Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000001689 | Gold | 1 |
| CCMSLIB00000001690 | Gold | 1 |
| CCMSLIB00000001692 | Gold | 1 |
COMPOUND NPA027380
PROPERTIES
| NPAID | NPA027380 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Portoamide B |
| FORMULA | C73H107N13O21 |
| MOLECULAR WEIGHT (Da) | 1502.7290 |
| ACCURATE MASS (Da) | 1501.7704 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Oscillatoria |
| ORIGIN SPECIES | sp. LEGE 5292 |
| InChIKey | XCGGFKXEWPNQFS-ABXPXLQLSA-N |
| InChI | InChI=1S/C73H107N13O21/c1-9-40(5)60-68(101)80-51(38-87)65(98)76-47(10-2)64(97)82-61(41(6)88)69(102)78-49(27-24-43-17-12-11-13-18-43)71(104)85-31-14-19-52(85)66(99)79-50(35-46(36-57(92)56(91)33-39(3)4)107-73(106)55(83(8)42(7)89)34-44-22-25-45(90)26-23-44)62(95)70(103)77-48(28-29-58(74)93)63(96)75-37-59(94)84-30-16-21-54(84)72(105)86-32-15-20-53(86)67(100)81-60/h10-13,17-18,22-23,25-26,39-41,46,48-57,60-62,87-88,90-92,95H,9,14-16,19-21,24,27-38H2,1-8H3,(H2,74,93)(H,75,96)(H,76,98)(H,77,103)(H,78,102)(H,79,99)(H,80,101)(H,81,100)(H,82,97)/b47-10+/t40-,41+,46?,48+,49+,50?,51-,52-,53-,54-,55-,56?,57?,60+,61-,62?/m0/s1 |
| SMILES | C/C=C1/NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Leão PN; Pereira AR; Liu WT; Ng J; Pevzner PA; Dorrestein PC; König GM; Vasconcelos VM; Gerwick WH Synergistic allelochemicals from a freshwater cyanobacterium. Proceedings of the National Academy of Sciences of the United States of America 2010 107 (25) 11183-11188. | ||
|---|---|---|---|
| DOI | 10.1073/pnas.0914343107 | PMID | 20534563 |
