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CHEBI:75953 - devancoaminyl vancomycin zwitterion

ChEBI IDCHEBI:75953
ChEBI Namedevancoaminyl vancomycin zwitterion
Stars
DefinitionA peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin.
Last Modified7 December 2013
SubmitterKAX
DownloadsMolfile
FormulaC59H62Cl2N8O22
Net Charge0
Average Mass1306.085
Monoisotopic Mass1304.33557
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[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1
InChIKeyQCHYVJAUGVHJHX-PZIRYZLHSA-N
ChEBI Ontology
Outgoing Relation(s)
devancoaminyl vancomycin zwitterion (CHEBI:75953) is a peptide zwitterion (CHEBI:60466)
devancoaminyl vancomycin zwitterion (CHEBI:75953) is tautomer of devancoaminyl vancomycin (CHEBI:47395)
Incoming Relation(s)
devancoaminyl vancomycin (CHEBI:47395) is tautomer of devancoaminyl vancomycin zwitterion (CHEBI:75953)
Synonym  Source
vancomycin pseudoaglyconeSUBMITTER
UniProt Name  Source
devancoaminyl-vancomycinUniProt
Manual XrefsDatabases
CPD-15744MetaCyc
Citations