Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62466
Common Name:	Soyasaponin III
Systematic Name:	(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid
RefMet Name:	Soyasaponin III
Synonyms:	(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid [PubChem Synonyms]
Exact Mass:	796.4609 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C42H68O14
InChIKey:	OKIHRVKXRCAJFQ-AHBDIROXSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](C1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21607811
CHEBI ID:	62867
HMDB ID:	HMDB0034651
Plant Metabolite Hub(Pmhub):	MS000010540

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y