Mrv2104 07012113372D 70 76 0 0 1 0 999 V2000 16.4982 -21.8012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6861 -21.9464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6543 -20.4899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3421 -21.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1543 -21.3157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7467 -19.5688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3740 -21.2658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3049 -18.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5588 -19.4236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8112 -18.3339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7785 -21.0253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1225 -19.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0618 -22.2368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8391 -18.6476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5004 -17.5697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4664 -20.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2149 -18.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5619 -21.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4876 -18.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2497 -22.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3103 -20.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3073 -18.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6831 -17.4569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2467 -20.3945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4952 -18.1621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0300 -20.7803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1768 -18.1082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6031 -21.0521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4346 -20.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1094 -20.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6158 -19.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9058 -21.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7179 -21.7513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1495 -22.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4058 -22.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8103 -20.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5937 -22.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8324 -21.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9982 -20.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9404 -20.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1763 -21.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0906 -20.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6285 -18.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4027 -19.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6512 -18.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0067 -16.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5876 -17.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3722 -16.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7785 -19.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3005 -22.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5270 -19.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9970 -22.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6224 -20.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7608 -20.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9633 -17.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3595 -17.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2179 -20.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5249 -20.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4581 -19.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9376 -21.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1512 -17.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8532 -18.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0533 -19.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5918 -21.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9664 -21.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7815 -23.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1384 -20.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4133 -21.2075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3665 -23.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6380 -22.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 6 16 1 6 0 0 0 7 32 1 6 0 0 0 8 31 1 6 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 3 1 0 0 0 0 13 37 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 3 16 1 1 0 0 0 17 6 1 0 0 0 0 18 7 1 0 0 0 0 19 8 1 0 0 0 0 20 13 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 11 1 0 0 0 0 25 17 1 0 0 0 0 26 18 1 0 0 0 0 27 19 1 0 0 0 0 28 11 1 0 0 0 0 29 24 1 0 0 0 0 28 30 1 1 0 0 0 30 31 1 1 0 0 0 33 32 1 1 0 0 0 33 20 1 0 0 0 0 34 1 1 0 0 0 0 35 2 1 0 0 0 0 36 4 1 0 0 0 0 37 35 1 0 0 0 0 38 34 1 0 0 0 0 39 36 1 0 0 0 0 40 41 2 0 0 0 0 41 58 1 0 0 0 0 9 42 1 1 0 0 0 10 43 1 1 0 0 0 12 44 1 6 0 0 0 14 45 1 6 0 0 0 15 46 1 6 0 0 0 22 47 1 1 0 0 0 23 48 1 1 0 0 0 21 49 1 1 0 0 0 1 50 1 6 0 0 0 24 51 1 1 0 0 0 2 52 1 1 0 0 0 4 53 1 1 0 0 0 54 30 1 0 0 0 0 25 55 1 6 0 0 0 27 56 1 6 0 0 0 26 57 1 6 0 0 0 58 54 1 0 0 0 0 59 30 1 0 0 0 0 60 57 1 0 0 0 0 61 55 1 0 0 0 0 62 56 1 0 0 0 0 63 40 1 0 0 0 0 64 40 1 0 0 0 0 5 65 1 6 0 0 0 13 66 1 6 0 0 0 11 67 1 1 0 0 0 28 68 1 6 0 0 0 28 38 1 0 0 0 0 5 29 1 0 0 0 0 4 13 1 0 0 0 0 39 33 1 0 0 0 0 15 23 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 20 69 1 0 0 0 0 2 1 1 0 0 0 0 20 70 1 0 0 0 0 M END > PHUB002095 > phytohub > [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 > RLDVZILFNVRJTL-IWFVLDDISA-N > C48H82O18 > 947.166 > 946.5501158 > 18 > 148 > 0.00816842808982633 > 103.77779340696395 > 0 > 12 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0.73 > 0.21943086799999983 > -3.39 > 1 > 0 > 7 > 0 > 12.31326468896987 > 11.847210111164959 > -3.648377595753652 > 298.14 > 234.4758000000002 > 13 > 0 > 3.90e-01 g/l > (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 $$$$