Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020235
PROPERTIES
| NPAID | NPA020235 |
|---|---|
| CLUSTER ID | 6439 |
| NODE ID | 143 |
| NAME | Pinensin A |
| FORMULA | C93H137N27O28S2 |
| MOLECULAR WEIGHT (Da) | 2145.4140 |
| ACCURATE MASS (Da) | 2143.9568 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Chitinophaga |
| ORIGIN SPECIES | pinensis |
| InChIKey | XTTVRTRTRBWWOP-SKCHWBJJSA-N |
| InChI | InChI=1S/C93H137N27O28S2/c1-16-43(10)70-88(142)114-62(84(138)103-46(13)93(147)148)36-149-47(14)72-90(144)112-61(31-68(126)127)82(136)111-60(30-67(124)125)81(135)108-56(23-24-66(122)123)75(129)98-35-65(121)104-58(28-50-33-96-39-100-50)80(134)109-57(26-41(6)7)79(133)113-63(85(139)106-53(18-3)76(130)105-55(20-5)78(132)116-71(44(11)17-2)89(143)117-70)37-150-48(15)73(91(145)115-69(42(8)9)87(141)102-45(12)74(128)118-72)119-83(137)59(29-51-34-97-40-101-51)110-77(131)54(19-4)107-86(140)64-22-21-25-120(64)92(146)52(94)27-49-32-95-38-99-49/h18-20,32-34,38-48,52,56-64,69-73H,16-17,21-31,35-37,94H2,1-15H3,(H,95,99)(H,96,100)(H,97,101)(H,98,129)(H,102,141)(H,103,138)(H,104,121)(H,105,130)(H,106,139)(H,107,140)(H,108,135)(H,109,134)(H,110,131)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,115,145)(H,116,132)(H,117,143)(H,118,128)(H,119,137)(H,122,123)(H,124,125)(H,126,127)(H,147,148)/b53-18-,54-19-,55-20-/t43-,44-,45-,46-,47+,48-,52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73+/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)N[C@@H](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 |
