Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52913
Common Name:	Acetylcaranine
Systematic Name:	(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate;1alpha-acetoxy-9,10-methylenedioxygalanth-3(12)-ene
RefMet Name:	Acetylcaranine
Synonyms:	Acetylcaranine [PubChem Synonyms]
Exact Mass:	313.1314 (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:	C18H19NO4
InChIKey:	SEWQEQSXDGJDGG-ZTFGCOKTSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Amaryllidaceae alkaloids [C0001775]
ClassyFire subclass:	Lycorine-type amaryllidaceae alkaloids [C0004120]
ClassyFire direct parent:	Lycorine-type amaryllidaceae alkaloids [C0004120]
SMILES:	CC(=O)O[C@@H]1CC=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5
Studies:	Available studies (via RefMet name)

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PubChem CID:	258956
CHEBI ID:	2415

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