Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA012970
PROPERTIES
| NPAID | NPA012970 |
|---|---|
| CLUSTER ID | 261 |
| NODE ID | 238 |
| NAME | Kocurin |
| FORMULA | C69H66N18O13S5 |
| MOLECULAR WEIGHT (Da) | 1515.7350 |
| ACCURATE MASS (Da) | 1514.3660 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Kocuria |
| ORIGIN SPECIES | palustris |
| InChIKey | WWWYMYPACSXBTM-GVYUJTEBSA-N |
| InChI | InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1 |
| SMILES | CC1=C2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C6=NC(=CS6)C7=NC(=CS7)C8=C(C=CC(=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(=N2)O1)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC(=O)N |
ORIGINAL ISOLATION REFERENCE
| CITATION | Martin, Jesus; Da Sousa, Thiciana S.; Crespo, Gloria; Palomo, Sara; Gonzalez, Ignacio; Tormo, Jose R.; De La Cruz, Mercedes; Anderson, Matthew; Hill, Russell T.; Vicente, Francisca; Genilloud, Olga; Reyes, Fernando Kocurin, the true structure of PM181104, an anti-methicillin-resistant Staphylococcus aureus (MRSA) thiazolyl peptide from the marine-derived bacterium Kocuria palustris Marine Drugs 2013 11 (2) 387-398. | ||
|---|---|---|---|
| DOI | 10.3390/md11020387 | PMID | 23380989 |
