Mrv0541 02241210522D 97106 0 0 0 0 999 V2000 -0.9466 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 -0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 -2.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 -2.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3778 -1.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3778 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0914 -0.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 -0.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 -0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 0.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 -3.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -2.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 -2.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 2.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 3.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 0.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8064 -1.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0914 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0914 -3.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -1.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 1.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 0.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 2.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 2.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 1.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 0.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -3.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 0.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 -0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0309 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8064 0.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3168 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0533 -1.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -3.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 2.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 2.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 1.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 2.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 3.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 2.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 97 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 95 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 57 1 0 0 0 0 50 51 1 0 0 0 0 50 56 1 0 0 0 0 51 52 1 0 0 0 0 51 55 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 55 69 1 0 0 0 0 56 73 1 0 0 0 0 57 85 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 64 1 0 0 0 0 61 62 1 0 0 0 0 61 66 1 0 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 96 1 0 0 0 0 72 83 1 0 0 0 0 73 74 1 0 0 0 0 73 78 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 79 1 0 0 0 0 76 77 1 0 0 0 0 76 81 1 0 0 0 0 77 78 1 0 0 0 0 77 82 1 0 0 0 0 78 84 1 0 0 0 0 79 80 1 0 0 0 0 85 86 1 0 0 0 0 85 90 1 0 0 0 0 86 87 1 0 0 0 0 86 94 1 0 0 0 0 87 88 1 0 0 0 0 87 93 1 0 0 0 0 88 89 1 0 0 0 0 88 92 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 M END > CHEM022696 > chemdb > CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O > InChI=1S/C66H104O31/c1-11-26(2)53(83)92-47-28(4)88-58(51(96-54-44(78)39(73)36(70)27(3)87-54)50(47)95-56-46(80)41(75)38(72)32(24-68)90-56)97-60(85)66-20-18-61(5,59(84)86-10)22-30(66)29-12-13-34-62(6)16-15-35(63(7,25-69)33(62)14-17-65(34,9)64(29,8)19-21-66)91-57-49(43(77)42(76)48(93-57)52(81)82)94-55-45(79)40(74)37(71)31(23-67)89-55/h12,26-28,30-51,54-58,67-80H,11,13-25H2,1-10H3,(H,81,82) > BMXDKWQTQUHZDL-UHFFFAOYSA-N > C66H104O31 > 1393.5134 > 1392.65615661 > 28 > 143.78440914580068 > 0 > 15 > 0 > 0 > 3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0.88 > -0.15645107233333763 > -3.19 > 1 > 10 > -1 > 11.810422178582048 > 3.363941029479185 > -3.6786228428984202 > 482.4900000000001 > 323.70379999999994 > 21 > 0 > 8.93e-01 g/l > 3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] > 325489-37-0 $$$$