Mrv0541 02241209272D 95104 0 0 0 0 999 V2000 -1.0710 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -4.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2151 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9301 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6450 -1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 4.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 4.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 5.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 5.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9301 -2.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2151 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -2.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -3.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6450 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 86 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 84 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 82 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 37 87 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 54 1 0 0 0 0 41 42 1 0 0 0 0 41 51 1 0 0 0 0 42 43 2 0 0 0 0 42 48 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 48 1 0 0 0 0 46 95 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 58 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 57 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 77 1 0 0 0 0 64 65 1 0 0 0 0 64 67 1 0 0 0 0 65 66 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 74 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 75 1 0 0 0 0 72 79 1 0 0 0 0 73 74 1 0 0 0 0 73 90 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 93 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 88 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 M END > CHEM032808 > chemdb > CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O > InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82) > KBGJRGWLUHSDLW-UHFFFAOYSA-N > C64H100O31 > 1365.4602 > 1364.624856482 > 28 > 140.46177868335155 > 0 > 14 > 0 > 0 > 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 0.82 > -1.9772951116666693 > -3.37 > 1 > 10 > -1 > 11.90496855192926 > 3.317895772178047 > -3.678622842890803 > 471.4900000000002 > 313.8684 > 20 > 0 > 5.80e-01 g/l > 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 0 > Acetylsoyasaponin A4 > 117230-33-8 $$$$