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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: | 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. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. |
| 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 |
|---|