Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000557
PROPERTIES
| NPAID | NPA000557 |
|---|---|
| CLUSTER ID | 424 |
| NODE ID | 141 |
| NAME | Thuricin 439A |
| FORMULA | C79H130N22O22S2 |
| MOLECULAR WEIGHT (Da) | 1804.1750 |
| ACCURATE MASS (Da) | 1802.9171 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | thuringiensis B439 |
| InChIKey | LCBKCUWHVJLAKY-SWDWMASZSA-N |
| InChI | InChI=1S/C79H130N22O22S2/c1-34(2)23-48(71(115)88-42(16)67(111)92-50(31-102)69(113)84-27-54(105)83-28-56(107)95-60(37(7)8)77(121)97-58(35(3)4)65(81)109)91-76(120)62(39(11)12)100-78(122)63(40(13)14)101-79(123)64(44(18)103)96-57(108)30-85-70(114)51(32-124)93-66(110)41(15)87-55(106)29-86-74(118)59(36(5)6)98-73(117)52(33-125)94-68(112)43(17)89-75(119)61(38(9)10)99-72(116)49(90-53(104)25-80)24-45-26-82-47-22-20-19-21-46(45)47/h19-22,26,34-44,48-52,58-64,82,102-103,124-125H,23-25,27-33,80H2,1-18H3,(H2,81,109)(H,83,105)(H,84,113)(H,85,114)(H,86,118)(H,87,106)(H,88,115)(H,89,119)(H,90,104)(H,91,120)(H,92,111)(H,93,110)(H,94,112)(H,95,107)(H,96,108)(H,97,121)(H,98,117)(H,99,116)(H,100,122)(H,101,123)/t41-,42-,43-,44+,48-,49-,50-,51-,52-,58-,59-,60-,61-,62-,63-,64-/m0/s1 |
| SMILES | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CN)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(N)=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Ahern, Melissa; Verschueren, Saskia; Sinderen, Douwe Isolation and characterisation of a novel bacteriocin produced byBacillus thuringiensisstrain B439 FEMS Microbiology Letters 2003 220 (1) 127-131. | ||
|---|---|---|---|
| DOI | 10.1016/s0378-1097(03)00086-7 | PMID | - |
