5289086 -OEChem-10051720333D 47 48 0 1 0 0 0 0 0999 V2000 -0.1519 1.7028 -1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 0.1609 1.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 1.3163 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 -1.6194 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -3.0706 0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 1.3028 0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1493 0.3837 0.4189 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1785 0.8529 -0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4921 1.0002 -0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8769 -0.9925 -0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1542 2.3716 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 0.0031 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 1.4962 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -1.3565 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -1.9120 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 2.3136 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 0.8321 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -2.8710 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 -0.2133 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 -0.8277 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -0.8730 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 -0.1085 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -0.8902 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 2.4701 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 3.3513 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 2.2051 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 -0.1381 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 0.4122 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 2.5483 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 1.5487 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -2.0533 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -1.2830 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 3.1373 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 2.2057 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 2.6450 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -0.2881 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 2.0447 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 1.2664 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -2.9935 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -2.9289 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 -3.6944 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 -0.7729 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 -1.8781 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.3118 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -0.4863 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 -1.9447 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -0.7580 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 37 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > DB04324 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UOXVFQCRPDLSFN-DGXTUMSLSA-N/SDF?record_type=3d > [H][C@]1(CC=C(C)C)O[C@]1(C)[C@@]1(O)[C@]([H])(OC)C(=O)CC[C@@]1(C)O > InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1 > UOXVFQCRPDLSFN-DGXTUMSLSA-N > C16H26O5 > 298.3746 > 298.178023942 > 5 > 47 > -2.5781328823654e-05 > 32.21462929131545 > 1 > 2 > 0 > 1 > (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one > 0.91 > 1.1463106669999992 > -2.12 > 0 > 0 > 2 > 0 > 14.439984861154329 > 11.589299705161576 > -3.378515707844198 > 79.28999999999999 > 78.6679 > 4 > 1 > 2.27e+00 g/l > tetrahydrofolic acid > 0 $$$$