Mrv0541 02241208542D 92101 0 0 0 0 999 V2000 4.2867 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 -0.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1440 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1440 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8590 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 92 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 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 19 1 0 0 0 0 18 83 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 21 79 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 76 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 76 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 44 1 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 2 0 0 0 0 40 50 1 0 0 0 0 42 43 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 47 1 0 0 0 0 46 71 1 0 0 0 0 47 48 1 0 0 0 0 47 59 1 0 0 0 0 48 49 1 0 0 0 0 48 73 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 0 0 0 0 53 54 1 0 0 0 0 53 81 1 0 0 0 0 54 55 1 0 0 0 0 55 58 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 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 69 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 68 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 69 70 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 91 2 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 M END > CHEM034023 > chemdb > CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO > InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+ > DTIRRQKBWVMPSW-OBGWFSINSA-N > C65H94O27 > 1307.4257 > 1306.598247802 > 24 > 135.61693447305532 > 0 > 12 > 0 > 0 > 6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 2.07 > 1.1554947746666682 > -4.02 > 1 > 10 > -1 > 11.9119426126771 > 3.302064331221935 > -3.672687979278791 > 412.57000000000005 > 313.3868000000001 > 19 > 0 > 1.25e-01 g/l > 6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Theasaponin B1 > 160539-68-4 $$$$