Mrv0541 02011302522D 58 64 0 0 0 0 999 V2000 -6.7806 -6.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4950 -6.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4950 -7.5127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7806 -7.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 -7.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 -6.6877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3516 -6.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -7.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -7.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -6.6877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6372 -5.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -5.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -6.2752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9227 -5.4502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2082 -6.6877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4938 -6.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -4.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 -4.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -5.0377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4938 -5.4502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8807 -4.8982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3639 -8.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 -8.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 -5.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -5.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -7.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -5.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 -5.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 -4.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -4.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -3.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -7.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6385 -7.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3529 -8.3377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3529 -9.1627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6384 -9.5753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9240 -9.1628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9240 -8.3377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2095 -7.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2095 -9.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6385 -10.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0674 -9.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0674 -7.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4963 -7.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2108 -6.6877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.9253 -7.1002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9253 -7.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.2108 -8.3377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4963 -7.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7819 -8.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2108 -9.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6398 -8.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6398 -6.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2108 -5.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -4.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -5.8627 0.0000 H 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 14 11 1 0 0 0 0 19 14 1 0 0 0 0 14 13 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 3 41 1 1 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 1 0 0 0 10 25 1 1 0 0 0 13 26 1 6 0 0 0 15 34 1 6 0 0 0 20 27 1 1 0 0 0 21 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 18 33 2 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 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 1 0 0 0 39 42 1 6 0 0 0 38 43 1 1 0 0 0 37 44 1 6 0 0 0 36 45 1 1 0 0 0 45 52 1 0 0 0 0 46 47 1 0 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 46 51 1 0 0 0 0 51 52 1 1 0 0 0 50 53 1 6 0 0 0 49 54 1 6 0 0 0 48 55 1 1 0 0 0 47 56 1 6 0 0 0 14 57 1 1 0 0 0 19 58 1 1 0 0 0 M END > CHEM034084 > chemdb > [H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C > InChI=1S/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,37-,39-,40+,41-,42-/m0/s1 > DJTBMSMWOCJLIX-CFRPBXSBSA-N > C42H68O14 > 796.9809 > 796.460906884 > 13 > 87.8448079996021 > 0 > 7 > 0 > 0 > (1R,2R,3S,5R,6R,9S,10R,14R,17S)-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one > 3.04 > 2.929622318666668 > -3.94 > 1 > 7 > 0 > 12.107872538235 > 11.62086783222258 > -3.6121823516836606 > 214.05999999999997 > 199.50660000000005 > 7 > 0 > 9.11e-02 g/l > (1R,2R,3S,5R,6R,9S,10R,14R,17S)-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one > 0 > Mabiogenin 3-[rhamnosyl-(1->6)-glucoside] $$$$