Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027486
PROPERTIES
| NPAID | NPA027486 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Gly1,D-Asp3,Dhb7]MC-LR |
| FORMULA | C47H70N10O12 |
| MOLECULAR WEIGHT (Da) | 967.1350 |
| ACCURATE MASS (Da) | 966.5175 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Cyanobacterium |
| ORIGIN SPECIES | sp. |
| InChIKey | JWJFTKPARURZJD-FZDKCKJMSA-N |
| InChI | InChI=1S/C47H70N10O12/c1-8-31-42(62)51-25-40(60)54-35(21-26(2)3)44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)55-32(29(6)41(61)56-34(45(65)66)18-19-38(58)52-31)17-16-27(4)22-28(5)37(69-7)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,26,28-29,32-37H,12,15,18-21,23-25H2,1-7H3,(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+,31-8-/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1 |
| SMILES | C/C=C1\NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Puddick J; Prinsep MR; Wood SA; Cary SC; Hamilton DP; Holland PT Further characterization of glycine-containing microcystins from the McMurdo dry Valleys of Antarctica. Toxins 2015 7 (2) 493-515. | ||
|---|---|---|---|
| DOI | 10.3390/toxins7020493 | PMID | 25675414 |
