salmochelin S4

Chemical Formula:

C₄₂H₄₇N₃O₂₅

Molecular Weight:

993.838 Daltons

Monoisotopic Mass:

993.2498640768 Daltons

SMILES:

C(O)C6(OC(C1(C=C(C(=C(C=1)O)O)C(=O)NC5(COC(C(NC(C2(C=CC=C(C=2O)O))=O)COC(C(NC(C4(C(O)=C(C=C(C3(OC(CO)C(O)C(O)C(O)3))C=4)O))=O)COC(=O)5)=O)=O)))C(O)C(O)C(O)6)

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

InChIKey:

NIGHGCIRXQBJIN-VUCKQUTDSA-N

Synonyms

DGE
diglucosyl-enterobactin

Databases

MetaCyc: CPD-21578

ChEBI: 142959

PubChem (CID): 101763507