RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157489
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	70695 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Other carbonyl compounds
Distribution of Yersiniabactin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Yersiniabactin
External Links
Pubchem CID	443589
ChEBI ID	29707
KEGG ID	C12038
HMDB ID	HMDB0259950
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)