Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62209
Common Name:	Soyasapogenol E
Systematic Name:	(3beta)-3,24-dihydroxyolean-12-en-22-one
RefMet Name:	Soyasapogenol E
Synonyms:	soyasapogenol E; soyasapogenol-E [PubChem Synonyms]
Exact Mass:	456.3603 (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:	C30H48O3
InChIKey:	FNRBOAGVUNHDIL-LMZUXBMISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
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(=O)C1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13632872
CHEBI ID:	62444
HMDB ID:	HMDB0034652
KEGG ID:	C17420
MetaCyc ID:	CPD-9482
Plant Metabolite Hub(Pmhub):	MS000025784

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