Mrv0541 08131209282D 15 15 0 0 0 0 999 V2000 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 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 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 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 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 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 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 -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 2 1 1 0 0 0 0 3 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 9 7 1 0 0 0 0 7 10 1 6 0 0 0 11 8 2 0 0 0 0 12 8 1 0 0 0 0 9 13 1 6 0 0 0 7 14 1 1 0 0 0 9 15 1 1 0 0 0 M END > M2MDB000978 > M2MDB > [H][C@]1(O)C=CC=C(CCC(O)=O)[C@@]1([H])O > InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1 > RKDFGWAXBBGKMR-IONNQARKSA-N > C9H12O4 > 184.1892 > 184.073558872 > 4 > 18.15823355619236 > 1 > 3 > 0 > 1 > 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid > -0.14 > -0.3939817006666665 > -0.74 > 0 > 1 > -1 > 13.340947886242418 > 4.383294991115847 > -3.3417817916463246 > 77.76 > 47.7116 > 3 > 1 > 3.36e+01 g/l > 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid > 0 > ECMDB20130 > cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol $$$$