CHEBI:75954 - vancomycin aglycone zwitterion

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name vancomycin aglycone zwitterion ChEBI ID CHEBI:75954 Definition A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone. Stars This entity has been manually annotated by the ChEBI Team. Submitter KAX Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C53H52Cl2N8O17 Net Charge 0 Average Mass 1143.92900 Monoisotopic Mass 1142.28275 InChI InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1 InChIKey JHIKFOISFAQTJQ-YZANBJIASA-N SMILES C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O)c(Cl)c2 ChEBI Ontology Outgoing vancomycin aglycone zwitterion (CHEBI:75954) is a peptide zwitterion (CHEBI:60466) vancomycin aglycone zwitterion (CHEBI:75954) is conjugate acid of vancomycin aglycone(1−) (CHEBI:77981) vancomycin aglycone zwitterion (CHEBI:75954) is tautomer of vancomycin aglycone (CHEBI:47724) Incoming vancomycin aglycone(1−) (CHEBI:77981) is conjugate base of vancomycin aglycone zwitterion (CHEBI:75954) vancomycin aglycone (CHEBI:47724) is tautomer of vancomycin aglycone zwitterion (CHEBI:75954) Manual Xref Database CPD-15745 MetaCyc View more database links Citation Type Source 11470430 PubMed citation SUBMITTER Last Modified 20 June 2014