Mrv0541 10211212162D 18 18 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 8 7 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 8 11 1 1 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 10 2 0 0 0 0 16 5 1 0 0 0 0 7 16 1 6 0 0 0 7 17 1 1 0 0 0 8 18 1 6 0 0 0 M END > M2MDB001009 > M2MDB > [H][C@]1(O)C(=CC=C[C@]1([H])OC(=C)C(O)=O)C(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)/t7-,8-/m0/s1 > NTGWPRCCOQCMGE-YUMQZZPRSA-N > C10H10O6 > 226.1828 > 226.047738052 > 6 > 20.366957284349 > 1 > 3 > 0 > 1 > (5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid > 0.69 > -0.12549059733333331 > -1.34 > 0 > 1 > -2 > 4.193366544817536 > 3.3894329236949416 > -3.571763680746476 > 104.06000000000002 > 54.31010000000001 > 4 > 1 > 1.04e+01 g/l > isochorismic acid > 0 > ECMDB20162 > Isochorismate $$$$