Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000593
PROPERTIES
| NPAID | NPA000593 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 48 |
| NAME | [D-Asp3,(Z)-Dhb7]Microcystin-LR |
| FORMULA | C49H74N10O12 |
| MOLECULAR WEIGHT (Da) | 995.1890 |
| ACCURATE MASS (Da) | 994.5488 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Oscillatoria |
| ORIGIN SPECIES | agardhii |
| InChIKey | UJXOFCVEZJEEPR-BCCFPGDPSA-N |
| InChI | InChI=1S/C49H74N10O12/c1-9-33-44(64)53-31(7)43(63)57-36(19-17-27(2)3)46(66)59-38(48(69)70)26-41(61)55-35(16-13-23-52-49(50)51)45(65)56-34(30(6)42(62)58-37(47(67)68)21-22-40(60)54-33)20-18-28(4)24-29(5)39(71-8)25-32-14-11-10-12-15-32/h9-12,14-15,18,20,24,27,29-31,34-39H,13,16-17,19,21-23,25-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b20-18+,28-24+,33-9-/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1 |
| SMILES | C/C=C\1/C(=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)/C)CCCN=C(N)N)C(=O)O)CCC(C)C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Sano, Tomoharu; Beattie, Kenneth A.; Codd, Geoffrey A.; Kaya, Kunimitsu Two (Z)-Dehydrobutyrine-Containing Microcystins from a Hepatotoxic Bloom of Oscillatoria agardhii from Soulseat Loch, Scotland Journal of Natural Products 1998 61 (6) 851-853. | ||
|---|---|---|---|
| DOI | 10.1021/np980047m | PMID | 9644085 |
