Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA001317
PROPERTIES
| NPAID | NPA001317 |
|---|---|
| CLUSTER ID | 464 |
| NODE ID | 141 |
| NAME | Bacitracin D3 |
| FORMULA | C64H99N17O16S |
| MOLECULAR WEIGHT (Da) | 1394.6660 |
| ACCURATE MASS (Da) | 1393.7176 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | sp. SNA-60-367 |
| InChIKey | BXTZVCXSRGKSMO-NXISNYNLSA-N |
| InChI | InChI=1S/C64H99N17O16S/c1-9-35(8)50(67)64-79-46(30-98-64)61(95)74-41(24-32(2)3)56(90)73-40(20-21-48(83)84)55(89)80-51(33(4)5)62(96)69-23-14-13-18-38-53(87)71-39(19-15-22-65)54(88)81-52(34(6)7)63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,89)(H,81,88)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1 |
| SMILES | CC[C@H](C)[C@@H](C1=N[C@@H](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)N |
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 |
