ferric–[triglucosyl-enterobactin] complex

Chemical Formula:

C₄₈H₅₁N₃O₃₀FE

Molecular Weight:

1205.78 Daltons

Monoisotopic Mass:

1205.1906794157 Daltons

SMILES:

C(O)C%12(OC(C1(C=C9(C%11(=C(C=1)O[Fe---]378(OC4(C=C(C2(OC(CO)C(O)C(O)C(O)2))C=C(C(O3)=4)C(NC%10(C(OCC(NC(C6(C=C(C5(OC(CO)C(O)C(O)C(O)5))C=C(C=6O7)O8))=O)C(=O)OCC(NC(=O)9)C(=O)OC%10)=O))=O))(O%11)))))C(O)C(O)C(O)%12)

InChI:

1S/C48H57N3O30.Fe/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41;/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72);/q;+3/p-6/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-;/m0./s1

InChIKey:

NGIBKEXAETXTKN-KHVROVDPSA-H

Synonyms

ferric TGE

Databases

MetaCyc: CPD-21589

PubChem (CID): 135398030