Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028836
PROPERTIES
| NPAID | NPA028836 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [ADMAdda5]MC‐RR |
| FORMULA | C50H75N13O13 |
| MOLECULAR WEIGHT (Da) | 1066.2280 |
| ACCURATE MASS (Da) | 1065.5607 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | rubescens |
| InChIKey | XRUQQFIWAFYUJA-SXWZSMJNSA-N |
| InChI | InChI=1S/C50H75N13O13/c1-26(24-27(2)38(76-32(7)64)25-33-14-10-9-11-15-33)18-19-34-28(3)41(66)61-37(47(72)73)20-21-39(65)63(8)31(6)44(69)57-30(5)43(68)60-36(17-13-23-56-50(53)54)46(71)62-40(48(74)75)29(4)42(67)59-35(45(70)58-34)16-12-22-55-49(51)52/h9-11,14-15,18-19,24,27-30,34-38,40H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,66)(H,62,71)(H,72,73)(H,74,75)(H4,51,52,55)(H4,53,54,56)/b19-18+,26-24+/t27-,28-,29-,30+,34-,35-,36-,37+,38-,40+/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)[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)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Ferranti P; Fabbrocino S; Nasi A; Caira S; Bruno M; Serpe L; Gallo P Liquid chromatography coupled to quadruple time-of-flight tandem mass spectrometry for microcystin analysis in freshwaters: method performances and characterisation of a novel variant of microcystin-RR. Rapid Communications in Mass Spectrometry 2009 23 (9) 1328-1336. | ||
|---|---|---|---|
| DOI | 10.1002/rcm.4006 | PMID | 19337977 |
