Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68984
Common Name:	Vernadigin
Systematic Name:	(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
RefMet Name:	Vernadigin
Synonyms:	AC1L9BTT; Strophadogenin 3-O-beta-D-diginoside; C08884 [PubChem Synonyms]
Exact Mass:	564.2935 (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:	C30H44O10
InChIKey:	NAQIOLFTZRJOKV-OBDZMSMTSA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Sterols
LIPID MAPS subclass:	Cardanolides
SMILES:	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@H](C[C@@]4([C@@H]3CC[C@@]2(C1)O)O)O)OC)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441875
CHEBI ID:	9958
KEGG ID:	C08884
EPA CompTox DB:	DTXCID60964159
Plant Metabolite Hub(Pmhub):	MS000021305

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