Mrv1909 05211915232D 70 76 0 0 0 0 999 V2000 -1.4386 -3.2261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1503 -3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -4.4588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4366 -4.8733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7213 -4.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7197 -3.6326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0068 -3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -4.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -5.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 -4.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -3.6276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7100 -4.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -4.8628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1373 -4.4513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1365 -3.6252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4200 -3.2109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8509 -3.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -4.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -5.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -2.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -5.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -2.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7499 -0.3346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1749 -0.3469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4665 0.0736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0208 3.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6916 3.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0376 0.9070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1665 -1.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6957 4.4442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7374 3.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 4.8611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7291 4.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7625 1.3194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7458 1.1612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4790 0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 -1.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -1.1845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7458 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 -1.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 -1.5762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2291 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 5.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 3.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 4.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 5.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 2.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -0.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 -1.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 1.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 6 0 0 0 5 8 1 1 0 0 0 4 9 1 6 0 0 0 3 10 1 1 0 0 0 11 7 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 15 17 1 6 0 0 0 14 18 1 1 0 0 0 13 19 1 6 0 0 0 16 20 1 6 0 0 0 10 21 1 0 0 0 0 1 22 1 1 0 0 0 31 28 1 0 0 0 0 32 27 1 0 0 0 0 33 30 1 0 0 0 0 34 35 1 0 0 0 0 35 32 1 0 0 0 0 36 29 1 0 0 0 0 37 29 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 39 40 1 1 0 0 0 42 41 1 1 0 0 0 42 33 1 0 0 0 0 43 23 1 0 0 0 0 44 24 1 0 0 0 0 45 25 1 0 0 0 0 46 44 1 0 0 0 0 47 43 1 0 0 0 0 48 49 1 0 0 0 0 35 49 1 1 0 0 0 50 45 1 0 0 0 0 51 52 2 0 0 0 0 52 61 1 0 0 0 0 28 53 1 6 0 0 0 31 54 1 1 0 0 0 34 55 1 6 0 0 0 23 56 1 6 0 0 0 36 57 1 1 0 0 0 24 58 1 1 0 0 0 25 59 1 1 0 0 0 60 39 1 0 0 0 0 61 60 1 0 0 0 0 62 39 1 0 0 0 0 63 51 1 0 0 0 0 64 51 1 0 0 0 0 26 65 1 6 0 0 0 30 66 1 6 0 0 0 29 67 1 1 0 0 0 37 68 1 6 0 0 0 37 47 1 0 0 0 0 26 38 1 0 0 0 0 25 30 1 0 0 0 0 50 42 1 0 0 0 0 31 34 1 0 0 0 0 24 23 1 0 0 0 0 25 26 1 0 0 0 0 26 24 1 0 0 0 0 27 40 1 1 0 0 0 28 27 1 0 0 0 0 29 23 1 0 0 0 0 33 69 1 0 0 0 0 30 46 1 0 0 0 0 33 70 1 0 0 0 0 46 22 1 6 0 0 0 M END > DB14815 > drugbank > [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 > PWAOOJDMFUQOKB-WCZZMFLVSA-N > C48H82O18 > 947.166 > 946.5501158 > 18 > 148 > 103.38135940875401 > 0 > 12 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0.60 > -0.04242396233333251 > -3.07 > 1 > 7 > 0 > 12.320196356268339 > 11.8523276816068 > -3.612182629439554 > 298.14 > 234.52460000000008 > 12 > 0 > 8.12e-01 g/l > (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0 > DB14815 > investigational > Ginsenoside B2 > Ginsenoside Re $$$$