Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027545
PROPERTIES
| NPAID | NPA027545 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-LL |
| FORMULA | C48H71N7O12 |
| MOLECULAR WEIGHT (Da) | 938.1330 |
| ACCURATE MASS (Da) | 937.5161 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa B2666 |
| InChIKey | XJIZHUWILPFIOA-IHYVCQHASA-N |
| InChI | InChI=1S/C48H71N7O12/c1-26(2)21-36-45(61)51-34(18-17-28(5)23-29(6)39(67-11)24-33-15-13-12-14-16-33)30(7)42(58)52-35(47(63)64)19-20-41(57)55(10)32(9)44(60)49-31(8)43(59)53-37(22-27(3)4)46(62)54-38(48(65)66)25-40(56)50-36/h12-18,23,26-27,29-31,34-39H,9,19-22,24-25H2,1-8,10-11H3,(H,49,60)(H,50,56)(H,51,61)(H,52,58)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,28-23+/t29-,30-,31+,34-,35+,36-,37-,38+,39-/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)CC(=O)N[C@@H](CC(C)C)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 | Diehnelt, Chris W.; Dugan, Nicholas R.; Peterman, Scott M.; Budde, William L. Identification of Microcystin Toxins from a Strain of Microcystis aeruginosa by Liquid Chromatography Introduction into a Hybrid Linear Ion Trap-Fourier Transform Ion Cyclotron Resonance Mass Spectrometer Analytical Chemistry 2006 78 (2) 501-512. | ||
|---|---|---|---|
| DOI | 10.1021/ac051556d | PMID | - |
