Mrv1652306242117013D 33 34 0 0 0 0 999 V2000 4.7395 1.2273 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 0.0289 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 -0.5109 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 -0.5566 0.5436 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1315 0.2053 0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1651 1.5184 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.3606 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.5732 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -2.0597 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -1.4269 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -2.0226 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -1.3775 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2773 -1.9802 0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 -0.1583 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 0.4573 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 1.6987 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 2.1675 -1.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 2.4901 -0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 -0.1851 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 0.3706 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 1.4729 -0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 2.1431 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 1.1969 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 1.3559 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -1.5864 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.6632 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 0.3013 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 1.6884 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 -2.1447 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 -2.9776 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -1.4702 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 0.3582 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 2.3730 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 7 1 0 0 0 0 19 10 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 6 0 0 0 6 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > NP0012062 > NP-MRD > [H]OC(=O)C1=C2C(=O)C(=C([H])OC2=C([H])C(O[H])=C1[H])[C@@]([H])(O[H])C([H])([H])C(=O)C([H])([H])[H] > InChI=1S/C14H12O7/c1-6(15)2-10(17)9-5-21-11-4-7(16)3-8(14(19)20)12(11)13(9)18/h3-5,10,16-17H,2H2,1H3,(H,19,20)/t10-/m0/s1 > PEKVXUBDORIMOH-JTQLQIEISA-N > C14H12O7 > 292.243 > 292.058302726 > 7 > 33 > 27.622074547403294 > 1 > 3 > 0 > 1 > 7-hydroxy-3-[(1S)-1-hydroxy-3-oxobutyl]-4-oxo-4H-chromene-5-carboxylic acid > 0.82 > 0.24266611566666682 > -2.53 > 0 > 2 > -2 > 6.532765889149477 > 3.5749911053235226 > -3.1781773053746942 > 121.13000000000002 > 70.66229999999999 > 4 > 1 > 8.62e-01 g/l > 7-hydroxy-3-[(1S)-1-hydroxy-3-oxobutyl]-4-oxochromene-5-carboxylic acid > 0 > NP0012062 > (1'S)-7-hydroxy-3-(1'-hydroxy-3'-oxobutyl)chromone-5-carboxylic acid $$$$