Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA006404
PROPERTIES
| NPAID | NPA006404 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3, Dhb7]microcystin-LR |
| FORMULA | C48H72N10O12 |
| MOLECULAR WEIGHT (Da) | 981.1620 |
| ACCURATE MASS (Da) | 980.5331 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Oscillatoria |
| ORIGIN SPECIES | agardhii |
| InChIKey | VDTOBYMILGRBLM-ZUCGMWCSSA-N |
| InChI | InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/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)CC(C)C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Sano, Tomoharu; Kaya, Kunimitsu Two new (E)-2-amino-2-butenoic acid (Dhb)-containing microcystins isolated from Oscillatoria agardhii Tetrahedron 1998 54 (3-4) 463-470. | ||
|---|---|---|---|
| DOI | 10.1016/s0040-4020(97)10291-5 | PMID | - |
