Mrv0541 02241216042D 73 82 0 0 0 0 999 V2000 7.1674 1.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7436 3.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4986 3.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 3.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1236 3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3849 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 2.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 3.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5879 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9210 2.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -0.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 0.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 1.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -1.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -0.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -1.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 1.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 0.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -0.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 2.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1655 -3.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4544 -2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7366 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7366 -3.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 0.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 -1.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4544 -1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7366 -1.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0257 -1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0188 -2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3079 -3.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 -0.6683 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 66 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 64 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 60 68 1 0 0 0 0 61 62 1 0 0 0 0 61 71 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 73 1 0 0 0 0 66 67 1 0 0 0 0 67 70 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 M END > FDB011974 > foodb > CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 > InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-39(62)36(59)41(29(15-52)68-45)70-46-40(63)37(60)42(30(16-53)69-46)71-47-43(35(58)34(57)28(14-51)67-47)72-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3 > WJBORTPOEMQYQL-UHFFFAOYSA-N > C50H80O23 > 1049.1564 > 1048.509038866 > 23 > 109.5889163752129 > 0 > 12 > 0 > 0 > 16'-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)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 > -0.44 > -1.7874060666666627 > -2.75 > 1 > 10 > 0 > 12.184050418630257 > 11.750506494837733 > -3.6486744093698302 > 352.13000000000005 > 243.79980000000003 > 11 > 0 > 1.86e+00 g/l > 16'-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)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 > FDB011974 > Agavasaponin C' $$$$