Mrv0541 02241212282D 87 96 0 0 0 0 999 V2000 -4.8321 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -0.7072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8321 -1.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1177 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 0.1179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4032 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 0.1179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6887 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 0.5304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9743 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 1.3554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5453 3.0054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2598 2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.7679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1691 2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9755 0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6900 0.5303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4045 0.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4045 -0.7072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6900 -1.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9756 -0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2611 -1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1190 -1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1190 0.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6900 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4045 1.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7005 -2.9551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9140 -3.7519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3306 -4.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5337 -4.1218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3202 -3.3249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9036 -2.7415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6900 -1.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0682 -4.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5441 -5.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7109 -3.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2942 -3.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 -2.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7264 -3.3249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5129 -4.1218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7160 -4.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1326 -3.7520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3462 -2.9551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7628 -2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 -3.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -5.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 -4.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 -3.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 4.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 3.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4231 4.0219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4231 4.8469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7086 5.2593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9941 4.8468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2797 5.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 6.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 5.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 3.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 0.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 0.6409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3587 1.3554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9462 2.0699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1211 2.0699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7086 1.3554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3587 2.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 1.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -0.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 2.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 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 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 15 18 1 0 0 0 0 20 15 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 3 38 1 1 0 0 0 4 23 1 6 0 0 0 4 24 1 1 0 0 0 23 25 1 0 0 0 0 6 26 1 1 0 0 0 10 27 1 1 0 0 0 13 28 1 6 0 0 0 18 29 1 1 0 0 0 19 30 1 6 0 0 0 19 31 1 1 0 0 0 21 84 1 1 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 1 0 0 0 34 35 1 0 0 0 0 34 40 1 6 0 0 0 35 36 1 0 0 0 0 35 39 1 1 0 0 0 36 37 1 0 0 0 0 36 50 1 6 0 0 0 37 38 1 1 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 45 53 1 1 0 0 0 46 47 1 0 0 0 0 46 52 1 1 0 0 0 47 48 1 0 0 0 0 47 51 1 1 0 0 0 48 49 1 0 0 0 0 48 65 1 6 0 0 0 49 50 1 1 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 56 65 1 6 0 0 0 57 58 1 0 0 0 0 57 64 1 1 0 0 0 58 59 1 0 0 0 0 58 63 1 1 0 0 0 59 60 1 0 0 0 0 59 62 1 6 0 0 0 60 61 1 1 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 1 0 0 0 70 73 1 6 0 0 0 69 74 1 1 0 0 0 68 75 1 1 0 0 0 76 77 1 0 0 0 0 76 81 1 0 0 0 0 77 78 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 80 87 1 6 0 0 0 79 82 1 1 0 0 0 78 83 1 6 0 0 0 81 84 1 1 0 0 0 77 85 1 1 0 0 0 85 86 1 0 0 0 0 67 87 1 6 0 0 0 M END > CHEM023984 > chemdb > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2CC(C)(C)CC3C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)=O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C60H98O27/c1-23-33(64)37(68)43(74)50(78-23)85-46-39(70)35(66)27(20-61)80-52(46)83-32-19-55(3,4)18-26-25-10-11-30-57(6)14-13-31(58(7,22-63)29(57)12-15-60(30,9)59(25,8)17-16-56(26,32)5)82-54-48(42(73)41(72)45(84-54)49(76)77)87-53-47(40(71)36(67)28(21-62)81-53)86-51-44(75)38(69)34(65)24(2)79-51/h10,23-24,26-48,50-54,61-75H,11-22H2,1-9H3,(H,76,77)/t23-,24-,26?,27+,28+,29?,30?,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51-,52-,53-,54+,56+,57-,58-,59+,60+/m0/s1 > GMIGRWUYBKCOSQ-MGVXFCDQSA-N > C60H98O27 > 1251.4039 > 1250.62954793 > 27 > 130.45720447056118 > 0 > 16 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 0.77 > -1.5485251463333352 > -3.01 > 1 > 10 > -1 > 11.90870199337465 > 3.3178957721876667 > -3.685509803033546 > 433.0500000000001 > 294.044 > 14 > 0 > 1.23e+00 g/l > (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 0 > (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid > 441045-44-9 $$$$