54177368 -OEChem-04252311153D 65 66 0 1 0 0 0 0 0999 V2000 -1.8301 -0.4308 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 1.7588 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -0.6085 -0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 1.2642 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -0.9493 1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 1.1645 0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 3.3155 0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -2.2210 0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -0.7642 0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 1.7354 1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -3.0385 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 3.6488 -1.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 -3.4783 1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -0.1857 -3.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 -5.4599 -0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 0.4189 0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6219 0.3988 1.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4059 1.0784 0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8451 2.4786 -0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5250 -1.0094 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3310 2.4089 -0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7067 -0.8070 1.0216 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3404 -0.1615 0.7701 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7501 -0.2628 0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7599 1.2694 0.0624 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5212 -0.0541 -0.7222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3409 1.8170 -0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5952 -2.4241 -0.7331 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7020 3.7901 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -3.3822 -0.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2781 3.3344 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.1542 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -4.7985 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 0.0560 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 0.9128 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 0.4677 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 2.9369 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -1.1632 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 1.8302 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -0.6080 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.4783 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 -0.6287 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 1.6444 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 0.9491 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 1.5512 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -2.3407 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 4.2655 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 4.4399 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -2.9672 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 3.6585 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 3.6885 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 3.8242 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -1.3468 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 1.6152 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 0.6445 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 3.0473 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -2.5349 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -0.3906 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 1.5559 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -4.7818 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -5.3835 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -3.7829 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 4.5388 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -4.0609 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -6.3549 -0.6370 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 16 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 53 1 0 0 0 0 6 18 1 0 0 0 0 6 54 1 0 0 0 0 7 19 1 0 0 0 0 7 56 1 0 0 0 0 8 22 1 0 0 0 0 8 57 1 0 0 0 0 9 24 1 0 0 0 0 9 58 1 0 0 0 0 10 25 1 0 0 0 0 10 59 1 0 0 0 0 11 28 1 0 0 0 0 11 62 1 0 0 0 0 12 29 1 0 0 0 0 12 63 1 0 0 0 0 13 30 1 0 0 0 0 13 64 1 0 0 0 0 14 32 2 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 20 38 1 0 0 0 0 21 29 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 32 1 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 55 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > DB17690 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OZIOWHWTZWIMCZ-MPUPURDASA-N/SDF?record_type=3d > [H][C@@]1(O[C@@H](C=O)[C@@H](O[C@@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)CO)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C18H32O15/c1-5-9(23)12(26)14(28)17(30-5)32-8(4-21)16(10(24)6(22)2-19)33-18-15(29)13(27)11(25)7(3-20)31-18/h4-20,22-29H,2-3H2,1H3/t5-,6+,7+,8-,9+,10-,11-,12+,13-,14-,15+,16+,17-,18+/m0/s1 > OZIOWHWTZWIMCZ-MPUPURDASA-N > C18H32O15 > 488.439 > 488.17412033 > 15 > 65 > 0.003704831272714523 > 44.71947683624396 > 0 > 10 > 0 > 0 > (2R,3S,4S,5R)-4,5,6-trihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal > -6.063121887666666 > 0 > 0 > 2 > 0 > 256.28999999999996 > 100.62849999999999 > 10 > 0 > β-trisaccharide > 0 $$$$