Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35128
Common Name:	Convallagenin A
Systematic Name:	(25S)-spirostan-1beta,3beta,5beta-triol
RefMet Name:	Convallagenin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	448.3189 (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:	C27H44O5
InChIKey:	ZUAUXYWVXMTADI-ZRUUGFNHSA-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@@]6(C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)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:	441880
LIPID MAPS ID:	LMST01080034
CHEBI ID:	3862
KEGG ID:	C08890
EPA CompTox DB:	DTXCID90964162
Plant Metabolite Hub(Pmhub):	MS000020274

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