73412 -OEChem-05171816423D 84 88 0 1 0 0 0 0 0999 V2000 -2.7496 2.7902 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 -1.1428 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 -3.0633 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 -0.2639 2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 2.9497 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.5522 -2.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 0.8818 0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9912 -0.3481 -0.5381 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5573 -0.1881 -0.8289 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2261 0.3605 0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2298 0.3987 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0771 1.5014 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 1.7178 0.9413 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8106 0.3691 0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9672 -0.4354 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.5851 -0.4114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1452 -1.6157 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -0.9388 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 1.5755 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 0.7600 -0.0364 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0030 1.9863 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 1.3191 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 -1.0856 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6732 -1.6842 -1.0608 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8543 0.6159 -2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -0.9844 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.6025 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.7916 0.4536 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7049 0.6209 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 0.7128 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -1.8686 0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5080 1.3911 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 -0.5455 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.7679 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -3.1192 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 -3.0081 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 -1.1211 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -0.3252 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 2.4540 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 0.8518 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 2.0415 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -0.8207 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -2.2968 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -2.0406 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -0.3696 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -1.9619 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 1.9162 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 2.4354 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 1.7326 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 2.1806 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 2.9498 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 2.2613 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 0.6341 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -1.7637 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -1.2185 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 0.3743 -2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 0.3930 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 1.6946 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 -1.5170 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -1.5340 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -0.8870 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.1445 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -1.6446 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 1.5377 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 0.4924 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -2.0412 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.7088 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3818 0.6794 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5896 1.4116 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 2.4092 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 1.1677 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 -0.5990 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 -0.3684 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 3.5736 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -3.0943 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -3.3517 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -3.9530 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1105 -0.9944 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -3.5167 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 -3.9868 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -2.9539 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 -2.9645 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 -0.0527 3.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 3.6160 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 74 1 0 0 0 0 2 23 1 0 0 0 0 2 78 1 0 0 0 0 3 24 1 0 0 0 0 3 79 1 0 0 0 0 4 30 1 0 0 0 0 4 83 1 0 0 0 0 5 34 1 0 0 0 0 5 84 1 0 0 0 0 6 34 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 23 1 0 0 0 0 14 30 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 26 2 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 16 42 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 20 34 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 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 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 31 66 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 M END > DB14037 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PRAUVHZJPXOEIF-AOLYGAPISA-N/SDF?record_type=3d > [H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O > InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 > PRAUVHZJPXOEIF-AOLYGAPISA-N > C30H48O6 > 504.708 > 504.345089266 > 6 > 84 > 57.47205405666678 > 1 > 5 > 0 > 0 > (1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-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 > 3.52 > 2.9173658490000003 > -4.15 > 0 > 5 > -1 > 13.530807290751863 > 4.644743565244088 > -2.789446682069287 > 118.22 > 138.4267 > 2 > 0 > 3.56e-02 g/l > madecassic acid > 0 $$$$