Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020236
PROPERTIES
| NPAID | NPA020236 |
|---|---|
| CLUSTER ID | 6439 |
| NODE ID | 143 |
| NAME | Pinensin B |
| FORMULA | C90H132N26O27S2 |
| MOLECULAR WEIGHT (Da) | 2074.3350 |
| ACCURATE MASS (Da) | 2072.9197 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Chitinophaga |
| ORIGIN SPECIES | pinensis |
| InChIKey | ZZKXLMIYEUNQFX-JJYMQDPISA-N |
| InChI | InChI=1S/C90H132N26O27S2/c1-15-42(10)68-85(137)110-61(90(142)143)36-145-45(13)70-87(139)108-59(30-66(122)123)80(132)107-58(29-65(120)121)79(131)104-54(22-23-64(118)119)73(125)95-34-63(117)100-56(27-48-32-93-38-97-48)78(130)105-55(25-40(6)7)77(129)109-60(82(134)102-51(17-3)74(126)101-53(19-5)76(128)112-69(43(11)16-2)86(138)113-68)35-144-46(14)71(88(140)111-67(41(8)9)84(136)99-44(12)72(124)114-70)115-81(133)57(28-49-33-94-39-98-49)106-75(127)52(18-4)103-83(135)62-21-20-24-116(62)89(141)50(91)26-47-31-92-37-96-47/h17-19,31-33,37-46,50,54-62,67-71H,15-16,20-30,34-36,91H2,1-14H3,(H,92,96)(H,93,97)(H,94,98)(H,95,125)(H,99,136)(H,100,117)(H,101,126)(H,102,134)(H,103,135)(H,104,131)(H,105,130)(H,106,127)(H,107,132)(H,108,139)(H,109,129)(H,110,137)(H,111,140)(H,112,128)(H,113,138)(H,114,124)(H,115,133)(H,118,119)(H,120,121)(H,122,123)(H,142,143)/b51-17-,52-18-,53-19-/t42-,43-,44-,45+,46-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-,70-,71+/m0/s1 |
| SMILES | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS[C@@H]([C@H]2C(=O)N[C@H](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](CS[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C)C(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)/C(=C/C)/NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)N)C)C(=O)N/C(=C\C)/C(=O)N/C(=C\C)/C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)CC(C)C)CC6=CN=CN6)CCC(=O)O)CC(=O)O)CC(=O)O)C)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Mohr, Kathrin I.; Volz, Carsten; Jansen, Rolf; Wray, Victor; Hoffmann, Judith; Bernecker, Steffen; Wink, Joachim; Gerth, Klaus; Stadler, Marc; Müller, Rolf Pinensins: The First Antifungal Lantibiotics Angewandte Chemie International Edition 2015 54 (38) 11254-11258. | ||
|---|---|---|---|
| DOI | 10.1002/anie.201500927 | PMID | 26211520 |
