass 1173.306
Monoisotopic Mass 1172.56147
InChI InChI=1S/C57H88O25/c1-24(59)75-31-22-74-50(44(77-26(3)61)41(31)76-25(2)60)79-40-30(63)21-73-49(39(40)68)82-46-45(69)52(4,5)19-28-27-11-12-33-54(7)15-14-34(55(8,23-58)32(54)13-16-57(33,10)56(27,9)18-17-53(28,46)6)78-51-43(37(66)36(65)42(80-51)47(70)71)81-48-38(67)35(64)29(62)20-72-48/h11,28-46,48-51,58,62-69H,12-23H2,1-10H3,(H,70,71)
InChIKey NYYNWFSJUAJYCV-UHFFFAOYSA-N
SMILES O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OCC(O)C(OC7OCC(OC(=O)C)C(OC(=O)C)C7OC(=O)C)C6O)C(O)C(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C8OC(C(O)C(O)C8OC9OCC(O)C(O)C9O)C(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
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ChEBI Ontology
Outgoing Acetylsoyasaponin A6 (CHEBI:230939) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name
6-[[9-[3,5-dihydroxy-4-(3,4,5-triacetyloxyoxan-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-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0039478 HMDB
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