447970 -OEChem-10051720103D 68 69 0 1 0 0 0 0 0999 V2000 -0.1690 -1.5902 -0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -1.1845 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 0.8315 0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 -3.0050 1.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 -4.8221 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 0.2003 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 2.3545 0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 2.2278 2.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -3.0494 -1.9442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -1.3496 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 0.9748 2.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 -1.0527 1.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -2.1290 -0.5728 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0482 -3.3697 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3428 -3.8955 0.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1202 -2.6556 -0.4397 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8614 0.1165 -0.5884 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1433 0.9462 -0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6280 1.3867 0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4876 2.0319 1.4917 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6136 -2.4450 -1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 1.1510 1.4722 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1435 -2.1828 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 1.8445 2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -0.8492 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 -0.0249 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 1.4520 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 1.6678 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 3.1513 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 3.3658 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 4.8444 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 5.0581 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 -4.0952 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 -4.4073 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 -2.8232 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 0.0599 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 1.8419 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 0.5462 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 3.0211 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -1.5764 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -3.1357 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 0.2127 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 -1.6171 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 -3.0412 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -3.8181 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -5.1094 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 2.0861 3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 2.7614 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 -0.0696 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 3.1100 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 1.3534 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -3.2592 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 1.4445 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0394 -0.1255 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 -0.4621 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 1.9970 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 1.8676 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 1.1268 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 1.2691 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 3.7105 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 3.5487 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 2.7914 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 2.9855 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 5.4219 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 5.2319 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 4.7093 -3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 4.5180 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 6.1218 -2.1155 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 22 1 0 0 0 0 4 14 1 0 0 0 0 4 45 1 0 0 0 0 5 15 1 0 0 0 0 5 46 1 0 0 0 0 6 18 1 0 0 0 0 6 49 1 0 0 0 0 7 19 1 0 0 0 0 7 50 1 0 0 0 0 8 20 1 0 0 0 0 8 51 1 0 0 0 0 9 21 1 0 0 0 0 9 52 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 11 24 1 0 0 0 0 11 53 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 21 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 22 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 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 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 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 > DB03190 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AWSYOWHJNGZJGU-OASARBKBSA-N/SDF?record_type=3d > [H][C@]1(COC(=O)CCCCCCC)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O > InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1 > AWSYOWHJNGZJGU-OASARBKBSA-N > C20H36O12 > 468.4926 > 468.220676616 > 11 > 68 > -2.2796665578268962e-05 > 47.52127072570589 > 0 > 7 > 0 > 0 > [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl octanoate > -0.66 > -1.164330381333334 > -1.56 > 0 > 0 > 2 > 0 > 12.395640758004607 > 11.841927758696565 > -2.9810849127905703 > 195.59999999999997 > 105.55749999999999 > 13 > 0 > 1.29e+01 g/l > tetrahydrofolic acid > 0 $$$$