Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027546
PROPERTIES
| NPAID | NPA027546 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-LHar |
| FORMULA | C50H76N10O12 |
| MOLECULAR WEIGHT (Da) | 1009.2160 |
| ACCURATE MASS (Da) | 1008.5644 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Oscillatoria |
| ORIGIN SPECIES | tenuis E6 |
| InChIKey | HMGQXYULLUEIPT-AFQNMZSJSA-N |
| InChI | InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-14-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(72-10)26-34-16-12-11-13-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h11-13,16-17,19-20,25,27,29-32,35-39,41H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCCN=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 | Brittain S; Mohamed ZA; Wang J; Lehmann VK; Carmichael WW; Rinehart KL Isolation and characterization of microcystins from a river nile strain of Oscillatoria tenuis Agardh ex Gomont. Toxicon 2000 38 (12) 1759-1771. | ||
|---|---|---|---|
| DOI | 10.1016/s0041-0101(00)00105-7 | PMID | 10858515 |
