Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69392
Common Name:	Lentiginosine
Systematic Name:	(1S,2S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
RefMet Name:	Lentiginosine
Synonyms:	SureCN1676056; AC1L9D58; C10155; (1S,2S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol [PubChem Synonyms]
Exact Mass:	157.1103 (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:	C8H15NO2
InChIKey:	SQECYPINZNWUTE-ALKRTJFJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indolizidines [C0000251]
ClassyFire subclass:	Indolizidines [C0000251]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C1CCN2C[C@@H]([C@H](C2C1)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	118701408
CHEBI ID:	6409
KEGG ID:	C10155
EPA CompTox DB:	DTXCID40214740

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