Mrv0541 01241302352D 67 74 0 0 0 0 999 V2000 -5.2446 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2446 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8157 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1012 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 -11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3868 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6723 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9578 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9578 -9.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -9.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -9.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -8.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -9.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3880 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1025 -11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8170 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8170 -13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1025 -13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3881 -13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6736 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1025 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5315 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5315 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1025 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8170 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3881 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6145 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9001 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1856 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4711 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -7.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -6.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -6.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -5.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -9.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -9.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -10.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 20 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 3 39 1 1 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 1 0 0 0 10 26 1 1 0 0 0 13 27 1 6 0 0 0 18 28 1 1 0 0 0 28 53 1 0 0 0 0 28 29 2 0 0 0 0 17 30 1 6 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 1 0 0 0 37 40 1 6 0 0 0 36 41 1 1 0 0 0 35 42 1 6 0 0 0 34 43 1 1 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 15 46 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 52 53 1 1 0 0 0 51 67 1 6 0 0 0 50 54 1 1 0 0 0 49 55 1 6 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 56 61 1 0 0 0 0 60 62 1 0 0 0 0 57 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 M END > CHEM031330 > chemdb > O[C@@H]1CO[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O > InChI=1S/C50H70O16/c1-45(2)20-21-50(44(61)66-43-40(35(55)29(52)24-62-43)64-34(54)15-10-25-8-11-26(51)12-9-25)28(22-45)27-13-14-31-47(5)18-17-33(63-42-38(58)36(56)37(57)39(65-42)41(59)60)46(3,4)30(47)16-19-48(31,6)49(27,7)23-32(50)53/h8-13,15,28-33,35-40,42-43,51-53,55-58H,14,16-24H2,1-7H3,(H,59,60)/b15-10+/t28-,29+,30?,31?,32+,33-,35-,36-,37-,38+,39-,40+,42+,43-,47-,48+,49+,50+/m0/s1 > WXQNYXVJRJEBPT-XLRBPNDWSA-N > C50H70O16 > 927.0812 > 926.466386192 > 14 > 100.3415395428797 > 0 > 8 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 4.36 > 5.00605350366667 > -4.86 > 1 > 8 > -1 > 9.397757599705425 > 3.5941199364143372 > -3.5273305132422133 > 259.19999999999993 > 235.43800000000005 > 10 > 0 > 1.28e-02 g/l > (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > Tragopogonsaponin B > 134361-65-2 $$$$