Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000849049 | Gold | 1!CCMSLIB00000849050 |
COMPOUND NPA019264
PROPERTIES
| NPAID | NPA019264 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Iturin A4 |
| FORMULA | C49H76N12O14 |
| MOLECULAR WEIGHT (Da) | 1057.2170 |
| ACCURATE MASS (Da) | 1056.5604 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | sp. SNA-60-367 |
| InChIKey | VOKIDQKEGUPZBD-BKHQMSGASA-N |
| InChI | InChI=1S/C49H76N12O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)/t29-,31+,32-,33+,34-,35-,36+,37+/m1/s1 |
| SMILES | CC(C)CCCCCCCCC[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 | Gong, Meng; Wang, Jiang-Dong; Zhang, Jing; Yang, Hao; Lu, Xiao-Feng; Pei, Yan; Cheng, Jing-Qiu Study of the antifungal ability of Bacillus subtilis strain PY-1 in vitro and identification of its antifungal substance (iturin A) Acta Biochimica et Biophysica Sinica 2006 38 (4) 233-240. | ||
|---|---|---|---|
| DOI | 10.1111/j.1745-7270.2006.00157.x | PMID | 16604262 |
