Mrv0541 02011302592D 59 65 0 0 0 0 999 V2000 2.4383 8.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 8.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 7.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4383 7.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 7.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 8.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8673 8.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 7.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 7.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 8.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5817 9.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 9.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 8.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2962 9.5257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0107 8.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7251 8.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 10.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 10.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 9.9382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7251 9.5257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3382 10.0777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8550 6.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 6.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 7.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 9.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1452 9.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6972 10.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 10.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0562 10.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7591 9.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 11.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 7.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 7.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 6.6382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1340 5.8132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4195 5.4006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2949 5.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2949 6.6382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0094 7.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 5.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 4.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 5.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 7.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 7.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 8.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7064 7.8757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7064 7.0507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9919 6.6382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2774 7.0507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5630 6.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 5.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 6.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 8.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6437 8.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 10.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 9.1132 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 2 0 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 27 57 1 0 0 0 0 14 58 1 1 0 0 0 19 59 1 1 0 0 0 M END > CHEM033982 > chemdb > [H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=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/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1 > XSSCNYMOFYTAGP-PEFDFOJDSA-N > C42H66O15 > 810.9644 > 810.440171442 > 13 > 87.79204732943158 > 0 > 7 > 0 > 0 > (1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-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]henicosane-3,8-dione > 2.56 > 2.2221676016666674 > -3.71 > 1 > 7 > 0 > 12.439378160492808 > 11.91530428521052 > -3.1351458061138135 > 231.12999999999994 > 199.98080000000007 > 8 > 0 > 1.58e-01 g/l > (1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-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]henicosane-3,8-dione > 0 > 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] > 156980-29-9 $$$$