Mrv0541 05061312162D 65 72 0 0 0 0 999 V2000 -5.0018 0.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 3.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 -1.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 0.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -1.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 3.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 2.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 -0.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 -2.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -3.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 0.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 -2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -3.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 49 1 0 0 0 0 41 42 2 0 0 0 0 41 48 1 0 0 0 0 41 54 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 54 1 0 0 0 0 45 56 1 0 0 0 0 47 48 1 0 0 0 0 47 62 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 50 51 1 0 0 0 0 51 62 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 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 M END > HMDB0040951 > hmdb > CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-36(58)34(56)32(54)26(19-49)62-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-37(30(52)24(51)20-60-40)64-38-35(57)33(55)31(53)25(18-48)61-38/h7,23-40,48-58H,8-21H2,1-6H3 > KOQPPOSSMNKJPO-UHFFFAOYSA-N > C47H76O18 > 929.0955 > 928.503165628 > 17 > 99.98614020002476 > 0 > 11 > 0 > 0 > 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,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 > 1.04 > 0.13465783399999778 > -3.36 > 1 > 8 > 0 > 12.330609866288306 > 11.854779760885062 > -3.526877458906397 > 294.97999999999996 > 226.6945 > 10 > 0 > 4.03e-01 g/l > 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > 0 > HMDB0040951 > Medicoside F > Medicoside F $$$$