Mrv1572004221605432D 76 78 0 0 1 0 999 V2000 -1.8621 2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 2.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 1.0580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3882 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 1.7724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4993 1.0580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1507 -1.7999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2618 -2.5144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5618 -1.0855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7368 -1.0855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2618 -1.0855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0868 -2.5144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9743 -0.3710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3243 -0.3710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9757 1.0580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4993 -3.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -1.0855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7368 0.3435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4634 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 1.7724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6882 0.3435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1507 1.0580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2132 1.7724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3882 1.7724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9757 -0.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -1.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -3.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -1.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -1.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -0.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -3.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -3.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 -1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 0.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -0.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8097 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -5.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9118 1.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 -2.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 -1.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9118 -1.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -0.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -1.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 -0.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -1.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9118 0.3435 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 6 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 1 0 0 0 39 13 1 0 0 0 0 39 17 1 0 0 0 0 39 36 1 6 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 6 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 2 0 0 0 0 54 36 1 0 0 0 0 22 55 1 6 0 0 0 35 55 1 6 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 34 58 1 1 0 0 0 19 63 1 6 0 0 0 21 64 1 1 0 0 0 22 65 1 1 0 0 0 23 66 1 6 0 0 0 24 67 1 1 0 0 0 25 68 1 1 0 0 0 26 69 1 6 0 0 0 27 70 1 1 0 0 0 28 71 1 6 0 0 0 29 72 1 6 0 0 0 30 73 1 1 0 0 0 31 74 1 1 0 0 0 34 75 1 6 0 0 0 35 76 1 1 0 0 0 M END > CHEM019428 > chemdb > N.O.O.O.[H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C(=O)C=C2[C@]4([H])C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C)O[C@@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O > InChI=1S/C42H62O16.H3N.3H2O/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;;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3;3*1H2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;;;/m0..../s1 > RSPXVECNDMCBGQ-YMYWBCTMSA-N > C42H71NO19 > 894.018 > 893.46202907 > 16 > 133 > 86.33853584986724 > 0 > 8 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-2-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid amine trihydrate > 2.78 > 3.1302058209999997 > -4.18 > 1 > 7 > -3 > 3.5738490011649686 > 2.961005004154196 > -3.731980846359378 > 267.03999999999996 > 198.8299000000001 > 7 > 0 > 5.45e-02 g/l > (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-2-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid amine trihydrate > 0 > Ammonium glycyrrhizinate trihydrate > 911217-00-0 > ammonium (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-2-{[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl]o $$$$