Mrv0541 02241212282D 85 94 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 2.1211 2.0699 0.0000 O 0 0 0 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 2.1211 0.6409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9461 0.6409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3586 1.3554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9461 2.0699 0.0000 C 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 3.3586 -0.0736 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 2.4231 -1.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.8985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9941 -1.3111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9941 -2.1361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7086 -2.5485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4231 -2.1360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1375 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -3.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -2.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.0735 0.0000 O 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 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 58 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 40 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 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 6 0 0 0 35 39 1 6 0 0 0 34 51 1 1 0 0 0 33 40 1 6 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 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 1 0 0 0 45 48 1 6 0 0 0 44 49 1 1 0 0 0 43 50 1 1 0 0 0 42 51 1 6 0 0 0 52 53 1 0 0 0 0 52 57 1 0 0 0 0 53 54 1 0 0 0 0 53 61 1 1 0 0 0 54 55 1 0 0 0 0 54 60 1 6 0 0 0 55 56 1 0 0 0 0 55 59 1 1 0 0 0 56 57 1 0 0 0 0 56 70 1 6 0 0 0 57 58 1 1 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 64 65 1 0 0 0 0 64 69 1 0 0 0 0 65 66 1 0 0 0 0 65 73 1 1 0 0 0 66 67 1 0 0 0 0 66 72 1 1 0 0 0 67 68 1 0 0 0 0 67 71 1 1 0 0 0 68 69 1 0 0 0 0 68 85 1 6 0 0 0 69 70 1 1 0 0 0 73 74 1 0 0 0 0 75 76 1 0 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 76 85 1 6 0 0 0 77 78 1 0 0 0 0 77 84 1 1 0 0 0 78 79 1 0 0 0 0 78 83 1 1 0 0 0 79 80 1 0 0 0 0 79 82 1 6 0 0 0 80 81 1 1 0 0 0 M END > CHEM023983 > chemdb > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[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/C59H96O26/c1-23-33(63)37(67)42(72)49(77-23)83-45-35(65)27(62)21-76-51(45)81-32-19-54(3,4)18-26-25-10-11-30-56(6)14-13-31(57(7,22-61)29(56)12-15-59(30,9)58(25,8)17-16-55(26,32)5)80-53-47(41(71)40(70)44(82-53)48(74)75)85-52-46(39(69)36(66)28(20-60)79-52)84-50-43(73)38(68)34(64)24(2)78-50/h10,23-24,26-47,49-53,60-73H,11-22H2,1-9H3,(H,74,75)/t23-,24-,26?,27-,28+,29?,30?,31-,32+,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,49-,50-,51-,52-,53+,55+,56-,57-,58+,59+/m0/s1 > SOUGUYQVKJLLLQ-OPHZAVDESA-N > C59H96O26 > 1221.3779 > 1220.618983244 > 26 > 127.78136696844254 > 0 > 15 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(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}-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 > 0.95 > -0.9181902043333363 > -3.15 > 1 > 10 > -1 > 11.909856169278637 > 3.317895772190624 > -3.6795749612347004 > 412.8200000000001 > 288.0815 > 13 > 0 > 8.72e-01 g/l > (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(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}-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)-alpha-L-arabinopyranosyl]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 > 441045-23-4 $$$$