Mrv0541 05061311062D 68 75 0 0 0 0 999 V2000 8.9361 3.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9967 3.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1809 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7520 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1809 1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4664 0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7520 2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3243 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7520 1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3244 -0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0388 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0388 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3243 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6099 1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1809 1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4664 3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3231 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4665 1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0388 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 -2.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -1.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -3.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7533 -0.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7533 1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3243 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -1.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 1.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 1.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1809 0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 0.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -0.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6099 0.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 -0.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 0.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -0.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8954 1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 0.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 11 10 1 0 0 0 0 12 9 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 21 7 2 0 0 0 0 22 17 1 0 0 0 0 22 21 1 0 0 0 0 23 18 1 0 0 0 0 24 9 1 0 0 0 0 25 8 1 0 0 0 0 26 10 1 0 0 0 0 27 19 1 0 0 0 0 28 23 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 41 1 1 0 0 0 0 41 2 1 0 0 0 0 41 13 1 0 0 0 0 41 17 1 0 0 0 0 42 3 1 0 0 0 0 42 11 1 0 0 0 0 42 24 1 0 0 0 0 42 25 1 0 0 0 0 43 4 1 0 0 0 0 43 20 1 0 0 0 0 43 24 1 0 0 0 0 43 26 1 0 0 0 0 44 5 1 0 0 0 0 44 14 1 0 0 0 0 44 21 1 0 0 0 0 45 6 1 0 0 0 0 45 12 1 0 0 0 0 45 25 1 0 0 0 0 45 44 1 0 0 0 0 46 15 1 0 0 0 0 46 16 1 0 0 0 0 46 22 1 0 0 0 0 46 39 1 0 0 0 0 47 38 1 0 0 0 0 47 40 1 0 0 0 0 48 18 1 0 0 0 0 49 20 2 0 0 0 0 50 27 2 0 0 0 0 51 27 1 0 0 0 0 52 28 1 0 0 0 0 53 29 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 35 2 0 0 0 0 57 35 1 0 0 0 0 58 38 2 0 0 0 0 59 38 1 0 0 0 0 60 39 2 0 0 0 0 61 47 1 0 0 0 0 62 19 1 0 0 0 0 62 40 1 0 0 0 0 63 23 1 0 0 0 0 63 36 1 0 0 0 0 64 26 1 0 0 0 0 64 37 1 0 0 0 0 65 34 1 0 0 0 0 65 37 1 0 0 0 0 66 32 1 0 0 0 0 66 40 1 0 0 0 0 67 36 1 0 0 0 0 67 39 1 0 0 0 0 68 33 1 0 0 0 0 68 47 1 0 0 0 0 M END > CHEM032730 > chemdb > CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > InChI=1S/C47H68O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,20,22-26,28-34,36-37,40,48,52-55,61H,8-19H2,1-6H3,(H,50,51)(H,56,57)(H,58,59) > BZWGXDPFKVWKCE-UHFFFAOYSA-N > C47H68O21 > 969.0302 > 968.425309238 > 20 > 98.90673934081447 > 0 > 9 > 0 > 0 > 2-(carboxymethoxy)-7-{[4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid > 2.61 > 2.433339285333332 > -4.24 > 1 > 8 > -3 > 2.9304500050585114 > 2.254175985538348 > -3.6790186048776317 > 332.0300000000001 > 225.89960000000013 > 12 > 0 > 5.52e-02 g/l > 2-(carboxymethoxy)-7-{[4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid > 0 > Basellasaponin B > 354552-02-6 $$$$