Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69474
Common Name:	Elaeokanine C
Systematic Name:	1-[(7S,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]butan-1-one
RefMet Name:	Elaeokanine C
Synonyms:	AC1L9DIT; C10592 [PubChem Synonyms]
Exact Mass:	211.1572 (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:	C12H21NO2
InChIKey:	JWTAWEGUCCQPAM-USWWRNFRSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indolizidines [C0000251]
ClassyFire subclass:	Indolizidines [C0000251]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442855
KEGG ID:	C10592
EPA CompTox DB:	DTXCID50964421
Plant Metabolite Hub(Pmhub):	MS000021757

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