Mrv1652304292200172D 102113 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 2 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 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 0 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 6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 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 1 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 1 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 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 1 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.9515 0.0000 C 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 -1.3480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6480 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 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 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 2.5559 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 10.6145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3770 1.1270 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 10.6145 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 11.8520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 3.2704 0.0000 C 0 0 0 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 9.3770 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 1 0 0 0 0 0 0 0 0 0 10.6145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 6.1283 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 10.9556 3.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 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 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 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 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 6 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 32 34 1 1 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 31 37 1 6 0 0 0 30 38 1 1 0 0 0 39 38 1 6 0 0 0 39 40 1 0 0 0 0 40 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 39 44 1 0 0 0 0 42 45 1 6 0 0 0 41 46 1 6 0 0 0 40 47 1 6 0 0 0 29 48 1 6 0 0 0 20 49 1 6 0 0 0 16 50 1 6 0 0 0 11 51 1 6 0 0 0 9 52 1 1 0 0 0 3 53 1 6 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 56 55 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 1 0 0 0 63 62 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 63 68 1 0 0 0 0 68 69 1 6 0 0 0 67 70 1 1 0 0 0 66 71 1 6 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 6 0 0 0 76 79 1 6 0 0 0 80 79 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 80 85 1 0 0 0 0 83 86 1 6 0 0 0 82 87 1 6 0 0 0 81 88 1 6 0 0 0 75 89 1 6 0 0 0 65 90 1 1 0 0 0 60 91 1 1 0 0 0 92 91 1 6 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 92 97 1 0 0 0 0 96 98 1 1 0 0 0 95 99 1 1 0 0 0 94100 1 6 0 0 0 93101 1 1 0 0 0 59102 1 1 0 0 0 M END > NP0077126 > NP-MRD > C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)CO[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H]([C@H](O)[C@@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@@H]8O)[C@@H]7O)C(O)=O)C(C)(C)[C@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)[C@@H]2O[C@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C68H108O34/c1-24-36(74)39(77)43(81)58(93-24)98-50-31(72)23-92-61(53(50)101-59-44(82)40(78)48(25(2)94-59)96-57-46(84)49(30(71)22-91-57)97-55-41(79)37(75)28(69)20-89-55)102-62(88)68-17-16-63(3,4)18-27(68)26-10-11-33-65(7)14-13-35(64(5,6)32(65)12-15-66(33,8)67(26,9)19-34(68)73)95-60-47(85)51(45(83)52(100-60)54(86)87)99-56-42(80)38(76)29(70)21-90-56/h10,24-25,27-53,55-61,69-85H,11-23H2,1-9H3,(H,86,87)/t24-,25-,27-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,55+,56-,57-,58-,59+,60-,61+,65-,66+,67-,68+/m0/s1 > QWSOHMSQIAMCOI-GOTKSWNDSA-N > C68H108O34 > 1469.578 > 1468.672200558 > 33 > 210 > 149.0884095893952 > 0 > 18 > 0 > 0 > (2R,3R,4R,5S,6S)-6-{[(3S,4aS,6aR,6bR,8R,8aR,12aS,14aR,14bR)-8a-({[(2R,3R,4R,5R)-3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,5-dihydroxy-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,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}-3,5-dihydroxy-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid > 0.15 > -2.5936253616666685 > -2.59 > 1 > 12 > -1 > 11.590968005171915 > 3.477877611368238 > -3.9470640175908676 > 527.5000000000002 > 334.98099999999994 > 16 > 0 > 3.81e+00 g/l > (2R,3R,4R,5S,6S)-6-{[(3S,4aS,6aR,6bR,8R,8aR,12aS,14aR,14bR)-8a-({[(2R,3R,4R,5R)-3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,5-dihydroxy-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > NP0077126 > Scaberoside Hc2 $$$$