##TITLE=NP0001469, Submission ID 413, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/10 ##TIME=16:26:23 ##LONG DATE=2022/01/10 16:26:23 ##TITLE=2-Methylglutaric acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/10 ##TIME=16:26:23 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/10 16:26:23 ##MOLFORM=C6 H10 O4 ##ATOMLIST= 1 C 0 2 C 0 3 C 0 4 C 0 5 C 0 6 O 0 7 O 0 8 C 0 9 O 0 10 O 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 16 H 0 17 H 0 18 H 0 19 H 0 20 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 4 5 S 5 6 D 5 7 S 2 8 S 8 9 D 8 10 S 1 11 S 1 12 S 1 13 S 2 14 S 3 15 S 3 16 S 4 17 S 4 18 S 7 19 S 10 20 S ##STEREOCENTER= 2 P 0 ##$MOLFILE= RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.0333 -0.3430 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 0.4854 -0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1704 -0.2876 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -0.6156 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 0.5626 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 1.2084 -0.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 0.9824 1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 0.7011 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 1.8501 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -0.3830 -1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -0.0539 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 -0.2621 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -1.4199 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 1.4310 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -1.2550 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 0.2820 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -1.3369 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -1.2150 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 1.2229 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 -1.2495 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 1 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 7 19 1 0 10 20 1 0 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##DATE=22/01/10 ##TIME=16:26:23 ##TEMPERATURE=NA ##LONG DATE=2022/01/10 16:26:23 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58927.00,0 ##XUNITS=PPM ##FIRSTX=10.807519222995548 ##LASTX=-1.2119416740298083 ##MINX=-1.2119416740298083 ##MAXX=10.807519222995548 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.04496920226759546 ##LASTY=-0.029610744203883217 ##MINY=-219.72480148833193 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58927@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58853@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58779@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58705@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58631@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-5200@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5274@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5348@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5422@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5496@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5570@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5644@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J -5718A%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%% -5792@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5866@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5940@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6014@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6088@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6162@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6236@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6310@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6384@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6458@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6532@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6606@%% -6608@ $$ checkpoint ##END= ##TITLE=Simulated peaks ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK TABLE ##DATA CLASS=PEAK TABLE ##BLOCK_ID=3 ##DATE=22/01/10 ##TIME=16:26:23 ##TEMPERATURE=NA ##LONG DATE=2022/01/10 16:26:23 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=46 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (1.074996948242187, 350.75667880492233) (1.064956665039062, 349.50448812154235) (1.074996948242187, 350.75667880492233) (1.064956665039062, 349.50448812154235) (1.074996948242187, 350.75667880492233) (1.064956665039062, 349.50448812154235) (2.2731018066406246, 22.973896887920976) (2.264236450195312, 81.45376364001602) (2.263595581054687, 90.12364877171112) (2.2547302246093746, 178.82562758618894) (2.2540893554687496, 141.71152037197615) (2.245864868164062, 146.83348215063532) (2.245223999023437, 177.59790677217126) (2.2363586425781246, 91.14780991813694) (2.2357177734374996, 78.99568460634593) (2.226852416992187, 22.927869993940458) (1.6230468749999996, 44.55809945761827) (1.614181518554687, 78.52547699923286) (1.6132202148437496, 104.51724138499105) (1.6053161621093746, 86.68091858527465) (1.6044616699218746, 125.12236662711628) (1.603500366210937, 83.81875862964024) (1.596450805664062, 86.70523374891683) (1.595596313476562, 124.95426475785959) (1.594741821289062, 89.86471973924071) (1.5867309570312496, 106.19760679254894) (1.585769653320312, 75.76679202921254) (1.577011108398437, 44.81541423873551) (1.7730102539062496, 44.768209804067446) (1.764144897460937, 80.05436409312513) (1.763290405273437, 106.61976854761765) (1.7552795410156246, 88.94274089883758) (1.7544250488281246, 125.06742413873933) (1.7535705566406246, 87.59817868171075) (1.7465209960937496, 82.56548965488801) (1.745559692382812, 125.14182293272188) (1.744705200195312, 87.96664465822579) (1.7366943359374996, 106.78498588682423) (1.7358398437499996, 79.55873472761635) (1.726974487304687, 44.721213910782495) (2.1615905761718746, 175.8205194647224) (2.1500549316406246, 348.3733612090428) (2.138412475585937, 175.82857188381874) (2.1615905761718746, 175.8205194647224) (2.1500549316406246, 348.3733612090428) (2.138412475585937, 175.82857188381874) ##END= ##TITLE=Assignments ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK ASSIGNMENTS ##DATA CLASS=PEAK ASSIGNMENTS ##BLOCK_ID=4 ##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1 ##DATE=22/01/10 ##TIME=16:26:23 ##TEMPERATURE=NA ##LONG DATE=2022/01/10 16:26:23 ##SOURCE REFERENCE=PMID 29968805 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=46 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (1.07, , <11>) (1.07, , <11>) (1.07, , <12>) (1.07, , <12>) (1.07, , <13>) (1.07, , <13>) (2.25, , <14>) (2.25, , <14>) (2.25, , <14>) (2.25, , <14>) (2.25, , <14>) (2.25, , <14>) (2.25, , <14>) (2.25, , <14>) (2.25, , <14>) (2.25, , <14>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.6, , <15>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (1.75, , <16>) (2.15, , <17>) (2.15, , <17>) (2.15, , <17>) (2.15, , <18>) (2.15, , <18>) (2.15, , <18>) ##END= ##END=