Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA004201
PROPERTIES
| NPAID | NPA004201 |
|---|---|
| CLUSTER ID | 2222 |
| NODE ID | 1772 |
| NAME | Phormidolide |
| FORMULA | C65H105BrO12 |
| MOLECULAR WEIGHT (Da) | 1158.4470 |
| ACCURATE MASS (Da) | 1156.6789 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Phormidium |
| ORIGIN SPECIES | sp. |
| InChIKey | NKCNLPYUACMDHH-PMNWVCLESA-N |
| InChI | InChI=1S/C65H105BrO12/c1-16-17-18-19-20-21-22-23-24-25-26-27-28-32-60(69)72-51(39-48(6)55(43-66)71-15)40-53-49(7)54(76-63(10,11)75-53)42-58-62(8,9)57(77-64(12,13)78-58)37-47(5)36-56(68)65(14)59-41-52(74-65)35-46(4)33-45(3)34-50(67)31-29-30-44(2)38-61(70)73-59/h29-30,33,36,38,43,49-54,56-59,67-68H,3,6,16-28,31-32,34-35,37,39-42H2,1-2,4-5,7-15H3/b30-29+,44-38+,46-33+,47-36+,55-43+/t49-,50-,51+,52+,53+,54-,56+,57-,58+,59-,65-/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H](C[C@H]1[C@H]([C@H](OC(O1)(C)C)C[C@H]2C([C@H](OC(O2)(C)C)C/C(=C/[C@@H]([C@@]3([C@H]4C[C@@H](O3)C/C(=C/C(=C)C[C@@H](C/C=C/C(=C/C(=O)O4)/C)O)/C)C)O)/C)(C)C)C)CC(=C)/C(=C\Br)/OC |
ORIGINAL ISOLATION REFERENCE
| CITATION | Williamson, R. Thomas; Boulanger, Anna; Vulpanovici, Alexandra; Roberts, Mary A.; Gerwick, William H. Structure and absolute stereochemistry of phormidolide, a new toxic metabolite from the marine cyanobacterium Phormidium sp Journal of Organic Chemistry 2002 67 (23) 7927-7936. | ||
|---|---|---|---|
| DOI | 10.1021/jo020240s | PMID | 12423120 |
