Marvin 05020814422D 16 16 0 0 1 0 999 V2000 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 15 1 0 0 0 0 15 3 1 0 0 0 0 3 8 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 1 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 15 16 1 6 0 0 0 M CHG 2 9 -1 14 -1 M END > CHEBI:29780 > isochorismate(2-) > 3 > isochorismate; Isochorismate > (5S,6S)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate > C10H8O6 > 224.16692 > 224.03319 > -2 > O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O > InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 > NTGWPRCCOQCMGE-YUMQZZPRSA-L > 8334070 > DB02793 > C00885 $$$$