Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA024812
PROPERTIES
| NPAID | NPA024812 |
|---|---|
| CLUSTER ID | 7563 |
| NODE ID | 141 |
| NAME | Didemnin Y |
| FORMULA | C87H138N14O26 |
| MOLECULAR WEIGHT (Da) | 1796.1330 |
| ACCURATE MASS (Da) | 1794.9907 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Tistrella |
| ORIGIN SPECIES | mobilis |
| InChIKey | GXKAOWYTJPGGBI-BHTIDRDUSA-N |
| InChI | InChI=1S/C87H138N14O26/c1-16-18-19-20-21-24-54(102)44-69(107)91-56(31-35-66(88)104)77(113)92-57(32-36-67(89)105)78(114)93-58(33-37-68(90)106)79(115)94-59(34-38-70(108)109)86(122)126-52(12)82(118)100-39-22-25-61(100)84(120)98(13)63(42-47(5)6)80(116)97-73-51(11)125-87(123)64(43-53-27-29-55(124-15)30-28-53)99(14)85(121)62-26-23-40-101(62)83(119)60(41-46(3)4)95-76(112)50(10)74(111)75(48(7)8)127-71(110)45-65(103)72(49(9)17-2)96-81(73)117/h27-30,46-52,54,56-65,72-73,75,102-103H,16-26,31-45H2,1-15H3,(H2,88,104)(H2,89,105)(H2,90,106)(H,91,107)(H,92,113)(H,93,114)(H,94,115)(H,95,112)(H,96,117)(H,97,116)(H,108,109)/t49-,50-,51-,52-,54+,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,72-,73-,75-/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)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 |
