Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70974
Common 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
RefMet Name:	Fe-Enterobactin
Synonyms:	Fe-enterochlin; C06230 [PubChem Synonyms]
Exact Mass:	719.0322 (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:	C30H21FeN3O15
InChIKey:	NGILTSZTOFYVBF-UVJOBNTFSA-H
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:	Cyclic depsipeptides [C0001994]
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]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	16048613
CHEBI ID:	28199
KEGG ID:	C06230

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	6
van der Waals Molecular volume:	562.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	310.77 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	15
logP:	3.60
Molar Refractivity:	149.77
Fraction sp3 Carbons:	0.20
sp3 Carbons:	6

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