448657 -OEChem-10051719533D 68 69 0 1 0 0 0 0 0999 V2000 -3.4119 1.0339 0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 0.5014 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -1.2077 1.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 0.6300 -2.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 3.7147 -0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 -2.3416 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 0.4653 0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -3.8897 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 3.2054 -0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 -0.0475 1.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -2.7298 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -0.9691 -1.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 1.4852 -0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2211 1.8122 -1.4559 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5553 2.3040 -0.9266 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6877 1.6247 0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0246 -0.1266 0.7914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4319 -0.5920 0.7523 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6136 -1.8004 -0.1643 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4097 -2.8876 0.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8294 -2.3096 0.2435 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7227 2.6993 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 0.5208 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -3.3417 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -1.8304 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.5270 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -1.6513 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 -0.4081 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 0.4618 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 1.7206 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 2.6061 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9082 3.8747 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 2.5309 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3954 2.0846 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 2.3463 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 0.5693 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -0.8740 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -1.5073 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -3.3617 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -1.9582 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 3.4941 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 2.4941 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4798 -0.2761 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 0.9152 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -4.2032 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -3.6842 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 0.8808 -2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 3.9845 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 1.2179 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 -3.4883 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 3.9866 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4402 -0.7522 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 -3.4304 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 -2.8346 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -3.4014 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -2.2477 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 -1.3443 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 0.1887 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -0.7149 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6008 -0.1163 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 0.7485 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 2.2874 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 1.4368 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 2.0533 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 2.8786 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9566 3.6390 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 4.4674 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7762 4.4923 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 47 1 0 0 0 0 5 15 1 0 0 0 0 5 48 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 7 49 1 0 0 0 0 8 20 1 0 0 0 0 8 50 1 0 0 0 0 9 22 1 0 0 0 0 9 51 1 0 0 0 0 10 23 1 0 0 0 0 10 52 1 0 0 0 0 11 24 1 0 0 0 0 11 55 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > DB02346 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NMVDZWILYFXVBZ-PQJCEUABSA-N/SDF?record_type=3d > [H][C@]1(CO)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OC(=O)CCCCCCC)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O > InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1 > NMVDZWILYFXVBZ-PQJCEUABSA-N > C20H36O12 > 468.4926 > 468.220676616 > 11 > 68 > -2.148515149256505e-05 > 47.45668042605416 > 0 > 7 > 0 > 0 > (2R,3R,4S,5R,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl octanoate > -0.79 > -1.164330381333334 > -1.44 > 0 > 0 > 2 > 0 > 12.41654531317474 > 11.86003808924094 > -2.9811042827384755 > 195.59999999999994 > 105.55749999999999 > 13 > 0 > 1.69e+01 g/l > biotin > 0 $$$$