5283700 -OEChem-04261916503D 72 74 0 1 0 0 0 0 0999 V2000 5.7685 2.6005 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4107 1.5944 -1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7164 -0.0646 1.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -1.4815 -0.1248 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7838 -0.8498 0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5701 -0.6808 0.6453 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4578 0.6565 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 0.7669 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -2.9922 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.1361 -0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9633 -1.0488 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 -1.2562 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 -3.3944 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -2.5299 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -2.6404 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -0.4219 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -0.1680 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 0.5026 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -0.5475 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1337 1.2200 0.5634 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2878 0.3339 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 1.0561 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6820 -0.1052 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 1.7679 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7659 0.5156 -0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1833 2.4112 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 2.0315 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.8051 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8870 -0.4244 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 2.4796 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.2061 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -0.9589 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 1.2137 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 1.0997 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 1.3651 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 1.2625 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -3.3128 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -3.5878 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -0.7771 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 -0.2074 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -1.8398 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -1.5605 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -3.3281 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 -4.4488 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 -2.8676 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 -2.7310 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -3.1064 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 -2.8253 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -3.1606 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 -0.6882 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 0.8575 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 0.7733 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -1.5927 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 0.8756 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8582 0.1904 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7659 -1.1982 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7547 0.2886 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0303 2.1077 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0930 3.5045 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3164 2.4325 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8049 2.4996 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8347 2.9629 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7278 1.4421 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4155 2.8813 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5800 1.6899 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8736 -0.5305 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -0.9212 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -0.9643 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2757 1.4876 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 3.5471 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 2.0476 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 0.0186 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 62 1 0 0 0 0 2 22 1 0 0 0 0 2 69 1 0 0 0 0 3 25 1 0 0 0 0 3 72 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END > DBMET02436 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NQYKUNLOUXZDEN-NRYKWOICSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](O)C(C)(C)O > InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-25,28-30H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,25+,27-/m1/s1 > NQYKUNLOUXZDEN-NRYKWOICSA-N > C27H42O3 > 414.63 > 414.313395212 > 3 > 72 > 50.43706972929994 > 1 > 3 > 0 > 0 > (3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylhept-4-ene-2,3-diol > 5.16 > 4.373428266000001 > -4.64 > 0 > 3 > 0 > 15.185809062802587 > 13.556699170919279 > -1.3184890847799182 > 60.69 > 127.3847 > 5 > 1 > 9.47e-03 g/l > 25-hydroxyergocalciferol > 0 $$$$