Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000075320 | Gold | 3!CCMSLIB00000075321 |
COMPOUND NPA024801
PROPERTIES
| NPAID | NPA024801 |
|---|---|
| CLUSTER ID | 7563 |
| NODE ID | 141 |
| NAME | Didemnin B |
| FORMULA | C57H89N7O15 |
| MOLECULAR WEIGHT (Da) | 1112.3730 |
| ACCURATE MASS (Da) | 1111.6417 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Tistrella |
| ORIGIN SPECIES | mobilis YIT 12409 |
| InChIKey | KYHUYMLIVQFXRI-SJPGYWQQSA-N |
| InChI | InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1 |
| SMILES | CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Moriya Tsukimoto; Masato Nagaoka; Yoshiyuki Shishido; Junji Fujimoto; Fukiko Nishisaka; Sachiko Matsumoto; Enjuro Harunari; Chiaki Imada; Takeshi Matsuzaki Bacterial Production of the Tunicate-Derived Antitumor Cyclic Depsipeptide Didemnin B Journal of Natural Products 2011 74 (11) 2329-2331. | ||
|---|---|---|---|
| DOI | 10.1021/np200543z | PMID | - |
