Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027504
PROPERTIES
| NPAID | NPA027504 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-WA |
| FORMULA | C50H64N8O12 |
| MOLECULAR WEIGHT (Da) | 969.1060 |
| ACCURATE MASS (Da) | 968.4644 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. CAWBG11 |
| InChIKey | YHSLBZZOBKSXCV-RQZXCYPXSA-N |
| InChI | InChI=1S/C50H64N8O12/c1-27(22-28(2)41(70-8)23-33-14-10-9-11-15-33)18-19-36-29(3)44(61)55-38(49(66)67)20-21-43(60)58(7)32(6)47(64)53-31(5)46(63)56-39(24-34-26-51-37-17-13-12-16-35(34)37)48(65)57-40(50(68)69)25-42(59)52-30(4)45(62)54-36/h9-19,22,26,28-31,36,38-41,51H,6,20-21,23-25H2,1-5,7-8H3,(H,52,59)(H,53,64)(H,54,62)(H,55,61)(H,56,63)(H,57,65)(H,66,67)(H,68,69)/b19-18+,27-22+/t28-,29-,30-,31+,36-,38+,39-,40+,41-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](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 | 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 |
