Mrv0541 05061307222D 85 95 0 0 0 0 999 V2000 5.2099 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5852 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9817 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6286 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8052 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4227 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5409 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 -2.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4075 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9953 1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8494 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0408 -3.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7175 -1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9965 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5261 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0396 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3632 0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4816 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8642 -3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4952 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1866 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3198 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1273 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5545 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9519 -2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3038 0.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7458 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9371 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5693 -0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0989 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1285 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8483 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2903 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2755 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3496 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -0.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 -1.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2309 -1.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4509 2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3939 -3.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2321 -4.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3186 -0.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6422 1.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1432 -3.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 1.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5829 1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3779 0.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 1.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7248 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9360 1.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8822 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6729 -2.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8199 -1.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2162 -0.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9076 0.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6581 -2.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7606 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0248 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4668 -1.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 -1.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 13 12 1 0 0 0 0 21 1 1 0 0 0 0 22 2 1 0 0 0 0 23 6 2 0 0 0 0 23 14 1 0 0 0 0 24 8 1 0 0 0 0 24 14 1 0 0 0 0 25 7 1 0 0 0 0 26 9 1 0 0 0 0 26 25 1 0 0 0 0 27 15 1 0 0 0 0 27 25 1 0 0 0 0 28 15 1 0 0 0 0 29 16 1 0 0 0 0 30 17 1 0 0 0 0 31 18 1 0 0 0 0 32 19 1 0 0 0 0 33 21 1 0 0 0 0 33 28 1 0 0 0 0 34 22 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 38 34 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 39 1 0 0 0 0 43 38 1 0 0 0 0 44 40 1 0 0 0 0 46 32 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 48 41 1 0 0 0 0 49 42 1 0 0 0 0 50 43 1 0 0 0 0 51 44 1 0 0 0 0 52 45 1 0 0 0 0 53 48 1 0 0 0 0 54 3 1 0 0 0 0 54 12 1 0 0 0 0 54 20 1 0 0 0 0 55 4 1 0 0 0 0 55 10 1 0 0 0 0 55 23 1 0 0 0 0 55 26 1 0 0 0 0 56 5 1 0 0 0 0 56 11 1 0 0 0 0 56 27 1 0 0 0 0 56 33 1 0 0 0 0 57 13 1 0 0 0 0 57 21 1 0 0 0 0 58 16 1 0 0 0 0 59 17 1 0 0 0 0 60 18 1 0 0 0 0 61 19 1 0 0 0 0 62 34 1 0 0 0 0 63 35 1 0 0 0 0 64 36 1 0 0 0 0 65 37 1 0 0 0 0 66 38 1 0 0 0 0 67 39 1 0 0 0 0 68 40 1 0 0 0 0 69 41 1 0 0 0 0 70 42 1 0 0 0 0 71 43 1 0 0 0 0 72 44 1 0 0 0 0 73 45 1 0 0 0 0 74 20 1 0 0 0 0 74 49 1 0 0 0 0 75 22 1 0 0 0 0 75 50 1 0 0 0 0 76 24 1 0 0 0 0 76 53 1 0 0 0 0 77 29 1 0 0 0 0 77 49 1 0 0 0 0 78 30 1 0 0 0 0 78 51 1 0 0 0 0 79 31 1 0 0 0 0 79 53 1 0 0 0 0 80 32 1 0 0 0 0 80 52 1 0 0 0 0 81 46 1 0 0 0 0 81 50 1 0 0 0 0 82 47 1 0 0 0 0 82 51 1 0 0 0 0 83 48 1 0 0 0 0 83 52 1 0 0 0 0 84 28 1 0 0 0 0 84 57 1 0 0 0 0 85 54 1 0 0 0 0 85 57 1 0 0 0 0 M END > NP0047744 > NP-MRD > CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 > InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3 > FINVSZXHUNAWLI-UHFFFAOYSA-N > C57H92O28 > 1225.3236 > 1224.57751236 > 28 > 126.75344545746671 > 0 > 16 > 0 > 0 > 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol > -0.89 > -4.039262572666664 > -2.61 > 1 > 11 > 0 > 12.082590483934851 > 11.673272325673947 > -3.676505486237878 > 434.4400000000002 > 282.3168 > 15 > 0 > 3.00e+00 g/l > 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol > 0 > NP0047744 > Avenacoside B $$$$