Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69475
Common Name:	Exserohilone
Systematic Name:	1-[(7S,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]butan-1-one
RefMet Name:	Exserohilone
Synonyms:	AC1L9DIW; C10593 [PubChem Synonyms]
Exact Mass:	450.0919 (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:	C20H22N2O6S2
InChIKey:	FWPMSYUTOOUASJ-GFIYPFTLSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
SMILES:	CS[C@@]12C[C@H]3C(=O)C=C[C@H]([C@@H]3N2C(=O)[C@]2(C[C@H]3C(=O)C=C[C@H]([C@@H]3N2C1=O)O)SC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442856
KEGG ID:	C10593
Plant Metabolite Hub(Pmhub):	MS000021758

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