119034 -OEChem-06121812053D 83 87 0 1 0 0 0 0 0999 V2000 5.9341 0.3986 -1.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 2.6314 0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 -0.1310 1.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 -3.1136 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -1.9016 -1.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -0.8893 0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0558 0.2594 -0.5877 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6274 0.1228 -0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1375 -0.3228 0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3097 -0.3080 0.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1940 -1.3354 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 0.3053 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -1.5858 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -0.3304 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4241 0.4520 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2392 0.6316 -1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 1.5331 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.4707 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -0.8340 0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1198 -2.1439 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -1.2119 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 0.8366 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2399 0.7012 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 1.9784 -0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9604 -0.8580 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 0.7940 1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 1.7620 0.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6171 -0.6897 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 1.8282 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3698 -0.0992 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 -1.6981 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 0.5803 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 -1.9802 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 3.0176 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0379 3.0713 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 1.1362 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 0.4819 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -2.2403 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -0.5761 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 -1.8851 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -2.4343 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 0.5453 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -0.0915 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 1.6041 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 2.3092 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 1.5455 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -1.6803 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 -2.4075 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -2.4285 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -3.0296 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.0028 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -2.1126 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 -0.4246 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 1.2618 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 1.1128 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 2.7316 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -0.7364 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -1.9059 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -0.6932 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.1017 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 0.4638 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 1.6992 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 1.7604 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0585 -1.5461 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 -0.7000 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8297 1.8576 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -0.8802 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 0.8692 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -1.6609 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -2.4824 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -2.0329 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1664 0.6234 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 0.5480 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 3.0067 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 3.1060 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 3.9285 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 1.1582 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 3.3945 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1295 3.0204 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 3.1681 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 3.9848 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 0.0155 2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 -3.8677 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 77 1 0 0 0 0 2 24 1 0 0 0 0 2 78 1 0 0 0 0 3 30 1 0 0 0 0 3 82 1 0 0 0 0 4 33 1 0 0 0 0 4 83 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 24 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 33 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 M END > DB14054 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JXSVIVRDWWRQRT-UYDOISQJSA-N/SDF?record_type=3d > [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO > InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 > JXSVIVRDWWRQRT-UYDOISQJSA-N > C30H48O5 > 488.6991 > 488.350174646 > 5 > 83 > 56.63270198508151 > 1 > 4 > 0 > 0 > (1S,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid > 4.81 > 4.2261306460000005 > -4.63 > 0 > 5 > -1 > 13.553793907295336 > 4.744125421269486 > -2.787482617442854 > 97.99 > 136.8342 > 2 > 1 > 1.14e-02 g/l > asiatic acid > 0 $$$$