Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52939
Common Name:	Agavoside A
Systematic Name:	(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside
RefMet Name:	Agavoside A
Synonyms:	Agavosid A; Agavoside A [PubChem Synonyms]
Exact Mass:	592.3611 (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:	C33H52O9
InChIKey:	NVCUAFIUMZCPGV-RGIGLGGVSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Spirostanols and derivatives [ST0108]
SMILES:	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O2)OC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441876
LIPID MAPS ID:	LMST01080006
CHEBI ID:	2513
HMDB ID:	HMDB0034391
KEGG ID:	C08885
Plant Metabolite Hub(Pmhub):	MS000020270

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