Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA002170
PROPERTIES
| NPAID | NPA002170 |
|---|---|
| CLUSTER ID | 1210 |
| NODE ID | 1029 |
| NAME | Thalassospiramide A3 |
| FORMULA | C54H81N7O13 |
| MOLECULAR WEIGHT (Da) | 1036.2780 |
| ACCURATE MASS (Da) | 1035.5892 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Thalassospira |
| ORIGIN SPECIES | sp. CNJ-328 |
| InChIKey | FHLFFCATPDCXHT-KXITYYSLSA-N |
| InChI | InChI=1S/C54H81N7O13/c1-9-10-11-12-13-14-15-16-44(66)56-40(27-35-17-22-38(63)23-18-35)50(69)60-48(33(4)5)52(71)57-41(30-62)43(65)29-46(68)59-47(32(2)3)51(70)55-37-21-26-45(67)58-49(34(6)7)53(72)61(8)42(54(73)74-31-37)28-36-19-24-39(64)25-20-36/h17-26,32-34,37,40-43,47-49,62-65H,9-16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1 |
| SMILES | CCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=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 |
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 |
