Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51571
Common Name:	Veratridine
Systematic Name:	4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate
RefMet Name:	Veratridine
Synonyms:	Veratrine; veratridin [PubChem Synonyms]
Exact Mass:	673.3462 (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:	C36H51NO11
InChIKey:	FVECELJHCSPHKY-YFUMOZOISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@H]1CC[C@H]2[C@](C)([C@@]3([C@@H](CN2C1)[C@@]1(C[C@@]24[C@@H](CC[C@H]5[C@]2(C)CC[C@@H]([C@@]5(O)O4)OC(=O)c2ccc(c(c2)OC)OC)[C@@]1(C[C@@H]3O)O)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:	6280
CHEBI ID:	28051
EPA CompTox DB:	DTXCID30210711
Plant Metabolite Hub(Pmhub):	MS000019212

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