Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71131
Common Name:	Ambelline
Systematic Name:	(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
RefMet Name:	Ambelline
Synonyms:	C08517; (3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol [PubChem Synonyms]
Exact Mass:	331.1420 (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:	C18H21NO5
InChIKey:	QAHZAHIPKNLGAS-KZRPXEQKSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Amaryllidaceae alkaloids [C0001775]
ClassyFire subclass:	Crinine- and Haemanthamine-type amaryllidaceae alkaloids [C0004123]
ClassyFire direct parent:	Crinine- and Haemanthamine-type amaryllidaceae alkaloids [C0004123]
SMILES:	CO[C@H]1C=C[C@@]23c4cc5c(c(c4CN(C[C@@H]3O)[C@@H]2C1)OC)OCO5
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25092366
KEGG ID:	C08517
Plant Metabolite Hub(Pmhub):	MS000019980

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