Mrv1652304282223472D 101112 0 0 1 0 999 V2000 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 1 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 5.2520 -0.3020 0.0000 C 0 0 1 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 0 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 1 0 0 0 0 0 0 0 0 0 4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 1 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 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 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 1 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 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 0 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 1.1270 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 0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.7309 0.0000 C 0 0 2 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 -0.5230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7605 -2.4454 0.0000 C 0 0 1 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 -1.7605 -1.0164 0.0000 O 0 0 0 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 -2.9980 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2355 -1.0164 0.0000 C 0 0 2 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 -2.9980 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -2.4454 0.0000 C 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 -5.4730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0605 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7105 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2980 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5355 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7730 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1855 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7730 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 0.4125 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 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.1270 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 6.1058 -1.1265 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 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 1.8414 0.0000 O 0 0 0 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 8.5520 2.5559 0.0000 C 0 0 2 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 8.5520 1.1270 0.0000 C 0 0 1 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 1.8414 0.0000 O 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 7.3145 3.2704 0.0000 C 0 0 0 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 6.0770 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3645 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 O 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 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 4 10 1 6 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 14 1 6 0 0 0 15 12 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 11 18 1 0 0 0 0 16 19 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 15 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 16 25 1 6 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 27 1 6 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 33 34 1 1 0 0 0 35 34 1 6 0 0 0 35 36 1 0 0 0 0 36 37 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 35 40 1 0 0 0 0 39 41 1 1 0 0 0 38 42 1 6 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 1 0 0 0 47 50 1 6 0 0 0 51 50 1 6 0 0 0 51 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 55 56 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 1 0 0 0 55 58 1 6 0 0 0 54 59 1 1 0 0 0 46 60 1 1 0 0 0 37 61 1 1 0 0 0 36 62 1 1 0 0 0 32 63 1 6 0 0 0 31 64 1 1 0 0 0 30 65 1 6 0 0 0 65 66 1 0 0 0 0 11 67 1 1 0 0 0 8 68 1 6 0 0 0 5 69 1 6 0 0 0 3 70 1 0 0 0 0 3 71 1 0 0 0 0 2 72 1 6 0 0 0 73 72 1 6 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 77 78 1 0 0 0 0 73 78 1 0 0 0 0 78 79 1 1 0 0 0 77 80 1 6 0 0 0 76 81 1 1 0 0 0 75 82 1 6 0 0 0 82 83 1 0 0 0 0 84 83 1 6 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 84 89 1 0 0 0 0 87 90 1 1 0 0 0 86 91 1 6 0 0 0 85 92 1 6 0 0 0 93 92 1 1 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 97 98 1 0 0 0 0 93 98 1 0 0 0 0 96 99 1 6 0 0 0 95100 1 1 0 0 0 94101 1 6 0 0 0 M END > NP0076593 > NP-MRD > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@H]7OC[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O > InChI=1S/C68H110O33/c1-26-51(97-57-50(86)52(32(73)24-90-57)98-55-46(82)38(74)29(70)21-88-55)45(81)49(85)58(93-26)100-54-44(80)41(77)33(20-69)94-61(54)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)96-59-48(84)43(79)42(78)34(95-59)25-92-60-53(40(76)31(72)23-91-60)99-56-47(83)39(75)30(71)22-89-56/h9,26,28-61,69-86H,10-25H2,1-8H3/t26-,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+,54+,55-,56-,57-,58-,59-,60+,61-,65-,66+,67+,68-/m0/s1 > YEFIMTZGZGDHKG-ARMDYYPSSA-N > C68H110O33 > 1455.595 > 1454.692936002 > 32 > 211 > 149.9856042667992 > 0 > 18 > 0 > 0 > (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > 0.22 > -2.7299987993333303 > -2.79 > 1 > 12 > 0 > 11.994015350733786 > 11.612022891025186 > -3.6795685621561445 > 510.43000000000023 > 335.1418 > 17 > 0 > 2.36e+00 g/l > (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > 0 > NP0076593 > (-)-Gleditsioside I $$$$