Mrv1652309272007322D 94103 0 0 0 0 999 V2000 2499.3953 2498.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.6830 2500.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.2565 2497.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.5495 2499.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.0192 2499.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.1176 2497.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.2565 2500.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2500.1075 2500.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.2544 2500.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.2544 2499.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.5319 2500.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.2462 2502.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2505.1034 2502.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.6748 2499.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.3891 2499.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.9604 2499.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2505.1034 2500.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.9604 2502.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2500.8197 2501.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2499.3953 2501.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2496.5443 2499.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.8300 2499.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.8300 2498.3547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.5443 2497.9423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2497.2557 2499.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2497.2557 2498.3547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2497.9699 2497.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.6844 2498.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.1075 2499.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.8218 2499.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.8200 2502.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.1057 2501.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.1057 2500.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2500.8200 2500.4355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.5344 2500.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.5344 2501.6728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2498.6821 2500.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.9677 2500.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.9677 2499.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.6821 2499.1883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2499.3965 2499.6006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2499.3965 2500.4255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2503.6748 2502.0897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.9604 2501.6774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.9604 2500.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.6748 2500.4401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2504.3891 2500.8524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2504.3891 2501.6774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.5450 2497.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2496.5449 2495.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2493.6846 2495.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.8302 2497.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2495.8293 2495.8786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2495.1143 2495.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2494.3994 2495.8786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2494.3995 2496.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.1141 2497.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.8294 2496.7041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2495.1141 2494.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.9710 2494.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.6863 2494.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.1132 2492.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2496.5431 2492.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.9719 2492.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.8287 2495.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2495.8291 2493.4025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.5435 2492.9899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2497.2579 2493.4024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2497.2577 2494.2274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.5434 2494.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.8290 2494.2275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2503.6748 2502.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.6748 2504.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.2440 2505.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2500.8142 2504.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.5291 2503.3281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.2440 2502.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.9590 2503.3281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2502.9588 2504.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.2442 2504.5664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.5292 2504.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2503.6739 2503.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2503.6754 2505.3915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2504.3904 2505.8043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2504.3904 2506.6299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2503.6754 2507.0426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.9605 2506.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.9605 2505.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2505.1053 2505.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.6754 2507.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2505.1053 2507.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2504.3903 2504.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2500.8147 2502.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.1005 2503.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 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 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 22 5 1 0 0 0 0 22 4 1 0 0 0 0 23 6 1 6 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 26 3 1 6 0 0 0 25 7 1 6 0 0 0 36 12 1 6 0 0 0 35 11 1 1 0 0 0 35 9 1 0 0 0 0 30 34 1 0 0 0 0 34 19 1 1 0 0 0 33 8 1 6 0 0 0 46 14 1 1 0 0 0 47 17 1 6 0 0 0 48 13 1 1 0 0 0 44 18 1 6 0 0 0 12 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 39 25 1 0 0 0 0 28 40 1 0 0 0 0 41 29 1 0 0 0 0 40 2 1 1 0 0 0 42 20 1 1 0 0 0 41 1 1 6 0 0 0 33 42 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 51 1 1 0 0 0 53 50 1 6 0 0 0 58 52 1 6 0 0 0 49 58 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 60 61 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 66 62 1 1 0 0 0 67 63 1 6 0 0 0 68 64 1 1 0 0 0 69 60 1 6 0 0 0 71 65 1 1 0 0 0 59 71 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 54 59 1 1 0 0 0 24 49 1 6 0 0 0 76 81 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 75 1 6 0 0 0 80 74 1 6 0 0 0 79 73 1 1 0 0 0 72 78 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 82 1 1 0 0 0 73 83 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 83 84 1 0 0 0 0 84 89 1 1 0 0 0 85 91 1 6 0 0 0 86 90 1 1 0 0 0 87 88 1 0 0 0 0 83 88 1 0 0 0 0 83 92 1 1 0 0 0 43 72 1 6 0 0 0 76 93 1 6 0 0 0 93 94 1 0 0 0 0 M END > NP0081831 > NP-MRD > [H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@@H](O)[C@@H](O[C@]6([H])OC[C@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)OC[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C58H94O28/c1-53(2)16-23-22-8-9-29-55(4)12-11-30(81-52-44(37(70)36(69)42(83-52)47(75)76)85-51-43(35(68)33(66)27(18-60)80-51)84-48-38(71)31(64)24(62)19-77-48)56(5,21-61)28(55)10-13-58(29,7)57(22,6)15-14-54(23,3)46(45(53)74)86-49-40(73)41(25(63)20-78-49)82-50-39(72)34(67)32(65)26(17-59)79-50/h8,23-46,48-52,59-74H,9-21H2,1-7H3,(H,75,76)/t23-,24+,25-,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45-,46+,48-,49-,50-,51-,52+,54+,55-,56+,57+,58+/m0/s1 > KCMJRVQUCCWUGK-RLSXSTIISA-N > C58H94O28 > 1239.362 > 1238.593162387 > 28 > 180 > 129.5443147661909 > 0 > 17 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > -0.61 > -3.3006713426666683 > -2.61 > 1 > 10 > -1 > 11.805813709232229 > 3.317895771889802 > -3.685513179336284 > 453.28000000000014 > 286.41389999999996 > 14 > 0 > 3.07e+00 g/l > (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 0 > NP0081831 > (+)-Impatienoside F $$$$