Mrv0541 05061307062D 118130 0 0 0 0 999 V2000 9.2193 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0772 0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 3.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 3.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 -2.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 2.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 2.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 10.6482 6.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 -1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 4.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 2.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -2.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2135 -2.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3627 -0.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 9.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9280 0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 6.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0772 8.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4991 0.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4991 -4.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -4.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 4.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0772 6.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 -4.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 3.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 0.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 0.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 4.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -0.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9338 7.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4991 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 4.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -0.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 0.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -2.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 3.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 5.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -0.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 -2.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 0.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 18 17 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 3 1 0 0 0 0 29 4 1 0 0 0 0 30 11 2 0 0 0 0 31 19 1 0 0 0 0 31 30 1 0 0 0 0 32 22 1 0 0 0 0 33 23 1 0 0 0 0 34 24 1 0 0 0 0 35 21 1 0 0 0 0 36 13 1 0 0 0 0 37 12 1 0 0 0 0 38 20 1 0 0 0 0 39 14 1 0 0 0 0 40 32 1 0 0 0 0 41 33 1 0 0 0 0 42 35 1 0 0 0 0 43 42 1 0 0 0 0 46 40 1 0 0 0 0 47 41 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 50 45 1 0 0 0 0 54 26 1 0 0 0 0 54 44 1 0 0 0 0 55 27 1 0 0 0 0 55 45 1 0 0 0 0 56 28 1 0 0 0 0 56 51 1 0 0 0 0 57 34 1 0 0 0 0 57 53 1 0 0 0 0 58 52 1 0 0 0 0 59 52 1 0 0 0 0 60 51 1 0 0 0 0 61 58 1 0 0 0 0 62 59 1 0 0 0 0 63 46 1 0 0 0 0 64 47 1 0 0 0 0 65 53 1 0 0 0 0 66 49 1 0 0 0 0 67 50 1 0 0 0 0 68 48 1 0 0 0 0 69 60 1 0 0 0 0 70 61 1 0 0 0 0 72 5 1 0 0 0 0 72 6 1 0 0 0 0 72 17 1 0 0 0 0 72 19 1 0 0 0 0 73 7 1 0 0 0 0 73 15 1 0 0 0 0 73 36 1 0 0 0 0 73 37 1 0 0 0 0 74 8 1 0 0 0 0 74 25 1 0 0 0 0 74 36 1 0 0 0 0 74 39 1 0 0 0 0 75 9 1 0 0 0 0 75 16 1 0 0 0 0 75 37 1 0 0 0 0 76 10 1 0 0 0 0 76 20 1 0 0 0 0 76 30 1 0 0 0 0 76 75 1 0 0 0 0 77 18 1 0 0 0 0 77 31 1 0 0 0 0 77 38 1 0 0 0 0 77 71 1 0 0 0 0 78 21 1 0 0 0 0 79 25 2 0 0 0 0 80 29 2 0 0 0 0 81 32 1 0 0 0 0 82 33 1 0 0 0 0 83 34 1 0 0 0 0 84 38 1 0 0 0 0 85 40 1 0 0 0 0 86 41 1 0 0 0 0 87 42 1 0 0 0 0 88 43 1 0 0 0 0 89 44 1 0 0 0 0 90 45 1 0 0 0 0 91 46 1 0 0 0 0 92 47 1 0 0 0 0 93 48 1 0 0 0 0 94 49 1 0 0 0 0 95 50 1 0 0 0 0 96 51 1 0 0 0 0 97 52 1 0 0 0 0 98 53 1 0 0 0 0 99 62 2 0 0 0 0 100 62 1 0 0 0 0 101 71 2 0 0 0 0 102 22 1 0 0 0 0 102 63 1 0 0 0 0 103 23 1 0 0 0 0 103 64 1 0 0 0 0 104 24 1 0 0 0 0 104 65 1 0 0 0 0 105 26 1 0 0 0 0 105 66 1 0 0 0 0 106 27 1 0 0 0 0 106 67 1 0 0 0 0 107 28 1 0 0 0 0 107 69 1 0 0 0 0 108 29 1 0 0 0 0 108 54 1 0 0 0 0 109 35 1 0 0 0 0 109 68 1 0 0 0 0 110 39 1 0 0 0 0 110 70 1 0 0 0 0 111 55 1 0 0 0 0 111 65 1 0 0 0 0 112 56 1 0 0 0 0 112 66 1 0 0 0 0 113 57 1 0 0 0 0 113 63 1 0 0 0 0 114 58 1 0 0 0 0 114 64 1 0 0 0 0 115 59 1 0 0 0 0 115 70 1 0 0 0 0 116 60 1 0 0 0 0 116 67 1 0 0 0 0 117 61 1 0 0 0 0 117 68 1 0 0 0 0 118 69 1 0 0 0 0 118 71 1 0 0 0 0 M END > CHEM027622 > chemdb > CC1OC(OC2C(O)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(C)OC2OC(=O)C23CCC(C)(C)CC2C2=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)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O > InChI=1S/C77H120O41/c1-26-54(108-29(4)80)44(89)49(94)66(105-26)112-56-28(3)107-69(60(51(56)96)116-67-50(95)45(90)55(27(2)106-67)111-65-53(98)57(34(83)24-104-65)113-63-46(91)40(85)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-61(117-68-48(93)43(88)42(87)35(21-78)109-68)58(52(97)59(115-70)62(99)100)114-64-47(92)41(86)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100) > DLMZYWJEFCXXFP-UHFFFAOYSA-N > C77H120O41 > 1701.7521 > 1700.730503342 > 39 > 170.17184699284408 > 0 > 20 > 0 > 0 > 6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-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 > 0.19 > -4.473684225666669 > -2.55 > 1 > 13 > -1 > 11.59294278936845 > 3.2818261813573626 > -3.9470640175908676 > 629.7900000000004 > 381.7563999999996 > 22 > 0 > 4.80e+00 g/l > 6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-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 > Saponarioside B > 214552-00-8 $$$$