63012 -OEChem-05021914103D 70 71 0 1 0 0 0 0 0999 V2000 -1.7884 -1.4004 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 2.1340 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0398 -0.3305 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 4.4720 1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 1.1618 -3.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -3.0660 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -1.3773 -0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1060 -0.7661 1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -0.5998 2.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 1.0216 -0.3327 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5101 1.3069 -0.0589 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8236 1.3071 0.9628 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3272 -0.3924 -0.8686 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3330 1.1764 0.6924 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3060 2.8135 0.3037 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8351 -0.6093 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -0.2398 0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4093 0.8614 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 2.6268 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 3.2965 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 1.0080 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 3.7470 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.4956 -1.8684 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9972 -2.6892 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 0.6944 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 -3.5953 0.7924 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8249 0.0348 -0.2438 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0320 -4.6906 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 -4.2044 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 0.3102 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -4.1218 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 -0.3854 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 1.7208 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 0.7189 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 0.5442 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -0.4992 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 1.3842 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 2.9070 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 -1.6312 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1791 0.0134 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 -0.9624 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 1.3993 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 -0.2002 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 3.0180 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 0.4716 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 2.0621 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 4.7962 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 3.6588 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 3.5476 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 3.0200 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -0.5707 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 -0.1137 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 4.7752 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 1.7702 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 0.3007 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 -2.9916 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 0.4027 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 2.1135 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -5.3307 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -5.3323 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -4.8245 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -3.4243 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -4.8314 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0789 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 1.3822 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 -3.5531 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -4.9343 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -3.4635 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -1.7496 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 -1.2239 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 50 1 0 0 0 0 3 17 1 0 0 0 0 3 52 1 0 0 0 0 4 20 1 0 0 0 0 4 53 1 0 0 0 0 5 23 1 0 0 0 0 5 58 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 69 1 0 0 0 0 8 32 1 0 0 0 0 8 70 1 0 0 0 0 9 32 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 M END > DBMET02473 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WELRIRULFRCLGJ-SZKHFFEUSA-N/SDF?record_type=3d > [H][C@]12[C@H](C[C@H](O)C(O)C1C=C(O)[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC > InChI=1S/C23H38O9/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29/h9,11-16,18-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,16?,18-,19-,21+,22?/m0/s1 > WELRIRULFRCLGJ-SZKHFFEUSA-N > C23H38O9 > 458.548 > 458.251582804 > 8 > 70 > 48.793264652723884 > 0 > 6 > 0 > 1 > (3R,5R)-7-[(1R,2R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid > 0.15 > 0.15101313566666635 > -2.48 > 0 > 2 > -1 > 9.756151749064523 > 4.1698604835886925 > -2.721459213350326 > 164.74999999999997 > 116.1557 > 11 > 0 > 1.51e+00 g/l > (3R,5R)-7-[(1R,2R,8S,8aR)-3-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid > 0 $$$$