CHEBI:184381 - bacitracin A zwitterion

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name bacitracin A zwitterion
ChEBI ID CHEBI:184381
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C66H103N17O16S
Net Charge 0
Average Mass 1422.710
Monoisotopic Mass 1421.74894
InChI InChI=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
InChIKey CLKOFPXJLQSYAH-ABRJDSQDSA-N
SMILES [C@@H]1(C(N[C@H](CC=2C=CC=CC2)C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(NCCCC[C@@H](C(N[C@@H](C(N1)=O)CCC[NH3+])=O)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H]3N=C(SC3)[C@H]([C@H](CC)C)[NH3+])=O)CC(C)C)=O)CCC([O-])=O)=O)[C@@H](C)CC)=O)=O)CC(N)=O)=O)CC(=O)[O-])=O)CC4=CNC=N4)=O)[C@@H](C)CC
ChEBI Ontology
Outgoing bacitracin A zwitterion (CHEBI:184381) is a zwitterion (CHEBI:27369)
bacitracin A zwitterion (CHEBI:184381) is tautomer of bacitracin (CHEBI:28669)
Incoming bacitracin (CHEBI:28669) is tautomer of bacitracin A zwitterion (CHEBI:184381)
Synonym Source
bacitracin A UniProt
Manual Xref Database
CPD-19353 MetaCyc accession
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