Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA024615
PROPERTIES
| NPAID | NPA024615 |
|---|---|
| CLUSTER ID | 6511 |
| NODE ID | 141 |
| NAME | Ro 09‐0198 |
| FORMULA | C89H125N25O25S3 |
| MOLECULAR WEIGHT (Da) | 2041.3300 |
| ACCURATE MASS (Da) | 2039.8441 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptoverticillium |
| ORIGIN SPECIES | griseoverticillufumMAR 164C-MY6 |
| InChIKey | QJDWKBINWOWJNZ-XNGLKPBDSA-N |
| InChI | InChI=1S/C89H125N25O25S3/c1-43(2)66-84(133)109-59-41-140-40-58-79(128)108-60-42-142-45(4)68(86(135)105-55(75(124)110-66)34-48-22-12-7-13-23-48)111-76(125)54(33-47-20-10-6-11-21-47)104-82(131)61-26-17-31-114(61)65(118)38-98-72(121)53(32-46-18-8-5-9-19-46)103-78(127)57(106-80(60)129)36-95-29-15-14-24-52(87(136)137)102-85(134)67(112-77(126)56(35-63(92)116)99-64(117)37-97-83(132)69(113-81(59)130)70(119)88(138)139)44(3)141-39-49(90)71(120)100-50(25-16-30-96-89(93)94)73(122)101-51(74(123)107-58)27-28-62(91)115/h5-13,18-23,43-45,49-61,66-70,95,119H,14-17,24-42,90H2,1-4H3,(H2,91,115)(H2,92,116)(H,97,132)(H,98,121)(H,99,117)(H,100,120)(H,101,122)(H,102,134)(H,103,127)(H,104,131)(H,105,135)(H,106,129)(H,107,123)(H,108,128)(H,109,133)(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,136,137)(H,138,139)(H4,93,94,96)/t44-,45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,66-,67+,68+,69-,70-/m0/s1 |
| SMILES | C[C@H]1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4C(=O)N[C@@H](CS1)C(=O)N[C@@H](CNCCCC[C@H](NC(=O)[C@@H]([C@@H](SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCNC(=N)N)N)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@@H](C(=O)O)O)CC(=O)N)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Kessler, H; Steuernagel, S; Gillessen, D; Kamiyama, T Complete Sequence Determination and Localisation of One Imino and Three Sulfide Bridges of the NonadecapeptideRo 09-0198 by Homonuclear 2D-NMR Spectroscopy. The DQF-RELAYED-NOESY-Experiment Helvetica Chimica Acta 1987 70 (3) 726-741. | ||
|---|---|---|---|
| DOI | 10.1002/hlca.19870700322 | PMID | - |
