Mrv0541 05061311052D 68 75 0 0 0 0 999 V2000 8.9353 3.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9959 3.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 1.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -1.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0367 -0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3295 1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3222 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3222 -0.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1801 2.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7512 0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1801 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7512 2.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3235 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -1.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0367 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7512 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3236 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0380 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0380 1.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3235 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6091 1.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1801 1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 3.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0367 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4657 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0380 -1.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 -2.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -1.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -3.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7525 -0.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7525 1.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3235 2.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -1.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 1.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 1.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 1.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 1.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1801 0.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 0.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6091 0.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 -0.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 0.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8946 1.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 0.6756 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 1 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 > CHEM032729 > 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)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > InChI=1S/C47H70O21/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/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59) > JYRSMGIIEWZYRJ-UHFFFAOYSA-N > C47H70O21 > 971.0461 > 970.440959302 > 20 > 99.83282682190256 > 0 > 10 > 0 > 0 > 2-(carboxymethoxy)-3,8-dihydroxy-7-{[4-(hydroxymethyl)-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}-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid > 2.27 > 2.1194917819999994 > -4.16 > 1 > 8 > -3 > 2.9465132884087972 > 2.259855610848085 > -3.6790186048776317 > 335.1900000000001 > 226.88250000000014 > 12 > 0 > 6.79e-02 g/l > 2-(carboxymethoxy)-3,8-dihydroxy-7-{[4-(hydroxymethyl)-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}-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid > 0 > Basellasaponin A > 354552-00-4 $$$$