Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA012668
PROPERTIES
| NPAID | NPA012668 |
|---|---|
| CLUSTER ID | 1210 |
| NODE ID | 1029 |
| NAME | Thalassospiramide B1 |
| FORMULA | C56H83N7O14 |
| MOLECULAR WEIGHT (Da) | 1078.3150 |
| ACCURATE MASS (Da) | 1077.5998 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Thalassospira |
| ORIGIN SPECIES | sp. CNJ-328 |
| InChIKey | PUILMNOUWJCJQI-VXOBAHRMSA-N |
| InChI | InChI=1S/C56H83N7O14/c1-9-10-11-12-13-14-15-16-46(69)58-41(27-36-17-22-39(65)23-18-36)44(67)29-48(71)62-51(34(4)5)54(74)59-42(31-64)45(68)30-49(72)61-50(33(2)3)53(73)57-38-21-26-47(70)60-52(35(6)7)55(75)63(8)43(56(76)77-32-38)28-37-19-24-40(66)25-20-37/h14-15,17-26,33-35,38,41-45,50-52,64-68H,9-13,16,27-32H2,1-8H3,(H,57,73)(H,58,69)(H,59,74)(H,60,70)(H,61,72)(H,62,71)/b15-14-,26-21?/t38-,41+,42+,43+,44+,45+,50+,51+,52+/m1/s1 |
| SMILES | CCCCCC/C=C\CC(=O)N[C@@H](CC1=CC=C(C=C1)O)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]2COC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Ross, Avena C.; Xu, Ying; Lu, Liang; Kersten, Roland D.; Shao, Zongze; Al-Suwailem, Abdulaziz M.; Dorrestein, Pieter C.; Qian, Pei-Yuan; Moore, Bradley S. Biosynthetic multitasking facilitates thalassospiramide structural diversity in marine bacteria Journal of the American Chemical Society 2013 135 (3) 1155-1162. | ||
|---|---|---|---|
| DOI | 10.1021/ja3119674 | PMID | 23270364 |
