bacillibactin
Chemical Formula:
C39H42N6O18
Molecular Weight:
882.79 Daltons
Monoisotopic Mass:
882.2555585772 Daltons
SMILES:
CC4(C(NC(=O)CNC(=O)C1(C=CC=C(C(O)=1)O))C(=O)OC(C)C(NC(=O)CNC(=O)C2(=CC=CC(=C(O)2)O))C(=O)OC(C)C(NC(=O)CNC(=O)C3(=CC=CC(O)=C(O)3))C(=O)O4)
InChI:
1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1
InChIKey:
Databases
MetaCyc:
CPD-9984
MetaboLights:
MTBLC31432
ChemSpider:
111553
ChEBI:
31432
PubChem (CID):
125349
KEGG:
C12219
Seed:
cpd08998
MetaNetX:
MNXM16212