Mrv1652309072216072D 31 33 0 0 1 0 999 V2000 2.7512 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7982 0.5678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0136 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3631 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8245 -0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -2.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -2.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -3.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -3.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -1.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 -1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 0.5678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9177 0.8227 0.0000 O 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 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 22 29 1 0 0 0 0 10 30 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 1 0 0 0 M END > NP0251066 > NP-MRD > CC(=O)O[C@H]1[C@H](CO)O[C@H](OC2=CC(O)=CC(O)=C2C(=O)C2=CC(O)=CC(O)=C2)[C@@H]1O > InChI=1S/C20H20O11/c1-8(22)29-19-15(7-21)31-20(18(19)28)30-14-6-12(25)5-13(26)16(14)17(27)9-2-10(23)4-11(24)3-9/h2-6,15,18-21,23-26,28H,7H2,1H3/t15-,18+,19-,20-/m0/s1 > LNTAZGGGJPTGSW-LDTOTXGLSA-N > C20H20O11 > 436.369 > 436.100561464 > 10 > 51 > 40.75909231525138 > 1 > 6 > 0 > 1 > (2S,3R,4R,5R)-5-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetate > 1.3681645039999997 > 1 > 3 > -1 > 8.369416248939496 > 7.095005275916416 > -2.9818692121023904 > 183.20999999999998 > 101.87139999999998 > 7 > 0 > (2S,3R,4R,5R)-5-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetate > 0 > NP0251066 > (2s,3r,4r,5r)-5-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl acetate $$$$