Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000627
PROPERTIES
| NPAID | NPA000627 |
|---|---|
| CLUSTER ID | 464 |
| NODE ID | 141 |
| NAME | Bacitracin B3 |
| FORMULA | C65H101N17O16S |
| MOLECULAR WEIGHT (Da) | 1408.6930 |
| ACCURATE MASS (Da) | 1407.7333 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | sp. SNA-60-367 |
| InChIKey | CEYNDZAWLQGMQR-QTFUODODSA-N |
| InChI | InChI=1S/C65H101N17O16S/c1-9-35(7)51(68)65-80-47(31-99-65)62(96)75-42(25-33(3)4)57(91)74-41(21-22-49(84)85)56(90)81-52(34(5)6)63(97)70-24-15-14-19-39-54(88)72-40(20-16-23-66)55(89)82-53(36(8)10-2)64(98)79-43(26-37-17-12-11-13-18-37)58(92)76-44(27-38-30-69-32-71-38)59(93)78-46(29-50(86)87)61(95)77-45(28-48(67)83)60(94)73-39/h11-13,17-18,30,32-36,39-47,51-53H,9-10,14-16,19-29,31,66,68H2,1-8H3,(H2,67,83)(H,69,71)(H,70,97)(H,72,88)(H,73,94)(H,74,91)(H,75,96)(H,76,92)(H,77,95)(H,78,93)(H,79,98)(H,81,90)(H,82,89)(H,84,85)(H,86,87)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-/m0/s1 |
| SMILES | CC[C@H](C)[C@H]1C(=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)N1)CCCN)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4 |
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 |
