Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000054
PROPERTIES
| NPAID | NPA000054 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Asp3, ADMAdda5, Dhb7] microcystin RR |
| FORMULA | C49H73N13O13 |
| MOLECULAR WEIGHT (Da) | 1052.2010 |
| ACCURATE MASS (Da) | 1051.5451 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nostoc |
| ORIGIN SPECIES | sp. |
| InChIKey | XHKHVZRIQATICZ-RYPFVCKKSA-N |
| InChI | InChI=1S/C49H73N13O13/c1-7-32-43(68)56-29(5)42(67)60-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-11-21-54-48(50)51)44(69)59-33(28(4)41(66)61-36(46(71)72)19-20-39(64)57-32)18-17-26(2)23-27(3)38(75-30(6)63)24-31-13-9-8-10-14-31/h7-10,13-14,17-18,23,27-29,33-38H,11-12,15-16,19-22,24-25H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+,32-7?/t27-,28-,29+,33-,34-,35-,36+,37+,38-/m0/s1 |
| SMILES | CC=C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Beattie, Kenneth A.; Kaya, Kunimitsu; Sano, Tomoharu; Codd, Geoffrey A. Three dehydrobutyrine-containing microcystins from Nostoc Phytochemistry 1998 47 (7) 1289-1292. | ||
|---|---|---|---|
| DOI | 10.1016/s0031-9422(97)00769-3 | PMID | - |
