Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027542
PROPERTIES
| NPAID | NPA027542 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-HtyR |
| FORMULA | C52H72N10O13 |
| MOLECULAR WEIGHT (Da) | 1045.2050 |
| ACCURATE MASS (Da) | 1044.5280 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | sp. flos-aquae NRC 525-17 |
| InChIKey | BTHUKOWVYGPUOP-QDFQMAEMSA-N |
| InChI | InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCC2=CC=C(O)C=C2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)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 | Harada K; Ogawa K; Kimura Y; Murata H; Suzuki M; Thorn PM; Evans WR; Carmichael WW Microcystins from Anabaena flos-aquae NRC 525-17. Chemical Research in Toxicology 1991 4 (5) 535-540. | ||
|---|---|---|---|
| DOI | 10.1021/tx00023a008 | PMID | 1793802 |
