Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA007478
PROPERTIES
| NPAID | NPA007478 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Kawaguchipeptin A |
| FORMULA | C68H92N16O18 |
| MOLECULAR WEIGHT (Da) | 1421.5780 |
| ACCURATE MASS (Da) | 1420.6776 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa (NIES-88) |
| InChIKey | SZGKSIQFXTWZJY-XNLLDMJTSA-N |
| InChI | InChI=1S/C68H92N16O18/c1-32(2)18-20-67-28-47-61(99)78-45(31-85)59(97)81-54(35(7)86)64(102)82-22-12-17-46(82)63(101)84-48(29-68(21-19-33(3)4)37-14-9-11-16-39(37)80-66(68)84)60(98)76-40(23-34(5)6)56(94)74-41(24-49(69)87)55(93)72-30-52(90)73-43(27-53(91)92)58(96)75-42(25-50(70)88)57(95)77-44(26-51(71)89)62(100)83(47)65(67)79-38-15-10-8-13-36(38)67/h8-11,13-16,18-19,34-35,40-48,54,65-66,79-80,85-86H,12,17,20-31H2,1-7H3,(H2,69,87)(H2,70,88)(H2,71,89)(H,72,93)(H,73,90)(H,74,94)(H,75,96)(H,76,98)(H,77,95)(H,78,99)(H,81,97)(H,91,92)/t35-,40-,41+,42+,43+,44+,45+,46+,47+,48+,54+,65+,66+,67+,68+/m1/s1 |
| SMILES | C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=CC=CC=C54)CC=C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6[C@@H](C[C@@]7([C@H]6NC8=CC=CC=C87)CC=C(C)C)C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)N)CC(C)C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Ishida, Keishi; Matsuda, Hisashi; Murakami, Masahiro; Yamaguchi, Katsumi Kawaguchipeptin A, a novel cyclic undecapeptide from cyanobacterium Microcystis aeruginosa (NIES-88) Tetrahedron 1996 52 (27) 9025-9030. | ||
|---|---|---|---|
| DOI | 10.1016/0040-4020(96)00452-8 | PMID | - |
