Mrv1533005141521392D 14 14 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 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 -0.0000 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 0.7145 -1.2375 0.0000 O 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 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 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 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 11 2 0 0 0 0 2 12 2 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 M CHG 1 14 -1 M END > NP0339813 > NP-MRD > OC1=C(O)C=C(CC(=O)C([O-])=O)C=C1 > InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1 > LQQFFJFGLSKYIR-UHFFFAOYSA-M > C9H7O5 > 195.151 > 195.029896905 > 5 > 21 > 17.1895269350479 > 1 > 2 > -1 > 1 > 3-(3,4-dihydroxyphenyl)-2-oxopropanoate > 0.91 > 1.2930831296666665 > -1.70 > 0 > 1 > -1 > 9.273383013968212 > 2.6051032507350036 > -6.289365420414549 > 97.66 > 57.5105 > 3 > 1 > 4.28e+00 g/l > 3,4-dihydroxyphenylpyruvate > 0 > NP0339813 > 3,4-dihydroxyphenylpyruvate $$$$