Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000461
PROPERTIES
| NPAID | NPA000461 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | [Ile7]-surfactin |
| FORMULA | C53H93N7O13 |
| MOLECULAR WEIGHT (Da) | 1036.3630 |
| ACCURATE MASS (Da) | 1035.6831 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | sp. SNA-60-367 |
| InChIKey | JNNXJHQKBJBXQH-RBBWHCKKSA-N |
| InChI | InChI=1S/C53H93N7O13/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-42(61)54-37(23-24-43(62)63)47(66)55-38(25-31(4)5)48(67)56-39(26-32(6)7)50(69)59-45(34(10)11)52(71)58-41(29-44(64)65)49(68)57-40(27-33(8)9)51(70)60-46/h30-41,45-46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,62,63)(H,64,65)/t35-,36?,37-,38-,39+,40+,41-,45-,46-/m0/s1 |
| SMILES | CC[C@H](C)[C@H]1C(=O)OC(CC(=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)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O)CCCCCCCCCC(C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Itokawa, H; Miyashita, T; Morita, H; Takeya, K; Hirano, T; Homma, M; Oka, K Structural and conformational studies of [Ile7] and [Leu7]surfactins from Bacillus subtilis natto Chemical and Pharmaceutical Bulletin 1994 42 (3) 604-607. | ||
|---|---|---|---|
| DOI | 10.1248/cpb.42.604 | PMID | 8004708 |
