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CHEBI:184381 - bacitracin A zwitterion

ChEBI IDCHEBI:184381
ChEBI Namebacitracin A zwitterion
Stars
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC66H103N17O16S
Net Charge0
Average Mass1422.720
Monoisotopic Mass1421.74894
SMILESCC[C@H](C)[C@H]([NH3+])C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc3cncn3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC[NH3+])NC2=O)[C@@H](C)CC)CS1
InChIInChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
InChIKeyCLKOFPXJLQSYAH-ABRJDSQDSA-N
ChEBI Ontology
Outgoing Relation(s)
bacitracin A zwitterion (CHEBI:184381) is a zwitterion (CHEBI:27369)
bacitracin A zwitterion (CHEBI:184381) is tautomer of bacitracin (CHEBI:28669)
Incoming Relation(s)
bacitracin (CHEBI:28669) is tautomer of bacitracin A zwitterion (CHEBI:184381)
UniProt Name  Source
bacitracin AUniProt
Manual XrefsDatabases
CPD-19353MetaCyc