RefMet Compound Details

RefMet ID	RM0129947
MW structure	70974 (View MW Metabolite Database details)
RefMet name	Fe-Enterobactin
Systematic name	ferric;3-[[(3S,7S,11S)-7,11-bis[(2,3-dioxidobenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]carbamoyl]benzene-1,2-diolate
SMILES	c1cc(c(c(c1)[O-])[O-])C(=O)N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)NC(=O)c1cccc(c1[O-])[O-])NC(=O)c1cccc(c1[O- ])[O-].[Fe+3]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	719.032204 (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	C30H21FeN3O15	View other entries in RefMet with this formula
InChI	InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47- 28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1
InChIKey	NGILTSZTOFYVBF-UVJOBNTFSA-H	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	16048613
ChEBI ID	28199
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)