Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000072257 | Gold | 3!CCMSLIB00000072258 |
| CCMSLIB00012161315 | Gold | 4 |
| CCMSLIB00012161308 | Gold | 4 |
| CCMSLIB00012161285 | Gold | 4 |
| CCMSLIB00012161319 | Gold | 4 |
| CCMSLIB00012161307 | Gold | 4 |
| CCMSLIB00012161320 | Gold | 4 |
| CCMSLIB00010001112 | Gold | 4 |
| CCMSLIB00010001105 | Gold | 4 |
| CCMSLIB00010001082 | Gold | 4 |
| CCMSLIB00010001116 | Gold | 4 |
| CCMSLIB00010001104 | Gold | 4 |
| CCMSLIB00010001117 | Gold | 4 |
COMPOUND NPA018495
PROPERTIES
| NPAID | NPA018495 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 26 |
| NAME | Surfactin |
| FORMULA | C52H91N7O13 |
| MOLECULAR WEIGHT (Da) | 1022.3360 |
| ACCURATE MASS (Da) | 1021.6675 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | sp. SNA-60-367 |
| InChIKey | AFWTZXXDGQBIKW-DZESRJJCSA-N |
| InChI | InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37-,38+,39+,40-,41-,45-/m0/s1 |
| SMILES | CCCCCCCCCCCC1CC(=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)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Kakinuma, Atsushi; Sugino, Hiromu; Isono, Masao; Tamura, Gakuzo; Arima, Kei Determination of fatty acid in surfactin and elucidation of the total structure of surfactin Agricultural and Biological Chemistry 1969 33 (6) 973-976. | ||
|---|---|---|---|
| DOI | 10.1080/00021369.1969.10859409 | PMID | - |
