Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027502
PROPERTIES
| NPAID | NPA027502 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-RAba |
| FORMULA | C46H68N10O12 |
| MOLECULAR WEIGHT (Da) | 953.1080 |
| ACCURATE MASS (Da) | 952.5018 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. CAWBG11 |
| InChIKey | BIUWGLKOUISESS-LQCHMJEGSA-N |
| InChI | InChI=1S/C46H68N10O12/c1-9-31-42(62)52-32(18-17-25(2)22-26(3)36(68-8)23-30-14-11-10-12-15-30)27(4)39(59)54-34(44(64)65)19-20-38(58)56(7)29(6)41(61)50-28(5)40(60)53-33(16-13-21-49-46(47)48)43(63)55-35(45(66)67)24-37(57)51-31/h10-12,14-15,17-18,22,26-28,31-36H,6,9,13,16,19-21,23-24H2,1-5,7-8H3,(H,50,61)(H,51,57)(H,52,62)(H,53,60)(H,54,59)(H,55,63)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CC)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 | Puddick J; Prinsep MR; Wood SA; Kaufononga SA; Cary SC; Hamilton DP High levels of structural diversity observed in microcystins from Microcystis CAWBG11 and characterization of six new microcystin congeners. Marine Drugs 2014 12 (11) 5372-5395. | ||
|---|---|---|---|
| DOI | 10.3390/md12115372 | PMID | 25402827 |
