Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000577806 | Gold | 3 |
COMPOUND NPA020327
PROPERTIES
| NPAID | NPA020327 |
|---|---|
| CLUSTER ID | 262 |
| NODE ID | 141 |
| NAME | Tolaasin I |
| FORMULA | C94H163N21O25 |
| MOLECULAR WEIGHT (Da) | 1987.4600 |
| ACCURATE MASS (Da) | 1986.2129 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Pseudomonas |
| ORIGIN SPECIES | tolaasii |
| InChIKey | PQXDAQPDGVWOTE-ZJOVYRACSA-N |
| InChI | InChI=1S/C94H163N21O25/c1-21-25-26-30-56(119)44-70(121)98-58(24-4)93(138)115-39-29-32-68(115)86(131)107-66(45-117)84(129)105-64(42-48(7)8)82(127)110-72(51(13)14)89(134)108-67(46-118)85(130)106-65(43-49(9)10)83(128)111-74(53(17)18)90(135)112-73(52(15)16)88(133)101-59(33-34-69(97)120)78(123)104-63(41-47(5)6)81(126)109-71(50(11)12)87(132)99-57(23-3)77(122)114-76-55(20)140-94(139)62(31-27-28-37-95)103-79(124)60(35-38-96)100-80(125)61(36-40-116)102-91(136)75(54(19)22-2)113-92(76)137/h23-24,47-56,59-68,71-76,116-119H,21-22,25-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,132)(H,100,125)(H,101,133)(H,102,136)(H,103,124)(H,104,123)(H,105,129)(H,106,130)(H,107,131)(H,108,134)(H,109,126)(H,110,127)(H,111,128)(H,112,135)(H,113,137)(H,114,122)/b57-23-,58-24-/t54-,55+,56?,59+,60+,61-,62-,63-,64+,65+,66+,67+,68-,71+,72+,73-,74+,75-,76+/m0/s1 |
| SMILES | O=C(/C(NC([C@H](NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H](NC([C@H]1N(CCC1)C(/C(NC(CC(O)CCCCC)=O)=C/C)=O)=O)CO)=O)CC(C)C)=O)C(C)C)=O)CO)=O)CC(C)C)=O)C(C)C)=O)C(C)C)=O)CCC(N)=O)=O)CC(C)C)=O)C(C)C)=O)=C/C)N[C@H]([C@H](OC([C@@H](N2)CCCCN)=O)C)C(N[C@H](C(N[C@@H](CCO)C(N[C@H](CCN)C2=O)=O)=O)[C@H](CC)C)=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Nutkins, JC; Mortishire-Smith, RJ; Packman, LC; Brodey, CL; Rainey, PB; Johnstone, K; Williams, DH Structure determination of tolaasin, an extracellular lipodepsipeptide produced by the mushroom pathogen, Pseudomonas tolaasii Paine Journal of the American Chemical Society 1991 113 (7) 2621-2627. | ||
|---|---|---|---|
| DOI | 10.1021/ja00007a040 | PMID | - |
