5281800 -OEChem-10051722563D 80 83 0 1 0 0 0 0 0999 V2000 -0.0276 1.7422 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.3824 0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 2.7962 1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -0.8822 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 0.0732 1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 2.1930 1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 5.2948 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 5.3208 -1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 3.7009 -1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -4.0003 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -1.0859 -1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 0.6752 -2.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 -1.8901 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0250 -1.4034 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6043 -2.6723 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.7771 0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2613 -0.6135 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1041 1.0156 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0975 -1.6847 1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4020 2.9093 0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3249 4.1306 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8430 -0.1566 1.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4386 4.0995 -1.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8042 3.8987 -0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7659 2.6805 0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8684 -3.0670 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 2.5254 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -0.6893 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 -1.0994 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -0.4073 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -1.3570 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 -0.7993 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 -1.6006 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 0.1255 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4681 -2.0865 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -0.2369 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -2.4490 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 -1.8804 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 -1.5241 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 -1.5068 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 -2.5186 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4993 -1.7713 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -2.7834 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2918 -2.4097 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 0.8606 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.6160 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 1.1943 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -1.7358 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 3.0899 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 4.1907 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.2075 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 3.2945 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 4.8042 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 1.7626 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -3.3784 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -3.0862 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 3.4013 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 2.3877 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 1.6605 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 2.0350 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 5.3165 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 5.4269 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 2.8807 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -1.7573 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -0.4112 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -4.8711 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 -0.9393 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 0.6619 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -1.3556 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -1.6138 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 1.1290 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -2.8162 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3074 -3.4554 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5716 -0.9893 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 -2.8180 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 1.5093 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 -2.8150 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3481 -3.2814 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -0.9768 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9933 -3.1170 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 23 1 0 0 0 0 8 62 1 0 0 0 0 9 24 1 0 0 0 0 9 63 1 0 0 0 0 10 26 1 0 0 0 0 10 66 1 0 0 0 0 11 29 2 0 0 0 0 12 36 1 0 0 0 0 12 76 1 0 0 0 0 13 39 1 0 0 0 0 13 77 1 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 15 44 1 0 0 0 0 15 80 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 38 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0 M END > DB12996 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBSKJMQYURKNSU-ZLSOWSIRSA-N/SDF?record_type=3d > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC(O)=C(O)C=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 > FBSKJMQYURKNSU-ZLSOWSIRSA-N > C29H36O15 > 624.5871 > 624.205420482 > 14 > 80 > -0.0177887607655733 > 60.768370362568 > 0 > 9 > 0 > 0 > (2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > 1.09 > 0.8194253603333341 > -2.81 > 1 > 0 > 4 > 0 > 9.643141763562685 > 9.010190895814455 > -3.6121826089947686 > 245.28999999999996 > 148.40309999999994 > 11 > 0 > 9.66e-01 g/l > tetrahydrofolic acid > 0 $$$$