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CHEBI:8349 - pradimicin A
| Formula | C40H44N2O18 |
| Net Charge | 0 |
| Average Mass | 840.788 |
| Monoisotopic Mass | 840.25891 |
| SMILES | CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C |
| InChI | InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1 |
| InChIKey | WPICPWIIIBCXCV-NJGWPHBESA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Actinomadura hibisca (ncbitaxon:68565) | - | DOI (10.1021/jo00272a013) | Strain: ATCC 53557 |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| pradimicin A (CHEBI:8349) has functional parent D-alanine (CHEBI:15570) |
| pradimicin A (CHEBI:8349) is a p-quinones (CHEBI:25830) |
| pradimicin A (CHEBI:8349) is a L-alanine derivative (CHEBI:83943) |
| pradimicin A (CHEBI:8349) is a aromatic ether (CHEBI:35618) |
| pradimicin A (CHEBI:8349) is a carboxylic acid (CHEBI:33575) |
| pradimicin A (CHEBI:8349) is a disaccharide derivative (CHEBI:63353) |
| pradimicin A (CHEBI:8349) is a polyphenol (CHEBI:26195) |
| pradimicin A (CHEBI:8349) is a pradimicin (CHEBI:83230) |
| pradimicin A (CHEBI:8349) is a secondary alcohol (CHEBI:35681) |
| IUPAC Name |
|---|
| (2R)-2-({[(5S,6S)-1,6,9,14-tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid |
| Manual Xrefs | Databases |
|---|---|
| C06784 | KEGG COMPOUND |
| Registry Numbers | Sources |
|---|---|
| Reaxys:4645458 | Reaxys |
| CAS:117704-65-1 | KEGG COMPOUND |
| CAS:117704-65-1 | ChemIDplus |
| Citations |
|---|