Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70695
Common Name:	Yersiniabactin
Systematic Name:	(4S)-2-[(2S)-2-hydroxy-1,1-dimethyl-2-[(4R)-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)thiazolidin-4-yl]thiazolidin-4-yl]ethyl]-4-methyl-5H-thiazole-4-carboxylic acid
RefMet Name:	Yersiniabactin
Synonyms:	AC1NUWEN; CHEMBL1221692; C12038 [PubChem Synonyms]
Exact Mass:	481.1164 (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:	C21H27N3O4S3
InChIKey:	CARQCAHMXWHUIE-NRMQOZBLSA-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]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)([C@@H]([C@@H]1CSC([C@H]2CS/C(=C/3\C=CC=CC3=O)/N2)N1)O)C1=N[C@](C)(CS1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443589
HMDB ID:	HMDB0259950
KEGG ID:	C12038
Plant Metabolite Hub(Pmhub):	MS000016677

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