Mrv0541 02241208392D 67 74 0 0 0 0 999 V2000 -4.3033 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -0.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -0.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -1.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 -2.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 -1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -2.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 3.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 3.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 -0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 3.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -3.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 19 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 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 41 44 1 0 0 0 0 42 48 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 47 59 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 54 1 0 0 0 0 51 52 1 0 0 0 0 51 58 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 0 0 0 0 53 56 1 0 0 0 0 54 55 1 0 0 0 0 59 60 2 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 62 65 1 0 0 0 0 63 64 2 0 0 0 0 63 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > CHEM031350 > chemdb > COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O > InChI=1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,32-36,38-44,52-56,58-60H,10,13-20,22-25H2,1-8H3 > ZIEJINKTIDWSTF-UHFFFAOYSA-N > C51H76O16 > 945.1395 > 944.513336384 > 14 > 102.54774436871617 > 0 > 8 > 0 > 0 > 5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > 4.29 > 4.214250876999996 > -4.54 > 1 > 8 > 0 > 12.177320796860089 > 9.943250473177711 > -0.8351218782788491 > 251.35999999999996 > 240.9405 > 12 > 0 > 2.74e-02 g/l > 5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > 0 > Tragopogonsaponin M $$$$