Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027558
PROPERTIES
| NPAID | NPA027558 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | MC-HarHar |
| FORMULA | C51H79N13O12 |
| MOLECULAR WEIGHT (Da) | 1066.2720 |
| ACCURATE MASS (Da) | 1065.5971 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | FNBUXGYDJOQZPB-IBUOYHJBSA-N |
| InChI | InChI=1S/C51H79N13O12/c1-28(26-29(2)39(76-8)27-34-16-10-9-11-17-34)20-21-35-30(3)42(66)62-38(48(72)73)22-23-40(65)64(7)33(6)45(69)58-32(5)44(68)61-37(19-13-15-25-57-51(54)55)47(71)63-41(49(74)75)31(4)43(67)60-36(46(70)59-35)18-12-14-24-56-50(52)53/h9-11,16-17,20-21,26,29-32,35-39,41H,6,12-15,18-19,22-25,27H2,1-5,7-8H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,71)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b21-20+,28-26+/t29-,30-,31-,32+,35-,36-,37-,38+,39-,41+/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCCN=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 | Frias HV; Mendes MA; Cardozo KH; Carvalho VM; Tomazela D; Colepicolo P; Pinto E Use of electrospray tandem mass spectrometry for identification of microcystins during a cyanobacterial bloom event. Biochemical and Biophysical Research Communications 2006 344 (3) 741-746. | ||
|---|---|---|---|
| DOI | 10.1016/j.bbrc.2006.03.199 | PMID | 16631112 |
