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metabolite update
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@ludwigc
ludwigc committed Nov 23, 2024
1 parent 2c38a16 commit 8bbcb25
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Showing 29 changed files with 161 additions and 245 deletions.
0 ...set_metabolites/new/Acetyl-Choline.mlInfo → ...r/reset_metabolites/Acetyl-Choline.mlInfo
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0 ...s/new/Adenosine-5-Diphosphate(ADP).mlInfo → ...lites/Adenosine-5-Diphosphate(ADP).mlInfo
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14 changes: 7 additions & 7 deletions ...tes/new/Adenosine-5-Phosphate(AMP).mlInfo → ...bolites/Adenosine-5-Phosphate(AMP).mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00004 SMP00009 SMP00019 SMP00044 SMP00050 SMP00059 S
KEGG : map00230 map00260 map00330 map00340 map00910
CHEBI : 16027
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;2;001 8;1;000 14;1;000
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009 0;1;010 0;1;011 0;1;012 0;1;013 0;1;014
C13HSQC : 1 1 1 1 1 0 0 1 0 0 0 0 0 1
CO_HSQC : 0 0 0 0 0 0 0 0 0 0 0 0 0 0
C13Intensities : 1 1 1 1 1 0 0 1 0 0 0 0 0 1
H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;2;012 8;1;000 14;1;000
N15Index :
C13chemicalShift : 89.587 77.275 73.283 87.141 66.203 0 0 155.264 0 0 0 0 0 142.61
H1chemicalShift : 6.095 4.775 4.513 4.372 4.038 8.16 8.542
C13chemicalShift : 89.587 77.275 73.283 87.141 66.203 0 0 155.264 0 0 0 0 0 142.61
H1chemicalShift : 6.095 4.775 4.513 4.372 4.038 8.16 8.542
N15chemicalShift :
jCC :
jCH :
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12 changes: 6 additions & 6 deletions ...mr/reset_metabolites/new/Adenosine.mlInfo → ...py/nmr/reset_metabolites/Adenosine.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB :
KEGG :
CHEBI : 16335
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009 0;1;010 0;1;011 0;1;012 0;1;013 0;1;014
C13HSQC : 1 1 1 1 1 0 0 1 0 0 0 0 0 1
CO_HSQC : 0 0 0 0 0 0 0 0 0 0 0 0 0 0
C13Intensities : 1 1 1 1 1 0 0 1 0 0 0 0 0 1
H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;1;001 5;1;002 8;1;000 14;1;000
N15Index :
C13chemicalShift : 91.059 76.669 73.468 88.594 64.384 0 0 155.288 0 0 0 0 0 143.312
H1chemicalShift : 6.032 4.737 4.425 4.286 3.909 3.856 8.177 8.301
C13chemicalShift : 91.059 76.669 73.468 88.594 64.384 0 0 155.288 0 0 0 0 0 143.312
H1chemicalShift : 6.032 4.737 4.425 4.286 3.909 3.856 8.177 8.301
N15chemicalShift :
jCC :
jCH :
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12 changes: 6 additions & 6 deletions ...tes/new/AdenosineTriphosphate(ATP).mlInfo → ...bolites/AdenosineTriphosphate(ATP).mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00004 SMP00009 SMP00019 SMP00033 SMP00039 SMP00040 S
KEGG : map00010 map00020 map00190 map00230 map00260 map00270 map00330 map00340 map00520 map00561 map00562 map00670 map00910
CHEBI : 15422
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009 0;1;010 0;1;011 0;1;012 0;1;013 0;1;014
C13HSQC : 1 1 1 1 1 0 0 1 0 0 0 0 0 1
CO_HSQC : 0 0 0 0 0 0 0 0 0 0 0 0 0 0
C13Intensities : 1 1 1 1 1 0 0 1 0 0 0 0 0 1
H1Index : 1;1;000 2;1;000 3;1;000 4;1;000 5;1;001 5;1;002 8;1;000 14;1;000
N15Index :
C13chemicalShift : 89.279 76.957 72.963 86.609 67.786 0 0 155.369 0 0 0 0 0 142.499
H1chemicalShift : 6.148 4.82 4.644 4.423 4.311 4.252 8.241 8.546
C13chemicalShift : 89.279 76.957 72.963 86.609 67.786 0 0 155.369 0 0 0 0 0 142.499
H1chemicalShift : 6.148 4.82 4.644 4.423 4.311 4.252 8.241 8.546
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...tes/new/Alpha-Hydroxy-HippuricAcid.mlInfo → ...bolites/Alpha-Hydroxy-HippuricAcid.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB :
KEGG :
CHEBI : 68451
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 6;2;003 5;2;003 4;1;000 9;1;000
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009
C13HSQC : 0 1 1 1 1 1 0 0 1
CO_HSQC : 0 0 0 0 0 0 0 0 0
C13Intensities : 0 1 1 1 1 1 0 0 1
H1Index : 2;1;000 3;1;000 4;1;000 5;1;000 6;1;000 9;1;000
N15Index :
C13chemicalShift : 0 0 0 135.122 131.413 130.052 0 0 75.684
H1chemicalShift : 7.816 7.537 7.633 5.52
C13chemicalShift : 0 130.052 135.122 131.413 131.413 130.052 0 0 75.684
H1chemicalShift : 7.816 7.537 7.633 7.537 7.816 5.52
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...lites/new/Alpha-ketoisovalericAcid.mlInfo → ...tabolites/Alpha-ketoisovalericAcid.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB :
KEGG :
CHEBI : 16530
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 3;1;000 5;6;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005
C13HSQC : 0 0 1 1 1
CO_HSQC : 0 0 0 0 0
C13Intensities : 0 0 1 1 1
H1Index : 3;1;000 4;3;123 5;3;123
N15Index :
C13chemicalShift : 0 0 39.542 0 18.864
H1chemicalShift : 3.033 1.117
C13chemicalShift : 0 0 39.542 18.864 18.864
H1chemicalShift : 3.033 1.117 1.117
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...nmr/reset_metabolites/new/Anserine.mlInfo → ...bpy/nmr/reset_metabolites/Anserine.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB :
KEGG :
CHEBI : 18323
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;1;000 3;1;001 3;1;002 5;1;000 6;1;000 7;3;001 9;2;001 10;2;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009 0;1;010
C13HSQC : 0 1 1 0 1 1 1 0 1 1
CO_HSQC : 0 0 0 0 0 0 0 0 0 0
C13Intensities : 0 1 1 0 1 1 1 0 1 1
H1Index : 2;1;000 3;1;001 3;1;002 5;1;000 6;1;000 7;3;123 9;2;012 10;2;012
N15Index :
C13chemicalShift : 0 56.101 28.558 0 122.833 138.774 35.194 0 34.53 38.184
H1chemicalShift : 4.487 3.227 3.051 7.115 8.288 3.783 2.686 3.205
C13chemicalShift : 0 56.101 28.558 0 122.833 138.774 35.194 0 34.53 38.184
H1chemicalShift : 4.487 3.227 3.051 7.115 8.288 3.783 2.686 3.205
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...tabolites/new/ArgininosuccinicAcid.mlInfo → ...t_metabolites/ArgininosuccinicAcid.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00020 SMP00059 SMP00067
KEGG : map00250 map00330
CHEBI :
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;1;000 3;2;001 4;1;001 4;1;002 5;2;001 7;1;000 9;1;001 9;1;002
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009
C13HSQC : 0 1 1 1 1 0 1 0 1
CO_HSQC : 0 0 0 0 0 0 0 0 0
C13Intensities : 0 1 1 1 1 0 1 0 1
H1Index : 2;1;000 3;2;012 4;1;001 4;1;002 5;2;012 7;1;000 9;1;001 9;1;002
N15Index :
C13chemicalShift : 0 56.852 30.122 26.425 43.254 0 57.353 0 43.142
H1chemicalShift : 3.763 1.892 1.71 1.635 3.258 4.238 2.784 2.538
C13chemicalShift : 0 56.852 30.122 26.425 43.254 0 57.353 0 43.142
H1chemicalShift : 3.763 1.892 1.71 1.635 3.258 4.238 2.784 2.538
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...reset_metabolites/new/Beta-Alanine.mlInfo → ...nmr/reset_metabolites/Beta-Alanine.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00007 SMP00016 SMP00046 SMP00067
KEGG : map00240 map00250 map00410 map00640
CHEBI : 16958
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;2;001 3;2;001
C13Index : 0;1;001 0;1;002 0;1;003
C13HSQC : 0 1 1
CO_HSQC : 1 2 2
C13Intensities : 1 1 1
H1Index : 2;2;012 3;2;012
N15Index :
C13chemicalShift : 0 36.576 39.354
H1chemicalShift : 2.172 3.187
C13chemicalShift : 180.0 36.576 39.354
H1chemicalShift : 2.172 3.187
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions .../nmr/reset_metabolites/new/Betaine.mlInfo → ...abpy/nmr/reset_metabolites/Betaine.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00004 SMP00033 SMP00123
KEGG : map00260 map00270
CHEBI : 41139
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;2;001 5;9;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005
C13HSQC : 0 1 1 1 1
CO_HSQC : 0 0 0 0 0
C13Intensities : 0 1 1 1 1
H1Index : 2;2;012 3;3;123 4;3;123 5;3;123
N15Index :
C13chemicalShift : 0 68.642 0 0 55.857
H1chemicalShift : 3.889 3.252
C13chemicalShift : 180.0 68.642 55.857 55.857 55.857
H1chemicalShift : 3.889 3.252 3.252 3.252
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions .../reset_metabolites/new/ButyricAcid.mlInfo → .../nmr/reset_metabolites/ButyricAcid.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00073 SMP00456
KEGG :
CHEBI : 30772
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;2;001 3;2;001 4;3;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004
C13HSQC : 0 1 1 1
CO_HSQC : 1 2 2 2
C13Intensities : 1 1 1 1
H1Index : 2;2;012 3;2;012 4;3;123
N15Index :
C13chemicalShift : 0 42.347 22.073 15.916
H1chemicalShift : 2.146 1.544 0.911
C13chemicalShift : 180.0 42.347 22.073 15.916
H1chemicalShift : 2.146 1.544 0.911
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...r/reset_metabolites/new/Cadaverine.mlInfo → ...y/nmr/reset_metabolites/Cadaverine.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB :
KEGG :
CHEBI : 18127
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 5;4;001 4;4;001 3;2;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005
C13HSQC : 1 1 1 1 1
CO_HSQC : 0 0 0 0 0
C13Intensities : 1 1 1 1 1
H1Index : 1;2;012 2;2;012 3;2;012 4;2;012 5;2;012
N15Index :
C13chemicalShift : 0 0 25.904 32.864 42.825
H1chemicalShift : 2.68 1.496 1.349
C13chemicalShift : 42.825 32.864 25.904 32.864 42.825
H1chemicalShift : 2.68 1.496 1.349 1.496 2.68
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...r/reset_metabolites/new/CapricAcid.mlInfo → ...y/nmr/reset_metabolites/CapricAcid.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00052 SMP00456
KEGG :
CHEBI : 30813
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;2;001 3;2;001 4;2;001 7;6;001 8;2;001 9;2;001 10;3;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009 0;1;010
C13HSQC : 0 1 1 1 1 1 1 1 1 1
CO_HSQC : 0 0 0 0 0 0 0 0 0 0
C13Intensities : 0 1 1 1 1 1 1 1 1 1
H1Index : 2;2;012 3;2;012 4;2;012 5;2;0123 6;2;012 7;2;012 8;2;012 9;2;012 10;3;123
N15Index :
C13chemicalShift : 0 33.931 24.666 28.938 0 0 29.299 31.766 22.621 14.078
H1chemicalShift : 2.357 1.638 1.327 1.278 1.26 1.281 0.891
C13chemicalShift : 180.0 33.931 24.666 28.938 29.299 29.299 29.299 31.766 22.621 14.078
H1chemicalShift : 2.357 1.638 1.327 1.278 1.278 1.278 1.26 1.281 0.891
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions .../reset_metabolites/new/CaproicAcid.mlInfo → .../nmr/reset_metabolites/CaproicAcid.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00052 SMP00456 SMP00480
KEGG :
CHEBI : 30776
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;2;001 3;2;001 4;2;001 5;2;001 6;3;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006
C13HSQC : 0 1 1 1 1 1
CO_HSQC : 0 0 0 0 0 0
C13Intensities : 0 1 1 1 1 1
H1Index : 2;2;012 3;2;012 4;2;012 5;2;012 6;3;123
N15Index :
C13chemicalShift : 0 40.298 28.152 33.66 24.386 15.865
H1chemicalShift : 2.153 1.534 1.258 1.29 0.866
C13chemicalShift : 180.0 40.298 28.152 33.66 24.386 15.865
H1chemicalShift : 2.153 1.534 1.258 1.29 0.866
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...reset_metabolites/new/CaprylicAcid.mlInfo → ...nmr/reset_metabolites/CaprylicAcid.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00052 SMP00456 SMP00480
KEGG :
CHEBI : 28837
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;2;001 3;2;001 4;2;001 6;4;001 7;2;001 8;3;001 8;3;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008
C13HSQC : 0 1 1 1 1 1 1 1
CO_HSQC : 0 0 0 0 0 0 0 0
C13Intensities : 0 1 1 1 1 1 1 1
H1Index : 2;2;012 3;2;012 4;2;012 5;2;012 6;2;012 7;2;012 8;3;123 9;3;123
N15Index :
C13chemicalShift : 0 39.476 27.892 30.905 0 33.171 23.887 14.57
H1chemicalShift : 2.144 1.591 1.318 1.289 1.308 0.927 0.86
C13chemicalShift : 180.0 39.476 27.892 30.905 33.171 33.171 23.887 14.57 14.57
H1chemicalShift : 2.144 1.591 1.318 1.289 1.289 1.308 0.927 0.86
N15chemicalShift :
jCC :
jCH :
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12 changes: 6 additions & 6 deletions ...yl-D-aspartate(UreidosuccinicAcid).mlInfo → ...yl-D-aspartate(UreidosuccinicAcid).mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00046 SMP00067
KEGG : map00240 map00250
CHEBI : 15859
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
C13Index : 0;1;001 0;1;002 0;1;003
C13HSQC : 0 1 1
CO_HSQC : 0 0 0
C13Intensities : 0 1 1
H1Index : 2;1;000 3;1;001 3;1;002
N15Index :
C13chemicalShift : 0 56.496 43.8
H1chemicalShift : 4.245 2.643 2.467
C13chemicalShift : 180.0 56.496 43.8
H1chemicalShift : 4.245 2.643 2.467
N15chemicalShift :
jCC :
jCH :
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12 changes: 6 additions & 6 deletions ...yl-L-aspartate(UreidosuccinicAcid).mlInfo → ...yl-L-aspartate(UreidosuccinicAcid).mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00046 SMP00067
KEGG : map00240 map00250
CHEBI : 15859
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
C13Index : 0;1;001 0;1;002 0;1;003
C13HSQC : 0 1 1
CO_HSQC : 0 0 0
C13Intensities : 0 1 1
H1Index : 2;1;000 3;1;001 3;1;002
N15Index :
C13chemicalShift : 0 56.141 42.911
H1chemicalShift : 4.237 2.681 2.459
C13chemicalShift : 180.0 56.141 42.911
H1chemicalShift : 4.237 2.681 2.459
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions ...mr/reset_metabolites/new/Carnosine.mlInfo → ...py/nmr/reset_metabolites/Carnosine.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00007 SMP00044
KEGG : map00340 map00410
CHEBI : 15727
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 2;1;000 3;1;001 3;1;002 5;1;000 6;1;000 8;2;001 9;2;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005 0;1;006 0;1;007 0;1;008 0;1;009
C13HSQC : 0 1 1 0 1 1 0 1 1
CO_HSQC : 0 0 0 0 0 0 0 0 0
C13Intensities : 0 1 1 0 1 1 0 1 1
H1Index : 2;1;000 3;1;001 3;1;002 5;1;000 6;1;000 8;2;012 9;2;012
N15Index :
C13chemicalShift : 0 57.57 30.799 0 119.878 137.425 0 34.825 38.58
H1chemicalShift : 4.465 3.172 3.023 7.076 8.077 2.665 3.225
C13chemicalShift : 180.0 57.57 30.799 180.0 119.878 137.425 180.0 34.825 38.58
H1chemicalShift : 4.465 3.172 3.023 7.076 8.077 2.665 3.225
N15chemicalShift :
jCC :
jCH :
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14 changes: 7 additions & 7 deletions .../nmr/reset_metabolites/new/Choline.mlInfo → ...abpy/nmr/reset_metabolites/Choline.mlInfo
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Expand Up @@ -13,14 +13,14 @@ SMPDB : SMP00025 SMP00033 SMP00123
KEGG : map00260 map00270 map00564
CHEBI : 15354
CID :
C13Index :
C13HSQC :
CO_HSQC :
C13Intensities :
H1Index : 1;2;001 2;2;001 5;9;001
C13Index : 0;1;001 0;1;002 0;1;003 0;1;004 0;1;005
C13HSQC : 1 1 1 1 1
CO_HSQC : 0 0 0 0 0
C13Intensities : 1 1 1 1 1
H1Index : 1;2;012 2;2;012 3;3;123 4;3;123 5;3;123
N15Index :
C13chemicalShift : 58.493 70.148 0 0 56.698
H1chemicalShift : 4.052 3.502 3.187
C13chemicalShift : 58.493 70.148 56.698 56.698 56.698
H1chemicalShift : 4.052 3.502 3.187 3.187 3.187
N15chemicalShift :
jCC :
jCH :
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