Mrv0541 02241211282D 67 74 0 0 0 0 999 V2000 -0.6958 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -1.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -3.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0203 -0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0203 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0203 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 -0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 0.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -1.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 0.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -0.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 -1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 -2.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 -1.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 2.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 1.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 1.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 1.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 3.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 2.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 0.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 3.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 66 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 33 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 47 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 41 48 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 47 57 1 0 0 0 0 47 58 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 53 1 0 0 0 0 50 56 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 57 59 1 0 0 0 0 58 62 1 0 0 0 0 58 65 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 61 67 1 0 0 0 0 62 64 1 0 0 0 0 M END > CHEM022666 > chemdb > CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O > InChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61) > KUOJCJXXMJCHIN-UHFFFAOYSA-N > C47H72O20 > 957.0626 > 956.461694744 > 20 > 100.2300717026156 > 0 > 11 > 0 > 0 > 6-[(8a-carboxy-4-formyl-8-hydroxy-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 1.46 > 0.03520125600000126 > -3.07 > 1 > 8 > -2 > 4.628651225284137 > 3.261831324607864 > -3.672686773180174 > 329.12 > 227.07660000000004 > 10 > 0 > 8.11e-01 g/l > 6-[(8a-carboxy-4-formyl-8-hydroxy-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > Quillaic acid 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] > 97892-86-9 $$$$