Mrv1652306242119513D 31 32 0 0 0 0 999 V2000 2.2932 1.4199 0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 0.3351 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -0.0074 -0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 0.8144 0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0997 0.0322 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -0.4724 2.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -0.1724 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.5628 2.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7760 -1.7749 2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 -0.0132 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 0.3697 -1.2989 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1292 1.0888 -2.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 1.2666 -0.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6420 2.5494 -0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -0.5102 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -0.2359 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 -1.2662 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.1452 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -1.6525 -0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 1.7318 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 0.1967 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 -0.6572 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -2.3254 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 -0.1650 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 -0.5308 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 1.9046 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 1.3464 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 3.2385 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 0.6486 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 -1.3668 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 -3.0845 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 4 1 0 0 0 0 19 15 1 0 0 0 0 4 20 1 1 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 6 0 0 0 12 26 1 0 0 0 0 13 27 1 6 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > NP0013987 > NP-MRD > [H]OC([H])([H])C1=C([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])O2)C1=O > InChI=1S/C12H12O7/c13-5-6-4-7(14)10(16)11(9(6)15)19-12(17)8-2-1-3-18-8/h1-4,7,10-11,13-14,16H,5H2/t7-,10-,11-/m1/s1 > IUPQIDXKBSJTMR-AVPPRXQKSA-N > C12H12O7 > 268.221 > 268.058302726 > 5 > 31 > 24.58829421385971 > 1 > 3 > 0 > 0 > (1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl furan-2-carboxylate > -0.47 > -0.7086220949999997 > -1.22 > 0 > 2 > 0 > 13.731761422445405 > 10.88834899886446 > -2.8220784110438153 > 117.2 > 61.74660000000001 > 4 > 1 > 1.61e+01 g/l > (1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl furan-2-carboxylate > 0 > NP0013987 > Epoxydine B $$$$