Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00011428495 | Gold | 3 |
COMPOUND NPA028834
PROPERTIES
| NPAID | NPA028834 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-HtyR |
| FORMULA | C53H74N10O13 |
| MOLECULAR WEIGHT (Da) | 1059.2320 |
| ACCURATE MASS (Da) | 1058.5437 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | flos-aquae NRC 525-17 |
| InChIKey | YQFCSOPLXLDHPK-CWXGWYCISA-N |
| InChI | InChI=1S/C53H74N10O13/c1-29(27-30(2)42(76-8)28-36-13-10-9-11-14-36)16-22-38-31(3)45(66)61-41(51(72)73)24-25-43(65)63(7)34(6)48(69)57-33(5)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-44(52(74)75)32(4)46(67)59-39(49(70)58-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/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)[C@H](C)C(=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 |
