Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000577685 | Gold | 3 |
COMPOUND NPA010540
PROPERTIES
| NPAID | NPA010540 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | [Ile2,4,7]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 | OSAWXHGUPKHCMT-SCKMTRHSSA-N |
| InChI | InChI=1S/C52H91N7O13/c1-13-32(10)43-50(69)55-38(26-31(8)9)48(67)58-44(33(11)14-2)51(70)56-39(28-42(63)64)47(66)54-37(25-30(6)7)49(68)59-45(34(12)15-3)52(71)72-35(22-20-18-16-17-19-21-29(4)5)27-40(60)53-36(46(65)57-43)23-24-41(61)62/h29-39,43-45H,13-28H2,1-12H3,(H,53,60)(H,54,66)(H,55,69)(H,56,70)(H,57,65)(H,58,67)(H,59,68)(H,61,62)(H,63,64)/t32?,33?,34?,35?,36-,37-,38?,39+,43+,44+,45+/m1/s1 |
| SMILES | CCC(C)[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)OC(CC(=O)N[C@@H](C(=O)N1)CCC(=O)O)CCCCCCCC(C)C)C(C)CC)CC(C)C)CC(=O)O)C(C)CC)CC(C)C |
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 |
