Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00004679263 | Bronze | Iturin_A6_Dereplicator |
| CCMSLIB00000848328 | Gold | 1!CCMSLIB00000848329 |
| CCMSLIB00012132123 | Gold | 4 |
| CCMSLIB00009971920 | Gold | 4 |
COMPOUND NPA010931
PROPERTIES
| NPAID | NPA010931 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Iturin A6 |
| FORMULA | C50H78N12O14 |
| MOLECULAR WEIGHT (Da) | 1071.2440 |
| ACCURATE MASS (Da) | 1070.5760 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Unknown-fungus |
| ORIGIN SPECIES | sp. |
| InChIKey | KKIVMGDDVLIFLL-QOUWYBMRSA-N |
| InChI | InChI=1S/C50H78N12O14/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-43(69)56-34(24-40(52)66)45(71)58-33(22-29-15-17-31(64)18-16-29)44(70)59-35(25-41(53)67)46(72)57-32(19-20-39(51)65)50(76)62-21-11-14-38(62)49(75)60-36(26-42(54)68)47(73)61-37(27-63)48(74)55-30/h15-18,28,30,32-38,63-64H,3-14,19-27H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,74)(H,56,69)(H,57,72)(H,58,71)(H,59,70)(H,60,75)(H,61,73)/t30-,32+,33-,34+,35-,36-,37+,38+/m1/s1 |
| SMILES | CC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N |
ORIGINAL ISOLATION REFERENCE
| CITATION | Isogai, Akira; Takayama, Seiji; Murakoshi, Shigeo; Suzuki, Akinori Structure of β-amino acids in antibiotics iturin A Tetrahedron Letters 1982 23 (30) 3065-3068. | ||
|---|---|---|---|
| DOI | 10.1016/s0040-4039(00)87534-6 | PMID | - |
