Mrv0541 05061309382D 96106 0 0 0 0 999 V2000 9.7538 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 4.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 4.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9127 1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9646 -1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 6.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 6.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4683 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6104 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4683 6.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4682 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -3.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3249 4.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4683 5.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6104 3.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 3.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6104 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 5.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6104 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 3.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6790 -1.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 7.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1827 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3248 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1827 6.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9646 -3.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1827 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -4.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -0.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3248 5.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1827 5.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4450 2.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -3.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 4.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 2.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 2.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 5.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3248 2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -0.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 4.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3249 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8959 2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 1.7341 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 22 1 0 0 0 0 30 21 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 37 1 0 0 0 0 41 40 1 0 0 0 0 43 36 1 0 0 0 0 44 38 1 0 0 0 0 45 39 1 0 0 0 0 46 42 1 0 0 0 0 47 26 1 0 0 0 0 47 42 1 0 0 0 0 48 35 1 0 0 0 0 49 40 1 0 0 0 0 50 41 1 0 0 0 0 51 48 1 0 0 0 0 52 49 1 0 0 0 0 53 43 1 0 0 0 0 54 44 1 0 0 0 0 55 46 1 0 0 0 0 56 45 1 0 0 0 0 57 50 1 0 0 0 0 58 51 1 0 0 0 0 60 4 1 0 0 0 0 60 5 1 0 0 0 0 60 16 1 0 0 0 0 60 20 1 0 0 0 0 61 6 1 0 0 0 0 61 14 1 0 0 0 0 61 31 1 0 0 0 0 61 32 1 0 0 0 0 62 7 1 0 0 0 0 62 23 1 0 0 0 0 62 31 1 0 0 0 0 62 33 1 0 0 0 0 63 8 1 0 0 0 0 63 17 1 0 0 0 0 63 27 1 0 0 0 0 64 9 1 0 0 0 0 64 15 1 0 0 0 0 64 32 1 0 0 0 0 64 63 1 0 0 0 0 65 18 1 0 0 0 0 65 19 1 0 0 0 0 65 28 1 0 0 0 0 65 59 1 0 0 0 0 66 21 1 0 0 0 0 67 23 2 0 0 0 0 68 29 1 0 0 0 0 69 34 1 0 0 0 0 70 35 1 0 0 0 0 71 36 1 0 0 0 0 72 37 1 0 0 0 0 73 38 1 0 0 0 0 74 39 1 0 0 0 0 75 40 1 0 0 0 0 76 41 1 0 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 44 1 0 0 0 0 80 45 1 0 0 0 0 81 46 1 0 0 0 0 82 52 2 0 0 0 0 83 52 1 0 0 0 0 84 59 2 0 0 0 0 85 22 1 0 0 0 0 85 53 1 0 0 0 0 86 24 1 0 0 0 0 86 54 1 0 0 0 0 87 25 1 0 0 0 0 87 58 1 0 0 0 0 88 26 1 0 0 0 0 88 55 1 0 0 0 0 89 30 1 0 0 0 0 89 56 1 0 0 0 0 90 33 1 0 0 0 0 90 57 1 0 0 0 0 91 47 1 0 0 0 0 91 53 1 0 0 0 0 92 48 1 0 0 0 0 92 54 1 0 0 0 0 93 49 1 0 0 0 0 93 57 1 0 0 0 0 94 50 1 0 0 0 0 94 56 1 0 0 0 0 95 51 1 0 0 0 0 95 55 1 0 0 0 0 96 58 1 0 0 0 0 96 59 1 0 0 0 0 M END > CHEM030773 > chemdb > CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O > InChI=1S/C65H102O31/c1-24-34(69)38(73)44(79)54(86-24)92-48-35(70)25(2)87-58(51(48)95-55-46(81)42(77)47(26(3)88-55)91-53-43(78)36(71)29(68)22-85-53)96-59(84)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-33(62(7,23-67)31(61)12-15-64(32,9)63(27,8)17-19-65)90-57-50(41(76)40(75)49(93-57)52(82)83)94-56-45(80)39(74)37(72)30(21-66)89-56/h10,23-26,28-51,53-58,66,68-81H,11-22H2,1-9H3,(H,82,83) > ULHRDLGYAHWAGO-UHFFFAOYSA-N > C65H102O31 > 1379.4868 > 1378.640506546 > 30 > 143.02103129318235 > 0 > 16 > 0 > 0 > 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-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}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0.56 > -1.4029971616666688 > -2.88 > 1 > 11 > -1 > 11.728890028996178 > 3.30993607282683 > -3.693390105093335 > 485.65000000000026 > 318.1877999999997 > 16 > 0 > 1.82e+00 g/l > 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-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}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Goyasaponin I > 333333-20-3 $$$$