Mrv0541 02241218232D 64 72 0 0 0 0 999 V2000 6.4565 0.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3699 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7916 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4585 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 -0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8783 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -2.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -2.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 -0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0298 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0298 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7434 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0298 -2.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0298 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7434 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7434 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4585 -0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4585 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 24 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 24 1 0 0 0 0 13 14 1 0 0 0 0 13 27 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 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 31 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 27 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 25 28 2 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 35 36 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 39 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 43 49 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 52 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 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 54 60 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 62 1 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 64 1 0 0 0 0 62 63 1 0 0 0 0 M END > CHEM027588 > chemdb > CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 > InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-36(55)33(52)38(27(15-47)60-40)63-42-37(56)34(53)39(28(16-48)61-42)62-41-35(54)32(51)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3 > KTFHPQODYKNDKE-UHFFFAOYSA-N > C45H72O19 > 917.0418 > 916.466780122 > 19 > 98.45398071996686 > 0 > 10 > 0 > 0 > 16'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one > -0.26 > -0.6469053629999976 > -3.04 > 1 > 9 > 0 > 12.230136777517238 > 11.77557056611614 > -2.9813780813790727 > 293.21 > 217.34900000000002 > 9 > 0 > 8.33e-01 g/l > 16'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one > 0 > Agavasaponin C > 56316-35-9 $$$$