Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA012469
PROPERTIES
| NPAID | NPA012469 |
|---|---|
| CLUSTER ID | 464 |
| NODE ID | 141 |
| NAME | Bacitracin I3 |
| FORMULA | C64H94N16O17S |
| MOLECULAR WEIGHT (Da) | 1391.6180 |
| ACCURATE MASS (Da) | 1390.6704 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | sp. SNA-60-367 |
| InChIKey | DDPOBBZQZVVEQX-VQKFMQNUSA-N |
| InChI | InChI=1S/C64H94N16O17S/c1-9-35(8)52(86)64-78-46(30-98-64)61(95)73-41(24-32(2)3)56(90)72-40(20-21-48(82)83)55(89)79-50(33(4)5)62(96)68-23-14-13-18-38-53(87)70-39(19-15-22-65)54(88)80-51(34(6)7)63(97)77-42(25-36-16-11-10-12-17-36)57(91)74-43(26-37-29-67-31-69-37)58(92)76-45(28-49(84)85)60(94)75-44(27-47(66)81)59(93)71-38/h10-12,16-17,29-35,38-45,50-51H,9,13-15,18-28,65H2,1-8H3,(H2,66,81)(H,67,69)(H,68,96)(H,70,87)(H,71,93)(H,72,90)(H,73,95)(H,74,91)(H,75,94)(H,76,92)(H,77,97)(H,79,89)(H,80,88)(H,82,83)(H,84,85)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,50-,51-/m0/s1 |
| SMILES | CC[C@H](C)C(=O)C1=NC(=CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCCCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4)C(C)C)CCCN |
ORIGINAL ISOLATION REFERENCE
| CITATION | Ikai; Oka; Hayakawa; Matsumoto; Saito; Harada -i.; Mayumi; Suzuki Total structures and antimicrobial activity of bacitracin minor components Journal of Antibiotics 1995 48 (3) 233-242. | ||
|---|---|---|---|
| DOI | 10.7164/antibiotics.48.233 | PMID | 7730158 |
