Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68865
Common Name:	Caribine
Systematic Name:	(5aR,11bS,11cS)-8,9,10-trimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
RefMet Name:	Caribine
Synonyms:	AC1L9BDJ; C08522 [PubChem Synonyms]
Exact Mass:	326.1630 (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:	C19H22N2O3
InChIKey:	YZJARFWVCIXVDT-VQTKJCDQSA-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:	C1C[C@H]2C=C3C(CN4Cc5cc6c(cc5C([C@H]2NC1)[C@@H]34)OCO6)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701182
KEGG ID:	C08522
EPA CompTox DB:	DTXCID90964122
Plant Metabolite Hub(Pmhub):	MS000019982

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