Mrv0541 05061312012D 74 81 0 0 0 0 999 V2000 2.1091 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0923 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4574 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6826 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1045 -0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0800 1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9261 2.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1110 0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3982 -2.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4785 1.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1192 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6110 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 -6.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 -4.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9129 -1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0955 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 -6.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 -0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 -1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6102 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9269 -4.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 1.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5940 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 -5.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5073 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 -0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 -5.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 -2.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2854 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6831 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8648 1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8263 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9206 -0.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 -7.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 -5.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 0.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0136 -4.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3479 -3.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0848 -4.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1745 -2.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1134 2.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -6.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -5.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6668 -1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 -2.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 -2.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -0.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 14 9 2 0 0 0 0 15 9 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 23 1 1 0 0 0 0 24 10 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 27 20 1 0 0 0 0 28 21 1 0 0 0 0 29 12 1 0 0 0 0 30 11 1 0 0 0 0 31 13 1 0 0 0 0 32 24 1 0 0 0 0 32 25 1 0 0 0 0 33 23 1 0 0 0 0 34 26 1 0 0 0 0 35 27 1 0 0 0 0 36 28 1 0 0 0 0 37 33 1 0 0 0 0 38 36 1 0 0 0 0 39 34 1 0 0 0 0 40 38 1 0 0 0 0 41 37 1 0 0 0 0 42 35 1 0 0 0 0 43 39 1 0 0 0 0 44 40 1 0 0 0 0 45 41 1 0 0 0 0 46 42 1 0 0 0 0 47 2 1 0 0 0 0 47 3 1 0 0 0 0 47 14 1 0 0 0 0 48 4 1 0 0 0 0 48 5 1 0 0 0 0 48 29 1 0 0 0 0 48 31 1 0 0 0 0 49 6 1 0 0 0 0 49 16 1 0 0 0 0 49 29 1 0 0 0 0 49 30 1 0 0 0 0 50 7 1 0 0 0 0 50 17 1 0 0 0 0 50 30 1 0 0 0 0 51 8 1 0 0 0 0 51 15 1 0 0 0 0 51 32 1 0 0 0 0 52 18 1 0 0 0 0 52 22 1 0 0 0 0 52 24 1 0 0 0 0 52 50 1 0 0 0 0 53 25 2 0 0 0 0 54 26 1 0 0 0 0 55 27 1 0 0 0 0 56 33 1 0 0 0 0 57 34 1 0 0 0 0 58 35 1 0 0 0 0 59 36 1 0 0 0 0 60 37 1 0 0 0 0 61 38 1 0 0 0 0 62 39 1 0 0 0 0 63 40 1 0 0 0 0 64 41 1 0 0 0 0 65 47 1 0 0 0 0 66 51 1 0 0 0 0 67 19 1 0 0 0 0 67 43 1 0 0 0 0 68 20 1 0 0 0 0 68 46 1 0 0 0 0 69 21 1 0 0 0 0 69 43 1 0 0 0 0 70 22 1 0 0 0 0 70 44 1 0 0 0 0 71 23 1 0 0 0 0 71 45 1 0 0 0 0 72 28 1 0 0 0 0 72 44 1 0 0 0 0 73 31 1 0 0 0 0 73 46 1 0 0 0 0 74 42 1 0 0 0 0 74 45 1 0 0 0 0 M END > CHEM033814 > chemdb > CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O > InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+ > APVZJAWOWWMSMG-NTEUORMPSA-N > C52H86O22 > 1063.226 > 1062.561074436 > 22 > 114.04403286594916 > 0 > 13 > 0 > 0 > 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one > 0.18 > -1.332677500333335 > -3.07 > 1 > 8 > 0 > 12.190899651830867 > 11.754169602288462 > -3.6486679484627986 > 353.90000000000015 > 256.1416000000001 > 14 > 0 > 9.06e-01 g/l > 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one > 0 > Hoduloside IX > 154971-13-8 $$$$