Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA003850
PROPERTIES
| NPAID | NPA003850 |
|---|---|
| CLUSTER ID | 34 |
| NODE ID | 33 |
| NAME | Brasilibactin A |
| FORMULA | C42H67N5O10 |
| MOLECULAR WEIGHT (Da) | 802.0230 |
| ACCURATE MASS (Da) | 801.4888 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nocardia |
| ORIGIN SPECIES | brasiliensis IFM 0995 |
| InChIKey | GUHXRIXCLRPVPK-IBEZPRQKSA-N |
| InChI | InChI=1S/C42H67N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-37(31(2)38(50)43-34-20-17-19-28-47(55)41(34)52)57-42(53)35(21-16-18-27-46(54)30-48)44-39(51)36-29-56-40(45-36)32-23-25-33(49)26-24-32/h23-26,30-31,34-37,49,54-55H,3-22,27-29H2,1-2H3,(H,43,50)(H,44,51)/t31-,34-,35-,36-,37+/m1/s1 |
| SMILES | CCCCCCCCCCCCCCC[C@H](OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)[C@H]1COC(C2=CC=C(O)C=C2)=N1)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Tsuda, Masashi; Yamakawa, Masaaki; Oka, Seiko; Tanaka, Yasushi; Hoshino, Yasutake; Mikami, Yuzuru; Sato, Ayumi; Fujiwara, Hironori; Ohizumi, Yasushi; Kobayashi, Jun'ichi Brasilibactin A, a cytotoxic compound from actinomycete Nocardia brasiliensis Journal of Natural Products 2005 68 (3) 462-464. | ||
|---|---|---|---|
| DOI | 10.1021/np0496385 | PMID | 15787462 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CCCCCCCCCCCCCCCC(C(C)C(=O)N[C@@H]1CCCCN(C1=O)O)OC(=O)[C@@H](CCCCN(C=O)O)NC(=O)[C@H]2COC(=N2)C3=CC=C(C=C3)O | Tsuda, Masashi; Yamakawa, Masaaki; Oka, Seiko; Tanaka, Yasushi; Hoshino, Yasutake; Mikami, Yuzuru; Sato, Ayumi; Fujiwara, Hironori; Ohizumi, Yasushi; Kobayashi, Jun'ichi Brasilibactin A, a cytotoxic compound from actinomycete Nocardia brasiliensis Journal of Natural Products 2005 68 (3) 462-464. DOI: 10.1021/np0496385 PMID: 15787462 | ||
| 2 | CCCCCCCCCCCCCCC[C@H](OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)[C@H]1COC(C2=CC=C(O)C=C2)=N1)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O | Mitchell, Judith M; Shaw, Jared T Synthesis and stereochemical assignment of brasilibactin A. Organic Letters 2007 9 (9) 1679-81. DOI: 10.1021/ol070355o PMID: 17397172 | ||
