Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA015756
PROPERTIES
| NPAID | NPA015756 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Asp3, ADMAdda5, Dhb7] microcystin HtyR |
| FORMULA | C53H72N10O14 |
| MOLECULAR WEIGHT (Da) | 1073.2150 |
| ACCURATE MASS (Da) | 1072.5229 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nostoc |
| ORIGIN SPECIES | sp. |
| InChIKey | QOBIMFYINUFCSC-AKJAINAWSA-N |
| InChI | InChI=1S/C53H72N10O14/c1-7-37-48(70)57-32(5)47(69)61-40(22-18-34-16-19-36(65)20-17-34)50(72)63-42(52(75)76)28-45(67)59-39(14-11-25-56-53(54)55)49(71)60-38(31(4)46(68)62-41(51(73)74)23-24-44(66)58-37)21-15-29(2)26-30(3)43(77-33(6)64)27-35-12-9-8-10-13-35/h7-10,12-13,15-17,19-21,26,30-32,38-43,65H,11,14,18,22-25,27-28H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+,37-7?/t30-,31-,32+,38-,39-,40-,41+,42+,43-/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)CCC3=CC=C(C=C3)O)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 | - |
