Mrv1572004251602302D 72 78 0 0 1 0 999 V2000 -0.4733 3.8841 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 0.4452 4.4144 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 5.6645 4.3164 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 5.9337 1.3606 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 1.9520 2.1730 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 3.1895 4.3164 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 2.6907 4.4225 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 1.5395 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 2.1730 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 5.2520 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.6020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 0.0296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 -0.6849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 0.7441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 0.7441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 0.7441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 -0.6849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 1.4586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9355 1.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3645 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1105 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.1730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8522 1.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 2.1730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 3.6020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.0296 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5395 -1.3993 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5855 0.0296 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9355 0.0296 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5395 1.4586 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.1138 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8230 0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 2.1730 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4842 2.4212 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9955 1.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 0.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 1.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 13 12 1 0 0 0 0 15 14 1 0 0 0 0 18 16 2 0 0 0 0 19 17 1 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 24 23 1 0 0 0 0 26 25 1 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 31 20 1 0 0 0 0 28 32 1 6 0 0 0 29 33 1 1 0 0 0 34 27 1 0 0 0 0 35 30 1 0 0 0 0 37 1 1 0 0 0 0 37 2 1 0 0 0 0 37 21 1 0 0 0 0 37 22 1 0 0 0 0 38 3 1 0 0 0 0 38 12 1 0 0 0 0 38 14 1 0 0 0 0 38 19 1 0 0 0 0 39 4 1 6 0 0 0 39 13 1 0 0 0 0 39 17 1 0 0 0 0 39 36 1 1 0 0 0 40 5 1 6 0 0 0 40 10 1 0 0 0 0 40 21 1 0 0 0 0 40 31 1 0 0 0 0 41 6 1 1 0 0 0 41 15 1 0 0 0 0 41 18 1 0 0 0 0 42 7 1 0 0 0 0 42 11 1 0 0 0 0 42 31 1 0 0 0 0 42 41 1 0 0 0 0 43 20 2 0 0 0 0 23 44 1 1 0 0 0 24 45 1 6 0 0 0 25 46 1 6 0 0 0 26 47 1 1 0 0 0 27 48 1 6 0 0 0 49 32 2 0 0 0 0 50 32 1 0 0 0 0 51 33 2 0 0 0 0 52 33 1 0 0 0 0 53 36 1 0 0 0 0 54 36 2 0 0 0 0 22 55 1 6 0 0 0 35 55 1 1 0 0 0 56 28 1 0 0 0 0 56 34 1 0 0 0 0 57 29 1 0 0 0 0 57 35 1 0 0 0 0 30 58 1 1 0 0 0 58 34 1 0 0 0 0 19 59 1 6 0 0 0 21 60 1 1 0 0 0 22 61 1 1 0 0 0 23 62 1 6 0 0 0 24 63 1 1 0 0 0 25 64 1 1 0 0 0 26 65 1 6 0 0 0 27 66 1 1 0 0 0 28 67 1 6 0 0 0 29 68 1 6 0 0 0 30 69 1 1 0 0 0 31 70 1 1 0 0 0 71 34 1 0 0 0 0 35 72 1 6 0 0 0 M CHG 8 1 1 2 1 3 1 4 1 5 1 6 1 7 1 16 1 M CHG 8 44 -1 45 -1 46 -1 47 -1 48 -1 50 -1 52 -1 53 -1 M END > CHEM021066 > chemdb > [H][C@@]1(CC[C@@]2([CH2+])[C@@]([H])(CCC3([CH2+])[C@]2([H])C(=O)[C+]=C2[C@]4([H])C[C@@]([CH2+])(CCC4([CH2+])CC[C@@]32[CH2+])C([O-])=O)C1([CH2+])[CH2+])O[C@]1([H])O[C@]([H])(C([O-])=O)[C@@]([H])([O-])[C@]([H])([O-])[C@@]1([H])OC1([H])O[C@]([H])(C([O-])=O)[C@@]([H])([O-])[C@]([H])([O-])[C@@]1([H])[O-] > InChI=1S/C42H46O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h19,21-31,34-35H,1-15,17H2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34?,35+,38?,39+,40-,41+,42?/m0/s1 > PQRMKKMYUUGNJQ-WVGFFBIBSA-N > C42H46O16 > 806.814 > 806.278585401 > 16 > 104 > 81.68274757194463 > 0 > 0 > 0 > 0 > (3S,4aR,6bS,11R,12aR,14aR,14bS)-3-{[(2R,3R,4S,5S,6S)-6-carboxylato-3-{[(3R,4S,5S,6S)-6-carboxylato-3,4,5-trioxidooxan-2-yl]oxy}-4,5-dioxidooxan-2-yl]oxy}-4,4,6a,6b,8a,11,14b-heptamethyliumyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-13-ylium-11-carboxylate > 4.98 > -22.62645214537188 > -5.11 > 1 > 7 > 4 > 2.0619756105045943 > -14.741595726810257 > -3.7322776974075795 > 289.68000000000006 > 273.8631 > 7 > 0 > 9.53e-03 g/l > (3S,4aR,6bS,11R,12aR,14aR,14bS)-3-{[(2R,3R,4S,5S,6S)-6-carboxylato-3-{[(3R,4S,5S,6S)-6-carboxylato-3,4,5-trioxidooxan-2-yl]oxy}-4,5-dioxidooxan-2-yl]oxy}-4,4,6a,6b,8a,11,14b-heptamethyliumyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-13-ylium-11-carboxylate > 0 > Glycyrrhizate $$$$