Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA009974
PROPERTIES
| NPAID | NPA009974 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Micropeptin 88-B |
| FORMULA | C53H74N8O16 |
| MOLECULAR WEIGHT (Da) | 1079.2150 |
| ACCURATE MASS (Da) | 1078.5223 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Cyanobacterium |
| ORIGIN SPECIES | sp. |
| InChIKey | YCVYNQFZZBCUTC-ZQKVBHRGSA-N |
| InChI | InChI=1S/C53H74N8O16/c1-8-13-39(63)54-37(26-32-16-18-33(62)19-17-32)47(69)57-36(52(74)75)20-23-40(64)58-44-30(6)77-53(76)43(29(5)9-2)59-48(70)38(27-31-14-11-10-12-15-31)60(7)51(73)45(28(3)4)61-41(65)24-21-35(50(61)72)56-46(68)34(55-49(44)71)22-25-42(66)67/h10-12,14-19,28-30,34-38,41,43-45,62,65H,8-9,13,20-27H2,1-7H3,(H,54,63)(H,55,71)(H,56,68)(H,57,69)(H,58,64)(H,59,70)(H,66,67)(H,74,75)/t29-,30+,34-,35?,36?,37-,38-,41+,43-,44-,45-/m0/s1 |
| SMILES | CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N[C@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N3[C@@H](CCC(C3=O)NC(=O)[C@@H](NC2=O)CCC(=O)O)O)C(C)C)C)CC4=CC=CC=C4)[C@@H](C)CC)C)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Ishida, Keishi; Matsuda, Hisashi; Murakami, Masahiro Micropeptins 88-A to 88-F, chymotrypsin inhibitors from the cyanobacterium Microcystis aeruginosa (NIES-88) Tetrahedron 1998 54 (21) 5545-5556. | ||
|---|---|---|---|
| DOI | 10.1016/s0040-4020(98)00242-7 | PMID | - |
