Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43793
Common Name:	Sanguinarine
Systematic Name:	24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaen-24-ium
RefMet Name:	Sanguinarine
Synonyms:	[PubChem Synonyms]
Exact Mass:	332.0923 (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:	C20H14NO4
InChIKey:	INVGWHRKADIJHF-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Benzophenanthridine alkaloids [C0002665]
ClassyFire subclass:	Quaternary benzophenanthridine alkaloids [C0002669]
ClassyFire direct parent:	Quaternary benzophenanthridine alkaloids [C0002669]
MoNA MS spectra:	View MS spectra
SMILES:	C[n+]1cc2c(ccc3c2OCO3)c2ccc3cc4c(cc3c12)OCO4
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5154
CHEBI ID:	17183
HMDB ID:	HMDB0029367
KEGG ID:	C06162
Chemspider ID:	4970
MetaCyc ID:	SANGUINARINE
EPA CompTox DB:	DTXCID8025204
Plant Metabolite Hub(Pmhub):	MS000007622

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