10071008 -OEChem-05021914083D 66 67 0 1 0 0 0 0 0999 V2000 2.1938 1.0348 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 1.1696 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -1.7856 -2.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 2.5617 -1.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 1.3098 -0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6517 1.1630 1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 1.0700 2.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -1.4168 -0.2989 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7920 -1.5836 0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6365 -0.0364 -0.9146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5135 -2.9878 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1475 -1.2884 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 -1.7327 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 0.0995 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 -0.0632 0.1789 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5350 -3.3312 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -1.2790 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 -1.1087 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -2.7434 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -4.1282 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -0.9012 -1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0818 -0.9538 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 2.2940 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -0.0533 -0.1747 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9577 3.3255 0.4470 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9619 -0.1980 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 3.7394 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 4.5318 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 2.5627 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3726 0.7295 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -2.1686 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 -0.8436 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 0.0513 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -2.9476 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -1.9974 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -0.2980 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -0.7168 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 1.0072 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -0.3129 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -4.0950 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -2.2713 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -0.5806 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 -1.3552 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -3.0380 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -4.0208 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -5.0948 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -4.1870 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 0.1069 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 -1.9931 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6725 -0.6837 -2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.3176 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 -0.2937 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 2.8938 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -2.6893 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 0.0676 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 -1.2233 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 4.2063 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 4.4905 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 4.2318 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 5.2658 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 5.0316 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 1.5204 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 1.8791 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 2.9241 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.0048 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9039 1.7710 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 21 1 0 0 0 0 3 54 1 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 66 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END > DBMET02472 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TUZYXOIXSAXUGO-PZSHMICQSA-N/SDF?record_type=3d > [H][C@]12[C@H](C[C@@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC > InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1 > TUZYXOIXSAXUGO-PZSHMICQSA-N > C23H36O7 > 424.534 > 424.246103499 > 6 > 66 > 46.073497632885086 > 1 > 4 > 0 > 1 > (3R,5R)-7-[(1S,2S,6R,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid > 2.23 > 1.6470916203333337 > -3.24 > 0 > 2 > -1 > 14.533795079693048 > 4.2122988042928835 > -2.7214650667541234 > 124.28999999999999 > 113.59790000000001 > 11 > 1 > 2.42e-01 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 $$$$