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CHEBI:47395 - devancoaminyl vancomycin
| Formula | C59H62Cl2N8O22 |
| Net Charge | 0 |
| Average Mass | 1306.085 |
| Monoisotopic Mass | 1304.33557 |
| 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[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O |
| InChI | InChI=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 |
| InChIKey | QCHYVJAUGVHJHX-PZIRYZLHSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| devancoaminyl vancomycin (CHEBI:47395) has functional parent vancomycin aglycone (CHEBI:47724) |
| devancoaminyl vancomycin (CHEBI:47395) has role antimicrobial agent (CHEBI:33281) |
| devancoaminyl vancomycin (CHEBI:47395) has role bacterial metabolite (CHEBI:76969) |
| devancoaminyl vancomycin (CHEBI:47395) is a cyclic ether (CHEBI:37407) |
| devancoaminyl vancomycin (CHEBI:47395) is a glycopeptide (CHEBI:24396) |
| devancoaminyl vancomycin (CHEBI:47395) is a heterodetic cyclic peptide (CHEBI:24533) |
| devancoaminyl vancomycin (CHEBI:47395) is a monosaccharide derivative (CHEBI:63367) |
| devancoaminyl vancomycin (CHEBI:47395) is a organochlorine compound (CHEBI:36683) |
| devancoaminyl vancomycin (CHEBI:47395) is a polyphenol (CHEBI:26195) |
| devancoaminyl vancomycin (CHEBI:47395) is tautomer of devancoaminyl vancomycin zwitterion (CHEBI:75953) |
| Incoming Relation(s) |
| devancoaminyl vancomycin zwitterion (CHEBI:75953) is tautomer of devancoaminyl vancomycin (CHEBI:47395) |
| IUPAC Name |
|---|
| (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-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 |
|---|---|
| Desvancosaminyl Vancomycin | DrugBank |
| vancomycin pseudoaglycone | MetaCyc |
| pseudovancomycin | ChEBI |
| Citations |
|---|