Mrv0541 02231220382D 13 12 0 0 0 0 999 V2000 16.1042 -5.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8188 -7.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9622 -3.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8188 -3.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1042 -5.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5332 -3.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5332 -5.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5332 -5.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2478 -4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9622 -5.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8188 -4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8188 -6.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2478 -3.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 M END > M2MDB000668 > M2MDB > C\C(C(O)=O)=C(/CC(O)=O)C(O)=O > InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3- > NUZLRKBHOBPTQV-ARJAWSKDSA-N > C7H8O6 > 188.1348 > 188.032087988 > 6 > 15.548107198906383 > 1 > 3 > 0 > 0 > (1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid > -0.33 > -0.12548645266666678 > -1.77 > 0 > 0 > -3 > 3.8670232852737367 > 2.2458676878407497 > 111.89999999999998 > 39.58760000000001 > 4 > 1 > 3.16e+00 g/l > α-methylaconitate > 0 > ECMDB06357 > Cis-2-Methylaconitate $$$$