Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:10:44 UTC
Update Date2025-10-07 16:09:27 UTC
Metabolite IDMMDBc0055918
Metabolite Identification
Common Namediglucosyl-enterobactin
Descriptiondiglucosyl-enterobactin is a glycosylated siderophore belonging to the chemical class of catecholate siderophores. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its biological significance and potential applications.
Structure
Synonyms
ValueSource
Diglucosyl-C-entMeSH
Molecular FormulaC42H47N3O25
Average Mass993.834
Monoisotopic Mass993.249864025
IUPAC NameN-[(3S,7S,11S)-11-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid
Traditional NameN-[(3S,7S,11S)-11-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC=C3)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1
InChI KeyNIGHGCIRXQBJIN-VUCKQUTDSA-N