Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:52:24 UTC
Update Date2022-08-31 06:44:25 UTC
Metabolite IDMMDBc0018716
Metabolite Identification
Common NameEnterobactin
Description
Structure
SynonymsNot Available
Molecular FormulaC30H27N3O15
Average Mass669.552
Monoisotopic Mass669.144217181
IUPAC NameN-[7,11-bis(2,3-dihydroxybenzamido)-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzamide
Traditional Nameenterobactin
CAS Registry NumberNot Available
SMILES
OC1=CC=CC(C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)C2=CC=CC(O)=C2O)NC(=O)C2=CC=CC(O)=C2O)=C1O
InChI Identifier
InChI=1S/C30H27N3O15/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)
InChI KeySERBHKJMVBATSJ-UHFFFAOYSA-N