Mrv1652304292204542D 85 94 0 0 1 0 999 V2000 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 1 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 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 8 13 1 0 0 0 0 13 14 1 1 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 1 0 0 0 17 22 1 1 0 0 0 16 23 1 6 0 0 0 24 23 1 1 0 0 0 24 25 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 24 29 1 0 0 0 0 29 30 1 6 0 0 0 28 31 1 6 0 0 0 27 32 1 1 0 0 0 26 33 1 6 0 0 0 12 34 1 1 0 0 0 11 35 1 6 0 0 0 10 36 1 1 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 4 39 1 1 0 0 0 39 40 1 0 0 0 0 4 41 1 6 0 0 0 3 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 2 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 48 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 52 57 1 0 0 0 0 57 58 1 1 0 0 0 59 58 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 59 64 1 0 0 0 0 62 65 1 6 0 0 0 61 66 1 6 0 0 0 67 66 1 6 0 0 0 67 68 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 67 72 1 0 0 0 0 71 73 1 6 0 0 0 73 74 1 0 0 0 0 70 75 1 1 0 0 0 69 76 1 6 0 0 0 68 77 1 1 0 0 0 60 78 1 1 0 0 0 56 79 1 1 0 0 0 55 80 1 0 0 0 0 55 81 1 0 0 0 0 52 82 1 1 0 0 0 49 83 1 6 0 0 0 44 84 1 1 0 0 0 2 85 1 1 0 0 0 M END > NP0081828 > NP-MRD > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[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)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C58H94O27/c1-22-31(63)34(66)38(70)49(78-22)83-43-32(64)25(61)19-77-51(43)84-44-37(69)36(68)42(47(74)75)82-52(44)80-30-12-13-55(5)28(56(30,6)21-60)11-14-58(8)29(55)10-9-23-24-17-53(2,3)45(73)46(54(24,4)15-16-57(23,58)7)85-48-40(72)41(26(62)20-76-48)81-50-39(71)35(67)33(65)27(18-59)79-50/h9,22,24-46,48-52,59-73H,10-21H2,1-8H3,(H,74,75)/t22-,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 > KOYGXAWQHQQPNM-SUBLQJJFSA-N > C58H94O27 > 1223.363 > 1222.598247767 > 27 > 179 > 126.52022968748254 > 0 > 16 > 0 > 0 > (2S,3S,4S,5S,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,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > -0.09 > -2.2537613760000017 > -2.82 > 1 > 10 > -1 > 11.806424062299197 > 3.363941029464819 > -3.679578467083644 > 433.0500000000001 > 284.8701999999999 > 13 > 0 > 1.86e+00 g/l > (2S,3S,4S,5S,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,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 0 > NP0081828 > (+)-Impatienoside C $$$$