diff --git a/ComplementaryData/modelCuration/Missingmetaboliteformulas.tsv b/ComplementaryData/modelCuration/Missingmetaboliteformulas.tsv new file mode 100644 index 00000000..50566b17 --- /dev/null +++ b/ComplementaryData/modelCuration/Missingmetaboliteformulas.tsv @@ -0,0 +1,19 @@ +Met ID Met Name Met Formula Source +s_0709[m] ferricytochrome c [mitochondrion] C42H44FeN8O8S2R4 https://www.genome.jp/dbget-bin/www_bget?cpd:C00125 +s_0710[m] ferrocytochrome c [mitochondrion] C42H44FeN8O8S2R4 https://www.genome.jp/dbget-bin/www_bget?cpd:C00126 +s_0773[c] glycogen [cytoplasm] C6H12O6 Monomeric form = glucose +s_0774[v] glycogen [vacuole] C6H12O6 Monomeric form = glucose +s_1107[c] mannan [cytoplasm] C6H12O6 Monomeric form = mannose +s_1108[er] mannan [endoplasmic reticulum] C6H12O6 Monomeric form = mannose +s_2775[m] 3-hydroxybutanoyl-ACP [mitochondrion] C4H7O2SR https://www.genome.jp/dbget-bin/www_bget?C04618 +s_2778[m] trans-but-2-enoyl-ACP [mitochondrion] C4H5OS https://www.ebi.ac.uk/chebi/searchId.do?chebiId=132146 +s_2779[m] trans-hex-2-enoyl-ACP [mitochondrion] C6H9OSR https://www.genome.jp/dbget-bin/www_bget?C05748 +s_2780[m] trans-oct-2-enoyl-ACP [mitochondrion] C8H13OSR https://www.genome.jp/dbget-bin/www_bget?C05751 +s_2812[erm] trans-icos-2-enoyl-CoA [endoplasmic reticulum membrane] C41H72N7O17P3S http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75061 +s_2889[p] trans-icos-2-enoyl-CoA [peroxisome] C41H72N7O17P3S http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75061 +s_2896[p] trans-2,cis-5-dodecadienoyl-CoA [peroxisome] C35H54N7O17P3S http://mousecyc.jax.org/META/NEW-IMAGE?type=COMPOUND&object=CPD0-1162 +s_2904[p] (R)-3-hydroxyoctanoyl-CoA [peroxisome] C29H50N7O18P3S https://www.genome.jp/dbget-bin/www_bget?cpd:C05278 +s_3479[ce] 1-acylglycerophosphoserine (16:0) [cell envelope] C22H44NP10 Found by elemental balance +s_3481[ce] 1-acylglycerophosphoserine (16:1) [cell envelope] C22H42NP10 Found by elemental balance +s_3483[ce] 1-acylglycerophosphoserine (18:0) [cell envelope] C24H48NP10 Found by elemental balance +s_3485[ce] 1-acylglycerophosphoserine (18:1) [cell envelope] C24H46NP10 Found by elemental balance diff --git a/ComplementaryScripts/modelCuration/updateMetaboliteFormula.m b/ComplementaryScripts/modelCuration/updateMetaboliteFormula.m new file mode 100644 index 00000000..48936662 --- /dev/null +++ b/ComplementaryScripts/modelCuration/updateMetaboliteFormula.m @@ -0,0 +1,32 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% model = updateMetaboliteFormula(model) +% +% Reads the data file and updates the metabolite formula information in the model +% +% William T. Scott, Jr. +% Last Update: 2018-08-23 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +% Load model +cd .. +model = loadYeastModel; + +%Load data: +fid = fopen('../ComplementaryData/modelCuration/Missingmetaboliteformulas.tsv','r'); +metaboliteData = textscan(fid,'%s %s %s %s %f32 %s','Delimiter','\t','HeaderLines',1); +fclose(fid); + +%Update formulas: +for i = 1:length(metaboliteData{1}) + for j = 1:length(model.mets) + if strcmp(model.metNames{j},metaboliteData{2}{i}) + model.metFormulas{j} = metaboliteData{3}{i}; + end + end +end + +% Save model +saveYeastModel(model) +cd modelCuration + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/ModelFiles/xml/yeastGEM.xml b/ModelFiles/xml/yeastGEM.xml index 4b630f01..9100d499 100644 --- a/ModelFiles/xml/yeastGEM.xml +++ b/ModelFiles/xml/yeastGEM.xml @@ -10660,7 +10660,7 @@ - + @@ -10680,7 +10680,7 @@ - + @@ -11580,7 +11580,7 @@ - + @@ -11600,7 +11600,7 @@ - + @@ -17324,7 +17324,7 @@ - + @@ -17344,7 +17344,7 @@ - + @@ -25271,7 +25271,7 @@ - + @@ -25328,7 +25328,7 @@ - + @@ -25346,7 +25346,7 @@ - + @@ -25366,7 +25366,7 @@ - + @@ -25994,7 +25994,7 @@ - + @@ -27429,7 +27429,7 @@ - + @@ -27535,7 +27535,7 @@ - + @@ -27673,7 +27673,7 @@ - + @@ -37036,7 +37036,7 @@ - + @@ -37062,7 +37062,7 @@ - + @@ -37093,7 +37093,7 @@ - + @@ -37124,7 +37124,7 @@ - + diff --git a/ModelFiles/yml/yeastGEM.yml b/ModelFiles/yml/yeastGEM.yml index e0f766a0..3738e7e8 100644 --- a/ModelFiles/yml/yeastGEM.yml +++ b/ModelFiles/yml/yeastGEM.yml @@ -5818,6 +5818,7 @@ - id: s_0709 - name: ferricytochrome c - compartment: m + - formula: C42H44FeN8O8S2R4 - charge: 0 - annotation: !!omap - chebi: CHEBI:15991 @@ -5828,6 +5829,7 @@ - id: s_0710 - name: ferrocytochrome c - compartment: m + - formula: C42H44FeN8O8S2R4 - charge: 0 - annotation: !!omap - chebi: CHEBI:16928 @@ -6322,6 +6324,7 @@ - id: s_0773 - name: glycogen - compartment: c + - formula: C6H12O6 - charge: 0 - annotation: !!omap - chebi: CHEBI:28087 @@ -6332,6 +6335,7 @@ - id: s_0774 - name: glycogen - compartment: v + - formula: C6H12O6 - charge: 0 - annotation: !!omap - chebi: CHEBI:28087 @@ -9443,6 +9447,7 @@ - id: s_1107 - name: mannan - compartment: c + - formula: C6H12O6 - charge: 0 - annotation: !!omap - chebi: CHEBI:28808 @@ -9453,6 +9458,7 @@ - id: s_1108 - name: mannan - compartment: er + - formula: C6H12O6 - charge: 0 - annotation: !!omap - chebi: CHEBI:28808 @@ -13780,6 +13786,7 @@ - id: s_2775 - name: 3-hydroxybutanoyl-ACP - compartment: m + - formula: C4H7O2SR - charge: 0 - annotation: !!omap - kegg.compound: C04618 @@ -13809,6 +13816,7 @@ - id: s_2778 - name: trans-but-2-enoyl-ACP - compartment: m + - formula: C4H5OS - charge: 0 - annotation: !!omap - chebi: CHEBI:132146 @@ -13817,6 +13825,7 @@ - id: s_2779 - name: trans-hex-2-enoyl-ACP - compartment: m + - formula: C6H9OSR - charge: 0 - annotation: !!omap - chebi: CHEBI:10727 @@ -13827,6 +13836,7 @@ - id: s_2780 - name: trans-oct-2-enoyl-ACP - compartment: m + - formula: C8H13OSR - charge: 0 - annotation: !!omap - kegg.compound: C05751 @@ -14166,6 +14176,7 @@ - id: s_2812 - name: trans-icos-2-enoyl-CoA - compartment: erm + - formula: C41H72N7O17P3S - charge: 0 - annotation: !!omap - sbo: SBO:0000247 @@ -14951,6 +14962,7 @@ - id: s_2889 - name: trans-icos-2-enoyl-CoA - compartment: p + - formula: C41H72N7O17P3S - charge: 0 - annotation: !!omap - sbo: SBO:0000247 @@ -15009,6 +15021,7 @@ - id: s_2896 - name: trans-2,cis-5-dodecadienoyl-CoA - compartment: p + - formula: C35H54N7O17P3S - charge: 0 - annotation: !!omap - sbo: SBO:0000247 @@ -15082,6 +15095,7 @@ - id: s_2904 - name: (R)-3-hydroxyoctanoyl-CoA - compartment: p + - formula: C29H50N7O18P3S - charge: 0 - annotation: !!omap - chebi: CHEBI:28573 @@ -20186,6 +20200,7 @@ - id: s_3479 - name: 1-acylglycerophosphoserine (16:0) - compartment: ce + - formula: C22H44NP10 - charge: 0 - annotation: !!omap - sbo: SBO:0000247 @@ -20201,6 +20216,7 @@ - id: s_3481 - name: 1-acylglycerophosphoserine (16:1) - compartment: ce + - formula: C22H42NP10 - charge: 0 - annotation: !!omap - sbo: SBO:0000247 @@ -20217,6 +20233,7 @@ - id: s_3483 - name: 1-acylglycerophosphoserine (18:0) - compartment: ce + - formula: C24H48NP10 - charge: 0 - annotation: !!omap - sbo: SBO:0000247 @@ -20233,6 +20250,7 @@ - id: s_3485 - name: 1-acylglycerophosphoserine (18:1) - compartment: ce + - formula: C24H46NP10 - charge: 0 - annotation: !!omap - sbo: SBO:0000247