5710148 -OEChem-04261916373D 74 76 0 1 0 0 0 0 0999 V2000 8.5076 -1.7677 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7213 0.0793 -1.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 1.4688 0.1289 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7803 0.8304 -0.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5738 0.6699 -0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4489 -0.6749 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -0.7794 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 2.9792 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 1.1137 0.2323 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9665 1.0445 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 1.2480 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 3.3856 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 2.5271 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 2.6170 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 0.3941 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 0.1680 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -0.5305 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 0.5537 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 -1.2528 -0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2975 -0.3233 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 -1.0041 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6907 0.1222 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 -2.7432 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1379 -1.7586 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7753 -0.4970 0.0361 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1991 -2.4003 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 -1.4532 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 0.4697 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6109 -2.0138 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1439 -2.4724 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 1.1833 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 0.9447 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -1.2312 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -1.1222 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -1.3786 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -1.2712 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 3.2949 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 3.5762 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 0.7585 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 1.8304 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 1.5570 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 0.1995 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 3.3164 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 4.4415 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 2.8670 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 2.7314 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 3.0804 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 3.1421 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 2.7990 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 0.6594 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -0.8591 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 -0.7996 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 1.6004 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 -0.8951 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 -0.1698 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7703 1.2154 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 -3.2068 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -2.8774 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -3.2992 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7640 -0.2651 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 -2.1002 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 -3.4938 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6049 -1.3167 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9043 -0.8925 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3738 -2.5216 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9302 0.8066 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 1.1253 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9662 0.6068 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3317 -2.4141 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8234 -2.4784 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4982 -1.4813 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -3.5409 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -2.0413 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8181 -0.0082 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 71 1 0 0 0 0 2 25 1 0 0 0 0 2 74 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 31 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 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 2 0 0 0 0 15 50 1 0 0 0 0 16 18 1 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 2 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 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 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 M END > DBMET02434 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJKIIUAXZGLUND-ICCVIKJNSA-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](C)C(C)(C)O > InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1 > KJKIIUAXZGLUND-ICCVIKJNSA-N > C28H44O2 > 412.658 > 412.334130657 > 2 > 74 > 51.450149684028176 > 1 > 2 > 0 > 0 > (1S,3Z)-3-{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-methylidenecyclohexan-1-ol > 6.53 > 5.657397239333335 > -5.31 > 0 > 3 > 0 > 19.043212677718646 > 18.384341369959035 > -0.8498853053671975 > 40.46 > 130.64880000000002 > 5 > 0 > 2.04e-03 g/l > 25-hydroxyergocalciferol > 0 $$$$