RefMet Compound Details

MW structure	70695 (View MW Metabolite Database details)
RefMet 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
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   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	481.116373 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H27N3O4S3	View other entries in RefMet with this formula
InChI	InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13, 15,17,22-23,26H,8-10H2,1-3H3,(H,27,28)/b16-11+/t12-,13+,15+,17?,21+/m0/s1
InChIKey	CARQCAHMXWHUIE-NRMQOZBLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Other carbonyl compounds
Pubchem CID	443589
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)