Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA024811
PROPERTIES
| NPAID | NPA024811 |
|---|---|
| CLUSTER ID | 7563 |
| NODE ID | 141 |
| NAME | Didemnin X |
| FORMULA | C82H130N12O24 |
| MOLECULAR WEIGHT (Da) | 1668.0020 |
| ACCURATE MASS (Da) | 1666.9321 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Tistrella |
| ORIGIN SPECIES | mobilis |
| InChIKey | BUHGEDVBBOQECR-HGESRAKOSA-N |
| InChI | InChI=1S/C82H130N12O24/c1-16-18-19-20-21-24-52(95)42-65(99)85-54(31-34-63(83)97)73(105)86-55(32-35-64(84)98)74(106)87-56(33-36-66(100)101)81(113)117-50(12)77(109)93-37-22-25-58(93)79(111)91(13)60(40-45(5)6)75(107)90-69-49(11)116-82(114)61(41-51-27-29-53(115-15)30-28-51)92(14)80(112)59-26-23-38-94(59)78(110)57(39-44(3)4)88-72(104)48(10)70(103)71(46(7)8)118-67(102)43-62(96)68(47(9)17-2)89-76(69)108/h27-30,44-50,52,54-62,68-69,71,95-96H,16-26,31-43H2,1-15H3,(H2,83,97)(H2,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,104)(H,89,108)(H,90,107)(H,100,101)/t47-,48-,49-,50-,52+,54-,55-,56-,57-,58-,59-,60+,61-,62-,68-,69-,71-/m0/s1 |
| SMILES | CCCCCCC[C@H](CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H]2[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C(=O)[C@@H](OC(=O)C[C@@H]([C@@H](NC2=O)[C@@H](C)CC)O)C(C)C)C)CC(C)C)C)CC4=CC=C(C=C4)OC)C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Xu Y; Kersten RD; Nam SJ; Lu L; Al-Suwailem AM; Zheng H; Fenical W; Dorrestein PC; Moore BS; Qian PY Bacterial biosynthesis and maturation of the didemnin anti-cancer agents. Journal of the American Chemical Society 2012 134 (20) 8625-8632. | ||
|---|---|---|---|
| DOI | 10.1021/ja301735a | PMID | 22458477 |
