Mrv2104 06072104272D 72 81 0 0 1 0 999 V2000 7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 -3.4645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0648 -3.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9311 -2.2716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2507 -2.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0743 -2.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 -2.3290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9984 -2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3512 -3.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 -3.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -3.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2754 -3.6117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9051 -4.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3584 -5.0382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9881 -5.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1645 -5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1820 -4.9903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4589 -5.6316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8292 -4.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6528 -4.8465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0231 -4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8467 -4.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1062 -5.5358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9298 -5.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7359 -6.2730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1892 -6.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0128 -6.9143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3831 -6.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2067 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6600 -6.8185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4836 -6.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2897 -7.5557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7431 -8.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4661 -7.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0958 -8.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9123 -6.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5420 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9953 -7.7475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6250 -8.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0783 -9.1740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7081 -9.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8845 -9.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9019 -9.1261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3553 -9.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2722 -8.3888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9667 -8.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8189 -7.6995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5518 -7.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5523 -4.2531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3759 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0990 -3.5638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -2.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -3.1521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -2.2464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 1 0 0 0 6 20 1 0 0 0 0 20 21 1 1 0 0 0 12 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 1 0 0 0 30 29 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 6 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 1 0 0 0 42 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 39 46 1 0 0 0 0 46 47 1 1 0 0 0 37 48 1 0 0 0 0 30 48 1 0 0 0 0 48 49 1 1 0 0 0 50 49 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 50 59 1 0 0 0 0 59 60 1 6 0 0 0 28 61 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 23 63 1 0 0 0 0 63 64 1 6 0 0 0 4 65 1 0 0 0 0 66 65 1 6 0 0 0 2 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 6 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 66 72 1 0 0 0 0 M END > PHUB000856 > phytohub > C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)CN1 > InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 > REJLGAUYTKNVJM-SGXCCWNXSA-N > C50H83NO21 > 1034.2 > 1033.545758697 > 22 > 155 > 0.9971033544724323 > 111.19279698615995 > 0 > 13 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -0.14 > -1.4375506119999977 > -2.78 > 1 > 1 > 10 > 1 > 12.226082035134647 > 11.779281985325845 > 9.539133055650797 > 337.85999999999996 > 244.7875000000001 > 11 > 0 > 1.71e+00 g/l > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 $$$$