Mrv2104 07012113582D 79 86 0 0 1 0 999 V2000 4.6793 -13.2963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1474 -12.6656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3353 -12.8109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3990 -14.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -13.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5869 -14.2175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4277 -11.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -12.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -13.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -14.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -15.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 -13.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7080 -12.7653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8959 -12.9105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7717 -12.3752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5520 -12.4251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3641 -12.2798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5838 -12.2300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5147 -9.9494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0211 -9.2980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9883 -11.9894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2399 -11.7445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2717 -13.2010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7102 -8.5339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6975 -9.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 -11.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4596 -13.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8929 -8.4210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5202 -10.9686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3866 -9.0723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4565 -11.3587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3323 -10.8234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8129 -12.0162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6444 -11.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3193 -11.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8256 -10.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 -12.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9277 -12.7155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3594 -13.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6156 -13.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0202 -11.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8035 -13.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0422 -12.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2585 -8.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5693 -8.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2080 -11.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1503 -11.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3861 -12.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8383 -9.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -11.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2165 -7.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9883 -10.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5820 -7.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5104 -13.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7368 -10.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2068 -13.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8323 -11.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9706 -11.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 -10.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7348 -11.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6679 -10.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -9.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2631 -10.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8016 -12.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0838 -13.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9914 -13.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3482 -11.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6231 -12.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4412 -8.0825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1303 -7.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3131 -7.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 -7.8568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1176 -8.6209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9349 -8.7338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2457 -9.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6113 -9.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 -7.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5763 -14.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8478 -13.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 6 0 0 0 5 9 1 1 0 0 0 6 10 1 6 0 0 0 11 10 1 0 0 0 0 3 5 1 0 0 0 0 2 1 1 0 0 0 0 1 12 1 6 0 0 0 24 20 1 0 0 0 0 15 12 1 6 0 0 0 25 19 1 0 0 0 0 26 18 1 0 0 0 0 27 23 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 25 1 0 0 0 0 31 21 1 0 0 0 0 32 26 1 0 0 0 0 33 21 1 0 0 0 0 34 31 1 0 0 0 0 33 35 1 1 0 0 0 35 36 1 1 0 0 0 38 37 1 1 0 0 0 38 27 1 0 0 0 0 39 13 1 0 0 0 0 40 14 1 0 0 0 0 41 16 1 0 0 0 0 42 40 1 0 0 0 0 43 39 1 0 0 0 0 44 45 1 0 0 0 0 30 45 1 6 0 0 0 46 41 1 0 0 0 0 47 48 2 0 0 0 0 48 60 1 0 0 0 0 20 49 1 1 0 0 0 22 50 1 1 0 0 0 24 51 1 6 0 0 0 29 52 1 6 0 0 0 28 53 1 1 0 0 0 13 54 1 6 0 0 0 31 55 1 1 0 0 0 14 56 1 1 0 0 0 16 57 1 1 0 0 0 58 35 1 0 0 0 0 32 59 1 1 0 0 0 60 58 1 0 0 0 0 61 35 1 0 0 0 0 62 59 1 0 0 0 0 63 47 1 0 0 0 0 64 47 1 0 0 0 0 17 65 1 6 0 0 0 23 66 1 6 0 0 0 21 67 1 1 0 0 0 33 68 1 6 0 0 0 33 43 1 0 0 0 0 17 34 1 0 0 0 0 16 23 1 0 0 0 0 46 38 1 0 0 0 0 24 28 1 0 0 0 0 22 29 1 0 0 0 0 69 44 1 1 0 0 0 69 70 1 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 14 1 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 18 37 1 1 0 0 0 74 75 1 6 0 0 0 19 36 1 6 0 0 0 73 76 1 1 0 0 0 72 77 1 1 0 0 0 20 19 1 0 0 0 0 21 13 1 0 0 0 0 22 15 1 0 0 0 0 27 78 1 0 0 0 0 23 42 1 0 0 0 0 27 79 1 0 0 0 0 M END > PHUB002097 > 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]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,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-/m0/s1 > NODILNFGTFIURN-GZPRDHCNSA-N > C53H90O22 > 1079.281 > 1078.592374538 > 22 > 165 > -3.261746756469732e-05 > 116.87326896794676 > 0 > 14 > 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-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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 > -0.02 > -0.9210698356666672 > -3.14 > 1 > 0 > 8 > 0 > 12.18623760795773 > 11.752724815252483 > -3.648674371948831 > 357.06000000000006 > 260.9266000000001 > 15 > 0 > 7.84e-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-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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 $$$$