Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA004180
PROPERTIES
| NPAID | NPA004180 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | [Ile4]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 | QEGFOSWCWBEMBL-HTDZGTMDSA-N |
| InChI | InChI=1S/C52H91N7O13/c1-13-34(12)45-51(70)57-40(28-44(63)64)49(68)55-38(24-31(6)7)48(67)58-41(26-33(10)11)52(71)72-35(20-18-16-14-15-17-19-29(2)3)27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(4)5)47(66)56-39(25-32(8)9)50(69)59-45/h29-41,45H,13-28H2,1-12H3,(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)/t34?,35?,36-,37+,38?,39?,40+,41?,45+/m1/s1 |
| SMILES | CCC(C)[C@H]1C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)OC(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N1)CC(C)C)CC(C)C)CCC(=O)O)CCCCCCCC(C)C)CC(C)C)CC(C)C)CC(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Grangemard, Isabelle; Peypoux, Françoise; Wallach, Jean; Das, Bhupesh C.; Labbé, Henri; Caille, Anita; Genest, Monique; Maget-Dana, Régine; Ptak, Marius; Bonmatin, Jean-Marc Lipopeptides with Improved Properties: Structure by NMR, Purification by HPLC and Structure-Activity Relationships of New Isoleucyl-rich Surfactins Journal of Peptide Science 1997 3 (2) 145-154. | ||
|---|---|---|---|
| DOI | 10.1002/(sici)1099-1387(199703)3:2<145::aid-psc96>3.0.co;2-y | PMID | 9230480 |
