Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028739
PROPERTIES
| NPAID | NPA028739 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Met1,D-Asp3]MC-LR |
| FORMULA | C50H76N10O12S |
| MOLECULAR WEIGHT (Da) | 1041.2830 |
| ACCURATE MASS (Da) | 1040.5365 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Phormidium |
| ORIGIN SPECIES | sp. DVL1003c |
| InChIKey | AKMHMZBZMVAHQA-OWQGMYRZSA-N |
| InChI | InChI=1S/C50H76N10O12S/c1-28(2)24-38-47(67)59-39(49(70)71)27-41(61)54-35(16-13-22-53-50(51)52)45(65)55-34(18-17-29(3)25-30(4)40(72-8)26-33-14-11-10-12-15-33)31(5)43(63)57-37(48(68)69)19-20-42(62)60(7)32(6)44(64)56-36(21-23-73-9)46(66)58-38/h10-12,14-15,17-18,25,28,30-31,34-40H,6,13,16,19-24,26-27H2,1-5,7-9H3,(H,54,61)(H,55,65)(H,56,64)(H,57,63)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b18-17+,29-25+/t30-,31-,34-,35-,36+,37+,38-,39+,40-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Shishido TK; Kaasalainen U; Fewer DP; Rouhiainen L; Jokela J; Wahlsten M; Fiore MF; Yunes JS; Rikkinen J; Sivonen K Convergent evolution of [D-Leucine(1)] microcystin-LR in taxonomically disparate cyanobacteria. BMC Evolutionary Biology 2013 13 86. | ||
|---|---|---|---|
| DOI | 10.1186/1471-2148-13-86 | PMID | 23601305 |
