Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000424831 | Gold | 3 |
| CCMSLIB00000424832 | Gold | 3 |
COMPOUND NPA027260
PROPERTIES
| NPAID | NPA027260 |
|---|---|
| CLUSTER ID | 867 |
| NODE ID | 141 |
| NAME | Puwainaphycin B |
| FORMULA | C59H100N12O16 |
| MOLECULAR WEIGHT (Da) | 1233.5170 |
| ACCURATE MASS (Da) | 1232.7380 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | sp. BQ-16-1 |
| InChIKey | HPIOIUSFXDCSLD-DHWZEMBASA-N |
| InChI | InChI=1S/C59H100N12O16/c1-12-14-24-37(73)25-21-19-17-15-16-18-20-23-34(7)47-50(77)57(84)67-46(33(5)6)54(81)63-38(13-2)52(79)69-48(35(8)72)56(83)66-45(32(3)4)55(82)64-39(27-28-42(60)74)51(78)62-31-44(76)65-49(36(9)87-11)59(86)70(10)41(30-43(61)75)58(85)71-29-22-26-40(71)53(80)68-47/h13,32-36,39-41,45-50,72,77H,12,14-31H2,1-11H3,(H2,60,74)(H2,61,75)(H,62,78)(H,63,81)(H,64,82)(H,65,76)(H,66,83)(H,67,84)(H,68,80)(H,69,79)/b38-13+/t34-,35-,36?,39-,40-,41-,45-,46-,47+,48-,49-,50+/m0/s1 |
| SMILES | C/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@H](O)[C@@H]([C@@H](C)CCCCCCCCCC(=O)CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)OC)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)O)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Gregson J; Chen J; Patterson G; Moore R Structures of puwainaphycins A–E Tetrahedron 1992 48 (18) 3727-3734. | ||
|---|---|---|---|
| DOI | 10.1016/s0040-4020(01)92264-1 | PMID | - |
