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CHEBI:142959 - diglucosyl-enterobactin

ChEBI IDCHEBI:142959
ChEBI Namediglucosyl-enterobactin
Stars
Last Modified3 December 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC42H47N3O25
Net Charge0
Average Mass993.834
Monoisotopic Mass993.24986
SMILESO=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2O)COC(=O)[C@@H](NC(=O)c2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2O)COC1=O)c1cccc(O)c1O
InChIInChI=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
InChIKeyNIGHGCIRXQBJIN-VUCKQUTDSA-N
ChEBI Ontology
Outgoing Relation(s)
diglucosyl-enterobactin (CHEBI:142959) has functional parent enterobactin (CHEBI:28855)
diglucosyl-enterobactin (CHEBI:142959) is a C-glycosyl compound (CHEBI:20857)
diglucosyl-enterobactin (CHEBI:142959) is a macrotriolide (CHEBI:145559)
Synonym  Source
salmochelin S4SUBMITTER
UniProt Name  Source
diglucosyl-enterobactinUniProt
Manual XrefsDatabases
CPD-21578MetaCyc
Citations