439242 -OEChem-07182215503D 66 68 0 1 0 0 0 0 0999 V2000 -2.8577 -1.1004 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 1.2206 -0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -0.1993 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 0.4606 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 0.0452 2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1963 1.8516 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 0.9030 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -3.2967 -1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -4.2195 -0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -2.6145 1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -1.5096 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 2.3354 -1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 1.2514 -2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 3.6897 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 1.1510 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 -1.4340 2.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 -0.0125 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6121 0.2364 1.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9756 1.7055 0.9561 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7800 -1.0462 -0.9259 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8386 2.3097 0.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2424 -2.4328 -1.2837 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0511 -0.6950 0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4670 -3.0539 -0.1236 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5735 -2.0704 0.4159 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5842 -0.3341 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 0.3440 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 1.4192 0.3081 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6190 1.8848 -0.9850 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9036 3.1916 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 0.7511 -1.6059 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4070 0.1720 -0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6544 -0.2165 0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5927 -0.6874 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -0.4316 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 2.1963 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 -0.6138 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 2.8787 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -2.3528 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.7594 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -3.3910 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -1.9916 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -0.4950 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 0.4771 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.3126 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.0507 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 2.2957 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 2.7376 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 2.6176 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 4.0373 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -0.0301 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -0.6867 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -1.0203 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 0.2505 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 2.8043 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 -2.8753 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -3.9525 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -2.6654 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 0.1545 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -1.3456 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 -1.6817 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 3.0493 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 0.5157 -3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 4.2430 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 1.8356 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -1.7272 3.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 54 1 0 0 0 0 6 19 1 0 0 0 0 6 55 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 8 22 1 0 0 0 0 8 56 1 0 0 0 0 9 24 1 0 0 0 0 9 57 1 0 0 0 0 10 25 1 0 0 0 0 10 58 1 0 0 0 0 11 26 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 30 1 0 0 0 0 14 64 1 0 0 0 0 15 32 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > DB16839 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MUPFEKGTMRGPLJ-ZQSKZDJDSA-N/SDF?record_type=3d > [H][C@]1(O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 > MUPFEKGTMRGPLJ-ZQSKZDJDSA-N > C18H32O16 > 504.438 > 504.16903495 > 16 > 66 > 0.0039747360270801675 > 46.49518465348136 > 0 > 11 > 0 > 0 > (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > -3.36 > -6.299670609333333 > 0.12 > 1 > 0 > 3 > 0 > 12.148641922410812 > 11.695274801560533 > -3.648377317751254 > 268.67999999999995 > 101.1874 > 8 > 0 > 6.69e+02 g/l > raffinose > 0 $$$$