CHEBI:76842 - vancomycin(1+)

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ChEBI Name vancomycin(1+) ChEBI ID CHEBI:76842 Definition An organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. 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 C66H76Cl2N9O24 Net Charge +1 Average Mass 1450.26100 Monoisotopic Mass 1448.43748 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 InChIKey MYPYJXKWCTUITO-LYRMYLQWSA-O 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@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 ChEBI Ontology Outgoing vancomycin(1+) (CHEBI:76842) is a organic cation (CHEBI:25697) vancomycin(1+) (CHEBI:76842) is conjugate acid of vancomycin (CHEBI:28001) Incoming vancomycin (CHEBI:28001) is conjugate base of vancomycin(1+) (CHEBI:76842) Synonym Source vancomycin UniProt Manual Xref Database CPD-12245 MetaCyc View more database links Last Modified 17 January 2014