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CHEBI:47724 - vancomycin aglycone
| Formula | C53H52Cl2N8O17 |
| Net Charge | 0 |
| Average Mass | 1143.944 |
| Monoisotopic Mass | 1142.28275 |
| SMILES | CN[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 |
| 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 |
| Roles Classification |
|---|
| Chemical Roles: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| vancomycin aglycone (CHEBI:47724) has role metabolite (CHEBI:25212) |
| vancomycin aglycone (CHEBI:47724) is a cyclic ether (CHEBI:37407) |
| vancomycin aglycone (CHEBI:47724) is a heterodetic cyclic peptide (CHEBI:24533) |
| vancomycin aglycone (CHEBI:47724) is a peptide antibiotic (CHEBI:25903) |
| vancomycin aglycone (CHEBI:47724) is a polyphenol (CHEBI:26195) |
| vancomycin aglycone (CHEBI:47724) is conjugate acid of vancomycin aglycone(1−) (CHEBI:77981) |
| vancomycin aglycone (CHEBI:47724) is tautomer of vancomycin aglycone zwitterion (CHEBI:75954) |
| Incoming Relation(s) |
| chloroeremomycin (CHEBI:29556) has functional parent vancomycin aglycone (CHEBI:47724) |
| chloroorienticin B (CHEBI:76058) has functional parent vancomycin aglycone (CHEBI:47724) |
| devancoaminyl vancomycin (CHEBI:47395) has functional parent vancomycin aglycone (CHEBI:47724) |
| oritavancin (CHEBI:82699) has functional parent vancomycin aglycone (CHEBI:47724) |
| vancomycin (CHEBI:28001) has functional parent vancomycin aglycone (CHEBI:47724) |
| vancomycin aglycone(1−) (CHEBI:77981) is conjugate base of vancomycin aglycone (CHEBI:47724) |
| vancomycin aglycone zwitterion (CHEBI:75954) is tautomer of vancomycin aglycone (CHEBI:47724) |
| IUPAC Name |
|---|
| (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid |
| Synonyms | Source |
|---|---|
| Balhimycin aglycon | ChemIDplus |
| Aglucovancomycin B | ChemIDplus |
| Manual Xrefs | Databases |
|---|---|
| CPD-15745 | MetaCyc |
| Registry Numbers | Sources |
|---|---|
| Reaxys:6049255 | Reaxys |
| CAS:82198-76-3 | ChemIDplus |
| Citations |
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