diff options
Diffstat (limited to 'graphics/mcf2graph/main_lib.mcf')
-rw-r--r-- | graphics/mcf2graph/main_lib.mcf | 130 |
1 files changed, 122 insertions, 8 deletions
diff --git a/graphics/mcf2graph/main_lib.mcf b/graphics/mcf2graph/main_lib.mcf index 3e2bc95a91..f2868a7ab9 100644 --- a/graphics/mcf2graph/main_lib.mcf +++ b/graphics/mcf2graph/main_lib.mcf @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file main_lib.mcf by Akira Yamaji 2024.01.21 +% molecular library file main_lib.mcf by Akira Yamaji 2024.01.25 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% must use version 5.11 +% must use version 5.12 % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out % first character of line ":" start MCF @@ -149,7 +149,7 @@ CAT:biological;EN:L-Lysine;MW:146.19;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:L-Arginine;MW:174.21;EXA:- : -<30,NH2,!wb,!COOH,@2,\`1,!`1,!2,NH!,//NH,!NH2 +<30,NH2,!wb,!COOH,@2,\`1,!`1,!2,NH!,?NH,!NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Hystidine;MW:155.16;EXA:- @@ -365,12 +365,12 @@ CAT:biological;EN:Salicylic acid;MW:138.12;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:Cinnamic acid;MW:148.16;EXA:- : -<30,Ph,3:/!d+!COOH +<30,Ph,3:/!dr+!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Cinnamaldehyde;MW:132.16;EXA:- : -<30,Ph,3:/!d+!CHO +<30,Ph,3:/!dr+!CHO ; %------------------------------------------------------------------------------ CAT:biological;EN:Caffeic acid;MW:180.16;EXA:1 @@ -380,7 +380,96 @@ CAT:biological;EN:Caffeic acid;MW:180.16;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Vanillin;MW:152.15;EXA:1 : -<30,Ph,2:/OH,3:/O!,5:/CHO +<30,Ph,1:/OH,6:/O!,4:/CHO +; +CAT:biological;EN:alfa-Terpinene;MW:136.24;EXA:- +: +<30,?6,3:/?!,6:/_,{3,5}=db +; +%------------------------------------------------------------------------------ +CAT:biological;EN:beta-Terpinene;MW:136.24;EXA:- +: +<30,?6,3:/?!,6://_,3=db +; +%------------------------------------------------------------------------------ +CAT:biological;EN:gamma-Terpinene;MW:136.24;EXA:- +: +<30,?6,3:/?!,6:/_,{3,6}=db +; +%------------------------------------------------------------------------------ +CAT:biological;EN:delta-Terpinene;MW:136.24;EXA:- +: +<30,?6,3://?!,6:/_,5=db +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Eugenol;MW:164.20;EXA:- +: +<30,Ph,1:/OH,6:/O!,4:/!+!d +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Thymol;MW:150.22;EXA:- +: +<30,Ph,4:/OH,3:/?!,6:/_ +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Anisaldehyde;MW:136.15;EXA:- +: +<30,Ph,4:/CHO,1:/O! +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Benzaldehyde;MW:106.12;EXA:- +: +<30,Ph,4:/CHO +; +%------------------------------------------------------------------------------ +CAT:biological;EN:gamma-Nonalactone;MW:156.23;EXA:- +: +<18,?5,2:O,1:?O,3^-12:/!4 +; +%------------------------------------------------------------------------------ +CAT:biological;EN:gamma-Undecalactone;MW:184.27;EXA:- +: +<18,?5,2:O,1:?O,3^-12:/!6 +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Muscone;MW:238.40;EXA:- +: +<-72,#1,60,-48,60,60,-48,60,60,-48,60,60,-48,60,60,-48,##,&1,9:?O,7:/_ +; +%------------------------------------------------------------------------------ +CAT:biological;EN:alfa-Pinene;MW:136.24;EXA:- +: +<30,?6,3:??,5:/_,5=db,@2,180~zf`1,&4~zb +; +%------------------------------------------------------------------------------ +CAT:biological;EN:beta-Pinene;MW:136.24;EXA:- +: +<30,?6,3:??,5://_,@2,180~zf`1,&4~zb +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Neral;MW:152.24;EXA:- +: +<30,!?,!d,!3,?,!d,-60,CHO +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Geranial;MW:152.24;EXA:- +: +<30,!?,!d,!3,?,!d,!,CHO +; +%------------------------------------------------------------------------------ +CAT:biological;EN:p-Cymene;MW:134.21;EXA:- +: +<30,Ph,4:/?!,1:/_ +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Benzyl-acetate;MW:150.18;EXA:- +: +<30,Ph,@4,\,?O!,O!,!,Ph +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Benzyl-benzoate;MW:212.25;EXA:- +: +<30,Ph,4:/!O!+?O! ; %------------------------------------------------------------------------------ CAT:biological;EN:Stearic acid;MW:284.48;EXA:1 @@ -756,7 +845,7 @@ CAT:biological;EN:Psilocybin;MW:284.248;EXA:1 CAT:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 : #1,<60,-90,60,-30`1.15,150,60,&1,@3,-135,60,-30`1.15,150,&4, - @10,\,O,60`1.33,60,&($3)~si_,@8,-15~si_,O,&12,##, + @10,\,O,60`1.33,60,&$3~si_,@8,-15~si_,O,&12,##, @9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,2:NH,6^180:NH ; %------------------------------------------------------------------------------ @@ -828,6 +917,26 @@ CAT:biological;EN:Fumonisin B1;MW:721.83;EXA:1 <30,!19,@6,*\,O!,?O!2,/COOH,!2,COOH,@7,\*`1.2,O!,?O!2,/COOH,!2,COOH, {5,9}:/*_,{11,16,18'}:*/OH,19:/*NH2 ; +%------------------------------------------------------------------------------ +CAT:biological;EN:Dicumarol;MW:336.295;EXA:- +: +<30,Ph,3=?6,@8,\`1.5,!`1.5,?6,-4=Ph2,{8,14}=db,{10,16}:O,{9,17}:?O,{7,13}:/OH +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Dihydroxybergamotin;MW:338.40;EXA:- +: +<30,Ph,3=?6,6=?5,{10,13}=db,{7,13}:O,8:?O,@5,\,O,!2,!d,/_,!3,/OH,!,??,!OH +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Bergamotin;MW:338.40;EXA:- +: +<30,Ph,3=?6,6=?5,{10,13}=db,{7,13}:O,8:?O,@5,\,O,!2,!d,/_,!3,!d,?! +; +%------------------------------------------------------------------------------ +CAT:biological;EN:Alkannin;MW:288.29;EXA:- +: +<30,Ph,3=?6,9=db,{2,5}:/OH,{7,10}:?O,@8,\,/*OH,!2,!d,?! +; %============================================================================== CAT:synthetic;EN:Benzene;MW:78.11;EXA:- : @@ -2164,7 +2273,7 @@ CAT:pesticide;EN:Benalaxyl;MW:325.4;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Benoxacor;MW:260.1;EXA:- : -<90,Ph,3=?6,7:N,10:O,8:/_,@7,\,?O!,?Cl,!Cl +<90,Ph,3=?6,7:N,10:O,8:/_,@7,\,?O!,/Cl,!Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:1 @@ -2846,6 +2955,11 @@ CAT:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:- : <30,?6,6=dl,4:N,2:O,1:/_,5:?O,6:/Ph,@4,\,??,!Ph,{-4,-2}:/Cl ; +%------------------------------------------------------------------------------ +CAT:biological;EN:Pyrrolnitrin;MW:111;EXA:- +: +<30,Ph,@3,\,?5,{8,11}=db,{1,11}:/Cl,9:NH,2:/NO2, +; %****************************************************************************** CAT:biological;EN:Okadaic acid;MW:805.00;EXA:2 : |