Mrv0541 05061312202D 68 75 0 0 0 0 999 V2000 -0.2015 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -2.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 -0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 -0.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4883 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4883 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9173 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 -2.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9173 -0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3462 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 3.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 3.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 -0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 0.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 -0.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 0.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -0.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 -0.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4883 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4883 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0607 -0.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3462 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3462 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0607 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 61 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 8 1 0 0 0 0 4 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 61 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 63 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 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 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 47 1 0 0 0 0 41 42 1 0 0 0 0 42 44 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 2 0 0 0 0 47 48 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 50 58 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 57 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 60 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 M END > CHEM034155 > chemdb > COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O > InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-34(57)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-36(59)37(35(58)38(67-42)39(60)62-8)66-40-33(56)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,50-59H,10-21H2,1-8H3 > FBNHNCMZFHURCE-UHFFFAOYSA-N > C49H78O19 > 971.1322 > 970.513730314 > 17 > 103.51483557456962 > 0 > 10 > 0 > 0 > methyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate > 2.52 > 1.2512626426666675 > -3.76 > 1 > 8 > 0 > 12.168812699724098 > 11.737803492061266 > -3.6483775752843544 > 301.04999999999995 > 235.51880000000006 > 11 > 0 > 1.68e-01 g/l > methyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate > 0 > Calenduloside H methyl ester > 155740-14-0 $$$$