6437855 -OEChem-04261916443D 75 77 0 1 0 0 0 0 0999 V2000 8.6901 1.6581 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5026 0.1926 -1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 2.3405 -1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -1.4904 -0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0019 -1.0339 0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2897 -1.0107 1.0792 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7085 0.3589 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 0.4187 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 -3.0187 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 -1.0237 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7298 -1.3410 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -0.8095 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -3.4264 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -2.8227 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -2.4232 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 -0.5155 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -0.4501 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 0.5810 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 -0.8131 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 1.0901 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1002 0.0788 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 1.1219 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -0.3312 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 2.4529 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 1.5113 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1268 0.5347 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5470 2.4187 -0.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0008 2.0237 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4175 2.0161 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 -0.2902 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 2.0026 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -1.6959 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 -1.5769 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 0.4932 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 1.1756 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 0.7463 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 1.1406 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -3.4261 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -3.5176 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -0.3591 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.9148 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -1.2474 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 0.2641 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -4.5200 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 -3.1282 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 -3.1135 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -3.3260 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -3.2034 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -2.6464 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -2.4928 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -1.0892 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 0.5882 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 1.1566 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 -1.8453 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 0.4238 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1278 -0.2584 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5727 -1.3849 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 2.8388 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2032 2.3669 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 3.1998 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6344 0.3204 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 3.4659 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6304 2.2570 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3982 2.6121 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 3.0521 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 1.6628 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3494 2.0515 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9425 -0.2664 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2378 -0.7511 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1527 -0.9418 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8318 1.0904 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 3.0741 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 1.3757 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8759 0.7515 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 2.6288 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 71 1 0 0 0 0 2 26 1 0 0 0 0 2 74 1 0 0 0 0 3 27 1 0 0 0 0 3 75 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 32 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 2 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 M END > DBMET02435 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZGLHBRQAEXKACO-ZUDASBLMSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CC(O)C1=C)[C@H](C)\C=C\[C@H](C)C(C)(C)O > InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26?,28-/m1/s1 > ZGLHBRQAEXKACO-ZUDASBLMSA-N > C28H44O3 > 428.657 > 428.329045277 > 3 > 75 > 52.26330270533957 > 1 > 3 > 0 > 0 > (1R,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 5.45 > 4.353792166333335 > -4.79 > 0 > 3 > 0 > 15.288747760728631 > 14.392873609816359 > -1.0302987747658643 > 60.69 > 132.12070000000003 > 5 > 1 > 7.03e-03 g/l > 25-hydroxyergocalciferol > 0 $$$$