EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:75954 - vancomycin aglycone zwitterion

Default Structure
ChEBI IDCHEBI:75954
ChEBI Namevancomycin aglycone zwitterion
Stars
DefinitionA peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone.
Last Modified20 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC53H52Cl2N8O17
Net Charge0
Average Mass1143.944
Monoisotopic Mass1142.28275
SMILESC[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=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
InChIKeyJHIKFOISFAQTJQ-YZANBJIASA-N
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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 XrefsDatabases
CPD-15745MetaCyc
Citations