ChEBI 12 11 0 0 0 0 0 0 0 0 2 V2000 19.1970 -23.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1970 -22.1377 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.0996 -24.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5868 -23.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4893 -24.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5868 -22.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3919 -23.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2944 -24.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6842 -24.0385 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.3919 -22.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2944 -21.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4893 -21.5041 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 10 7 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 1 8 1 0 0 0 0 M CHG 3 2 -1 9 -1 12 -1 M END > CHEBI:16383 > cis-aconitate(3-) > An aconitate(3−) that is the conjugate base of cis-aconitic acid. > 3 > CHEBI:12798; CHEBI:23306 > Cis-aconitate > (1Z)-prop-1-ene-1,2,3-tricarboxylate > C6H3O6 > 171.08442 > 170.99461 > -3 > [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O > InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- > GTZCVFVGUGFEME-IWQZZHSRSA-K > 329168 > C00417 > CIS-ACONITATE $$$$