monoglucosyl-enterobactin

Chemical Formula:

C₃₆H₃₇N₃O₂₀

Molecular Weight:

831.696 Daltons

Monoisotopic Mass:

831.1970406453 Daltons

SMILES:

C(O)C5(OC(C1(C=C(C(O)=C(C=1)O)C(NC4(C(OCC(NC(C2(C=CC=C(C=2O)O))=O)C(=O)OCC(NC(=O)C3(C(=C(C=CC=3)O)O))C(=O)OC4)=O))=O))C(O)C(O)C(O)5)

InChI:

1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1

InChIKey:

OZCSADRHPOQOPI-AEZKMRPASA-N

Synonyms

Databases

MetaCyc: CPD-21577

ChEBI: 142958

PubChem (CID): 101763505