444853 -OEChem-10051721013D 65 67 0 1 0 0 0 0 0999 V2000 5.2732 1.1791 0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 0.3080 -1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 -1.0058 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 0.1437 2.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -2.9435 0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 -1.1999 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6670 0.7542 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1554 -3.1158 -0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 0.3341 -1.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9650 -0.2399 0.9267 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2630 -0.8197 -0.4623 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3399 1.5342 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4426 -0.3770 1.1344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6699 0.3645 0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1339 0.2778 -2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -0.8397 2.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 2.9013 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -0.1904 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 3.9918 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 -1.9427 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 0.4389 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -1.5696 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 -0.1317 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 0.5784 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 0.0142 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 0.7241 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 0.1713 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 0.8217 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4858 0.0639 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4138 2.2700 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1853 -1.9311 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4651 -1.2285 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1009 0.6643 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 -1.7601 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4117 1.5948 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -1.4462 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 1.4165 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -0.6468 -3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 0.3265 -2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.1034 -3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 -0.3538 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 -1.9012 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8390 -0.5956 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 3.1341 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 2.9406 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -1.2414 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -0.0085 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 4.9695 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 4.0251 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 3.8364 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 1.4901 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7773 -0.4996 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2840 -1.8311 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0703 -2.1141 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -1.1817 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 1.6284 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -1.0355 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 1.7674 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7097 2.3698 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1604 2.7706 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 2.8444 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3792 -1.7907 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4654 -0.3462 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3250 0.9333 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9384 1.3559 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 47 1 0 0 0 0 5 20 2 0 0 0 0 6 27 1 0 0 0 0 6 31 1 0 0 0 0 7 29 1 0 0 0 0 7 33 1 0 0 0 0 8 31 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > DB07394 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QXCOFYWOWZJFEA-YJMRODJJSA-N/SDF?record_type=3d > [H][C@]1(CC)O[C@]2(C)[C@]([H])(OC(C)=O)[C@@]1(C)O[C@@]([H])(\C=C\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1)[C@]2([H])O > InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1 > QXCOFYWOWZJFEA-YJMRODJJSA-N > C25H32O8 > 460.5168 > 460.209718 > 6 > 65 > -1.2233653382964938e-06 > 50.41937347413493 > 1 > 1 > 0 > 1 > (1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate > 4.02 > 2.5531159653333333 > -4.62 > 1 > 0 > 3 > 0 > 12.9124340730191 > -3.711901336461446 > 100.52000000000001 > 125.50259999999999 > 8 > 1 > 1.10e-02 g/l > tetrahydrofolic acid > 0 $$$$