Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA004192
PROPERTIES
| NPAID | NPA004192 |
|---|---|
| CLUSTER ID | 2210 |
| NODE ID | 1757 |
| NAME | Clonostachin B |
| FORMULA | C79H136N14O25 |
| MOLECULAR WEIGHT (Da) | 1682.0300 |
| ACCURATE MASS (Da) | 1680.9801 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Bionectria |
| ORIGIN SPECIES | sp. (MSX 47401) |
| InChIKey | DQJJFHGENNOEQH-PREXDMPBSA-N |
| InChI | InChI=1S/C79H136N14O25/c1-22-42(11)56(65(110)118-58(55(102)39-95)57(103)54(101)38-94)82-67(112)75(17,23-2)87-64(109)53-33-47(100)37-93(53)72(117)79(21,27-6)89-68(113)76(18,24-3)88-66(111)73(13,14)84-63(108)52-32-46(99)36-92(52)71(116)78(20,26-5)86-60(105)49(29-41(9)10)81-62(107)51-31-45(98)35-91(51)70(115)77(19,25-4)85-59(104)48(28-40(7)8)80-61(106)50-30-44(97)34-90(50)69(114)74(15,16)83-43(12)96/h40-42,44-58,94-95,97-103H,22-39H2,1-21H3,(H,80,106)(H,81,107)(H,82,112)(H,83,96)(H,84,108)(H,85,104)(H,86,105)(H,87,109)(H,88,111)(H,89,113)/t42-,44+,45+,46+,47+,48-,49-,50-,51-,52-,53-,54?,55?,56+,57?,58?,75+,76+,77-,78+,79+/m0/s1 |
| SMILES | CC[C@H](C)[C@H](C(=O)OC(C(CO)O)C(C(CO)O)O)NC(=O)[C@@](C)(CC)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@](C)(CC)NC(=O)[C@@](C)(CC)NC(=O)C(C)(C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4C[C@H](CN4C(=O)C(C)(C)NC(=O)C)O)O)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Figueroa, Mario; Raja, Huzefa; Falkinham, Joseph O.; Adcock, Audrey F.; Kroll, David J.; Wani, Mansukh C.; Pearce, Cedric J.; Oberlies, Nicholas H. Peptaibols, tetramic acid derivatives, isocoumarins, and sesquiterpenes from a bionectria sp. (MSX 47401) Journal of Natural Products 2013 76 (6) 1007-1015. | ||
|---|---|---|---|
| DOI | 10.1021/np3008842 | PMID | 23806109 |
