45480632 -OEChem-10051721073D 60 64 0 1 0 0 0 0 0999 V2000 -1.1631 1.4643 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -1.4445 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -1.2212 -0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 1.2238 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 2.5447 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 0.5901 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 -0.9597 1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 2.7775 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 0.6672 0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2831 -0.6413 -0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5619 1.4157 0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9717 -1.3812 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -0.4933 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7641 0.5139 0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1201 0.8673 0.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6422 -0.8391 -0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5941 -0.8261 -0.8662 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7006 -1.8615 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 1.8763 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 0.4069 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4644 1.6817 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -2.0547 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1142 -1.5441 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1338 0.8182 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7385 -0.3784 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 0.5115 0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0401 -2.3808 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 -0.9332 0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1604 -1.8835 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 1.4835 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 0.4853 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -0.4518 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 1.8162 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -2.3055 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -1.7212 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -0.3586 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 0.3676 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 0.7456 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7331 -0.6933 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.6131 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 -2.0439 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4446 -2.8267 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 2.8830 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 0.2768 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 2.5447 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5218 2.2193 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 -2.9336 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -1.9009 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 -2.3502 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9986 0.6660 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8339 1.6537 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7824 -0.2978 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 0.8740 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -3.0455 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 -1.3066 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.1803 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 1.5160 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 1.2114 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6831 -1.8622 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.3789 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 46 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 28 1 0 0 0 0 7 59 1 0 0 0 0 8 30 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > DB07716 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VDRIXSJOPKVWKM-HXGIDPQASA-N/SDF?record_type=3d > [H][C@@]12C[C@]3([H])O[C@]4([H])C\C=C/[C@]([H])(O)[C@@]([H])(CO)O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]([H])(O)[C@@]1([H])OCC=CC[C@]1([H])O2 > InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1 > VDRIXSJOPKVWKM-HXGIDPQASA-N > C22H30O8 > 422.4688 > 422.194067936 > 8 > 60 > -1.31022561585697e-06 > 45.468850347494154 > 1 > 3 > 0 > 1 > (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol > 0.36 > -0.1149164120000004 > -2.29 > 0 > 0 > 5 > 0 > 13.776947298774594 > 12.96193038124292 > -2.981778209938984 > 106.84000000000002 > 107.9218 > 1 > 1 > 2.19e+00 g/l > tetrahydrofolic acid > 0 $$$$