Mrv1718006171818092D 70 77 0 0 0 0 999 V2000 -0.0008 3.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7093 3.8689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0112 2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 3.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 3.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 4.6907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7265 2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 4.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 2.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 3.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 2.6480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1363 3.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 5.0930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4073 5.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 2.2353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4451 1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 3.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 5.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 2.6549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1501 1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 2.2422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8689 1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 1.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2890 2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 1.0043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0077 2.2422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0077 1.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7222 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7264 1.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 3.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 1.8331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 0.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 2.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6439 0.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 3.0404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1428 2.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 1.7905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5715 2.2034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5707 3.0415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8562 3.4534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8556 4.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 3.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 1.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 0.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -0.2721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8539 -0.6907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8547 -1.5155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5693 -1.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2929 -1.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2922 -0.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -3.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -3.8629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1449 -3.4553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4310 -3.8683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4316 -4.6931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1387 -5.1006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8527 -4.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -5.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -5.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -3.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -2.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -1.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 1 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 6 0 0 0 28 32 1 1 0 0 0 30 33 1 1 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 18 20 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 2 34 1 1 0 0 0 20 35 1 6 0 0 0 25 36 1 6 0 0 0 29 37 1 6 0 0 0 31 38 1 0 0 0 0 39 11 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 6 0 0 0 43 46 1 1 0 0 0 42 47 1 6 0 0 0 41 48 1 1 0 0 0 48 49 1 0 0 0 0 50 49 1 6 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 50 55 1 0 0 0 0 51 56 1 1 0 0 0 53 57 1 1 0 0 0 54 58 1 6 0 0 0 58 59 1 0 0 0 0 60 57 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 60 65 1 0 0 0 0 64 66 1 1 0 0 0 63 67 1 6 0 0 0 62 68 1 1 0 0 0 61 69 1 1 0 0 0 52 70 1 6 0 0 0 M END > DB14081 > drugbank > [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@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO > InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1 > WYQVAPGDARQUBT-FGWHUCSPSA-N > C48H78O19 > 959.133 > 958.513730292 > 18 > 145 > 102.06719005127422 > 0 > 12 > 0 > 0 > (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (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-carboxylate > 0.73 > -0.5366987719999975 > -3.08 > 1 > 8 > 0 > 12.201051911554664 > 11.754330014941177 > -3.6121826089009508 > 315.21 > 232.54830000000007 > 10 > 0 > 7.98e-01 g/l > asiaticoside > 0 > DB14081 > experimental > Asiaticoside > Asiaticosid > Centella Scar Ylang Ylang; Dr.Different CICA Metal; Karatica Im Cica Essence Pack; Troiareuke Acsen Recovery > Madecassol $$$$