Mrv0541 05061306152D 88 96 0 0 0 0 999 V2000 13.6934 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 -3.6316 3.8743 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 -4.4566 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 4.6993 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 -1.1566 3.2704 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 12.8684 3.2704 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 -0.3316 3.2704 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 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 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 11.6309 3.9849 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 12.4559 1.1270 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 11.2184 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 3.2704 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 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 11.6309 2.5559 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 11.2184 0.4125 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 -3.6316 4.6993 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 8.4244 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 3.2704 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 11.2184 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 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 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 10.3934 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.2704 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 9.1559 -3.1599 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 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 3.9849 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 11.6309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 2.5559 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 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 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 10 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 25 1 1 0 0 0 0 26 9 2 0 0 0 0 27 19 1 0 0 0 0 27 26 1 0 0 0 0 28 22 1 0 0 0 0 29 23 1 0 0 0 0 30 11 1 0 0 0 0 31 10 1 0 0 0 0 32 12 1 0 0 0 0 33 20 1 0 0 0 0 34 21 1 0 0 0 0 35 25 1 0 0 0 0 36 28 1 0 0 0 0 37 29 1 0 0 0 0 38 35 1 0 0 0 0 39 37 1 0 0 0 0 40 36 1 0 0 0 0 42 41 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 41 1 0 0 0 0 46 40 1 0 0 0 0 47 42 1 0 0 0 0 48 45 1 0 0 0 0 49 43 1 0 0 0 0 50 44 1 0 0 0 0 51 46 1 0 0 0 0 52 47 1 0 0 0 0 54 2 1 0 0 0 0 54 3 1 0 0 0 0 54 15 1 0 0 0 0 54 19 1 0 0 0 0 55 4 1 0 0 0 0 55 20 1 0 0 0 0 55 21 1 0 0 0 0 56 5 1 0 0 0 0 56 13 1 0 0 0 0 56 30 1 0 0 0 0 56 31 1 0 0 0 0 57 6 1 0 0 0 0 57 24 1 0 0 0 0 57 30 1 0 0 0 0 57 32 1 0 0 0 0 58 7 1 0 0 0 0 58 16 1 0 0 0 0 58 26 1 0 0 0 0 59 8 1 0 0 0 0 59 14 1 0 0 0 0 59 31 1 0 0 0 0 59 58 1 0 0 0 0 60 17 1 0 0 0 0 60 18 1 0 0 0 0 60 27 1 0 0 0 0 60 53 1 0 0 0 0 61 22 1 0 0 0 0 62 24 1 0 0 0 0 63 33 2 0 0 0 0 64 33 1 0 0 0 0 65 34 2 0 0 0 0 66 35 1 0 0 0 0 67 36 1 0 0 0 0 68 37 1 0 0 0 0 69 38 1 0 0 0 0 70 39 1 0 0 0 0 71 40 1 0 0 0 0 72 41 1 0 0 0 0 73 42 1 0 0 0 0 74 43 1 0 0 0 0 75 44 1 0 0 0 0 76 48 2 0 0 0 0 77 48 1 0 0 0 0 78 53 2 0 0 0 0 79 55 1 0 0 0 0 80 23 1 0 0 0 0 80 34 1 0 0 0 0 81 25 1 0 0 0 0 81 49 1 0 0 0 0 82 28 1 0 0 0 0 82 51 1 0 0 0 0 83 29 1 0 0 0 0 83 50 1 0 0 0 0 84 32 1 0 0 0 0 84 52 1 0 0 0 0 85 45 1 0 0 0 0 85 52 1 0 0 0 0 86 46 1 0 0 0 0 86 49 1 0 0 0 0 87 47 1 0 0 0 0 87 51 1 0 0 0 0 88 50 1 0 0 0 0 88 53 1 0 0 0 0 M END > CHEM026784 > chemdb > CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O > InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77) > SILMXHKXFXVRML-UHFFFAOYSA-N > C60H94O28 > 1263.3716 > 1262.593162424 > 26 > 130.6221603849903 > 0 > 15 > 0 > 0 > 6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-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 > 0.98 > -0.9830983653333354 > -3.53 > 1 > 9 > -2 > 3.888949531069343 > 3.182109387579771 > -3.6855133093450503 > 454.8000000000002 > 294.0394999999999 > 19 > 0 > 3.74e-01 g/l > 6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-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 D $$$$