Mrv0541 05061306152D 98108 0 0 0 0 999 V2000 -3.6316 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4244 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 24 1 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 27 10 2 0 0 0 0 28 20 1 0 0 0 0 28 27 1 0 0 0 0 29 21 1 0 0 0 0 30 22 1 0 0 0 0 31 12 1 0 0 0 0 32 11 1 0 0 0 0 33 13 1 0 0 0 0 34 24 1 0 0 0 0 35 25 1 0 0 0 0 36 29 1 0 0 0 0 37 30 1 0 0 0 0 38 34 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 43 42 1 0 0 0 0 45 38 1 0 0 0 0 46 39 1 0 0 0 0 47 44 1 0 0 0 0 48 26 1 0 0 0 0 48 44 1 0 0 0 0 49 42 1 0 0 0 0 50 40 1 0 0 0 0 51 41 1 0 0 0 0 52 43 1 0 0 0 0 53 49 1 0 0 0 0 54 45 1 0 0 0 0 55 46 1 0 0 0 0 56 47 1 0 0 0 0 57 50 1 0 0 0 0 58 51 1 0 0 0 0 59 52 1 0 0 0 0 61 4 1 0 0 0 0 61 5 1 0 0 0 0 61 16 1 0 0 0 0 61 20 1 0 0 0 0 62 6 1 0 0 0 0 62 14 1 0 0 0 0 62 31 1 0 0 0 0 62 32 1 0 0 0 0 63 7 1 0 0 0 0 63 23 1 0 0 0 0 63 31 1 0 0 0 0 63 33 1 0 0 0 0 64 8 1 0 0 0 0 64 17 1 0 0 0 0 64 27 1 0 0 0 0 65 9 1 0 0 0 0 65 15 1 0 0 0 0 65 32 1 0 0 0 0 65 64 1 0 0 0 0 66 18 1 0 0 0 0 66 19 1 0 0 0 0 66 28 1 0 0 0 0 66 60 1 0 0 0 0 67 21 1 0 0 0 0 68 22 1 0 0 0 0 69 23 1 0 0 0 0 70 34 1 0 0 0 0 71 35 1 0 0 0 0 72 36 1 0 0 0 0 73 37 1 0 0 0 0 74 38 1 0 0 0 0 75 39 1 0 0 0 0 76 40 1 0 0 0 0 77 41 1 0 0 0 0 78 42 1 0 0 0 0 79 43 1 0 0 0 0 80 44 1 0 0 0 0 81 45 1 0 0 0 0 82 46 1 0 0 0 0 83 47 1 0 0 0 0 84 53 2 0 0 0 0 85 53 1 0 0 0 0 86 60 2 0 0 0 0 87 24 1 0 0 0 0 87 54 1 0 0 0 0 88 25 1 0 0 0 0 88 55 1 0 0 0 0 89 26 1 0 0 0 0 89 56 1 0 0 0 0 90 29 1 0 0 0 0 90 57 1 0 0 0 0 91 30 1 0 0 0 0 91 58 1 0 0 0 0 92 33 1 0 0 0 0 92 59 1 0 0 0 0 93 48 1 0 0 0 0 93 54 1 0 0 0 0 94 49 1 0 0 0 0 94 59 1 0 0 0 0 95 50 1 0 0 0 0 95 55 1 0 0 0 0 96 51 1 0 0 0 0 96 56 1 0 0 0 0 97 52 1 0 0 0 0 97 57 1 0 0 0 0 98 58 1 0 0 0 0 98 60 1 0 0 0 0 M END > CHEM026785 > chemdb > CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O > InChI=1S/C66H106O32/c1-24-34(70)38(74)45(81)54(87-24)93-48-26(3)89-56(47(83)44(48)80)96-51-41(77)37(73)30(22-68)91-58(51)98-60(86)66-18-16-61(4,5)20-28(66)27-10-11-32-62(6)14-13-33(63(7,23-69)31(62)12-15-65(32,9)64(27,8)17-19-66)92-59-52(43(79)42(78)49(94-59)53(84)85)97-57-50(40(76)36(72)29(21-67)90-57)95-55-46(82)39(75)35(71)25(2)88-55/h10,24-26,28-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85) > SHUUAUOAWODYLP-UHFFFAOYSA-N > C66H106O32 > 1411.5286 > 1410.666721296 > 31 > 143.79499284546904 > 0 > 18 > 0 > 0 > 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 0.24 > -2.3471796070000046 > -2.68 > 1 > 11 > -1 > 11.80929660392246 > 3.3178957719010813 > -3.6859093556844895 > 509.04000000000025 > 325.13319999999965 > 17 > 0 > 2.96e+00 g/l > 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 0 > Lablaboside E $$$$