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. 2024 Feb 16;5(1):102884. doi: 10.1016/j.xpro.2024.102884

Table 3.

List of targeted metabolites

Metabolite group ID Formula Exact mass Pubchem ID CAS # KEGG ID HMDB ID HMDB super class HMDB class HMDB sub class
1-methyladenosine C11H15N5O4 281.1124 27476 15763-06-1 C02494 HMDB0003331 Nucleosides, nucleotides, and analogs Purine nucleosides NA
1-methylhistamine C6H11N3 125.0953 3614 501-75-7 C05127 HMDB0000898 Organic nitrogen compounds Organonitrogen compounds Amines
1-methyl-L-histidine C7H11N3O2 169.0851 92105 332-80-9 C01152 HMDB0000001 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
1-methylnicotinamide C7H9N2O+ 137.0715 457 3106-60-3 C02918 HMDB0000699 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives
2,3-dihydroxybenzoic acid C7H6O4 154.0266 19 303-38-8 C00196 HMDB0000397 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives
2,3-pyridinedicarboxylic acid C7H5NO4 167.0219 1066 89-00-9 C03722 HMDB0000232 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives
2-aminoadipic_acid C6H11NO4 161.0688 469 542-32-5 C00956 HMDB0000510 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
2-aminobutyric_acid C4H9NO2 103.0633 80283 1492-24-6 C02356 HMDB0000452 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
2-aminoisobutyric_acid C4H9NO2 103.0633 6119 62-57-7 C03665 HMDB0001906 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
2-aminooctanoic_acid C8H17NO2 159.1259 69522 644-90-6 - HMDB0000991 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
2-deoxyadenosine C10H13N5O3 251.1018 13730 958-09-8 C00559 HMDB0000101 Nucleosides, nucleotides, and analogs Purine nucleosides Purine 2′-deoxyribonucleosides
2-deoxyguanosine C10H13N5O4 267.0968 135398592 961-07-9 C00330 HMDB0000085 Nucleosides, nucleotides, and analogs Purine nucleosides Purine 2′-deoxyribonucleosides
2-hydroxy-3-methylbutyric acid C5H10O3 118.0630 99823 4026-18-0 - HMDB0000407 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
2-hydroxybutyric acid C4H8O3 104.0473 11266 600-15-7 C05984 HMDB0000008 Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives
2-hydroxyglutaric acid C5H8O5 148.0372 43 2889-31-8 C03196 HMDB0000694 Organic acids and derivatives Hydroxy acids and derivatives Short-chain hydroxy acids and derivatives
2-hydroxyisocaproic acid C6H12O3 132.0786 92779 498-36-2 - HMDB0000665 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
2-isopropylmalic acid C7H12O5 176.0685 77 3237-44-3 C02504 HMDB0000402 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
2-oxo-4-methylthiobutyric acid C5H8O3S 148.0194 473 583-92-6 C01180 HMDB0001553 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
3-aminobutyric_acid C4H9NO2 103.0633 10932 541-48-0 - HMDB0031654 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
3-aminoisobutyric_acid C4H9NO2 103.0633 64956 144-90-1 C05145 HMDB0003911 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
3-guanidinopropionic_acid C4H9N3O2 131.0695 67701 353-09-3 C03065 HMDB0013222 Organic nitrogen compounds Organonitrogen compounds Guanidines
3-hydroxybenzoic acid C7H6O3 138.0317 7420 99-06-9 C00587 HMDB0002466 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives
3-hydroxybutyric acid C4H8O3 104.0473 441 300-85-6 C01089 HMDB0000357 Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives
3-hydroxy-DL-kynurenine C10H12N2O4 224.0797 11811 606-14-4 C03227 HMDB0011631 Organic oxygen compounds Organooxygen compounds Carbonyl compounds
3-hydroxyhippuric acid C9H9NO4 195.0532 450268 1637-75-8 - HMDB0006116 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives
3-hydroxyisobutyric acid C4H8O3 104.0473 87 2068-83-9 C06001 HMDB0000023 Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives
3-hydroxyphenylacetic acid C8H8O3 152.0473 12122 621-37-4 C05593 HMDB0000440 Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids
3-methyl-2-oxovaleric acid C6H10O3 130.0630 47 1460-34-0 C00671 HMDB0000491 Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives
3-methylbutyrylglycine C7H13NO3 159.0895 546304 16284-60-9 - HMDB0000678 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
3-methylhistamine C6H11N3 125.0953 69520 644-42-8 - HMDB0001861 Organic nitrogen compounds Organonitrogen compounds Amines
3-methyl-L-histidine C7H11N3O2 169.0851 64969 368-16-1 C01152 HMDB0000479 Organic acids and derivatives Organic acids and derivatives Amino acids, peptides, and analogs
3-methylphenylacetic acid C9H10O2 150.0681 12121 621-36-3 - HMDB0002222 Benzenoids Benzene and substituted derivatives Toluenes
3-methylthiopropionic acid C4H8O2S 120.0245 563 646-01-5 C08276 HMDB0001527 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
3-phenyllactic acid C9H10O3 166.0630 3848 828-01-3 - HMDB0000779 Phenylpropanoids and polyketides Phenylpropanoic acids NA
4-aminobutyric_acid C5H11NO2 117.0790 119 56-12-2 C00334 HMDB0000112 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
4-hydroxyphenylpyruvic acid C9H8O4 180.0423 979 156-39-8 C01179 HMDB0000707 Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives
4-oxo-L-proline C5H7NO3 129.0426 107541 4347-18-6 C01877 - - - -
4-pyridoxic acid C8H9NO4 183.0532 6723 82-82-6 C00847 HMDB0000017 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives
5-hydroxyindoleacetic acid C10H9NO3 191.0582 1826 54-16-0 C05635 HMDB0000763 Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives
5-methoxy-DL-tryptophan C12H14N2O3 234.1004 151018 2504-22-5 - HMDB0002339 Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives
7-methylguanosine C11H15N5O5 297.1073 135445750 20244-86-4 C20674 HMDB0001107 Nucleosides, nucleotides, and analogs Purine nucleosides NA
Acadesine C9H14N4O5 258.0964 17513 2627-69-2 C04663 HMDB0062179 Nucleosides, nucleotides, and analogs Imidazole ribonucleosides and ribonucleotides NA
Acetylcarnitine C9H17NO4 203.1158 7045767 3040-38-8 C02571 HMDB0000201 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Adenine C5H5N5 135.0545 190 73-24-5 C00147 HMDB0000034 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives
Adenosine C10H13N5O4 267.0968 60961 58-61-7 C00212 HMDB0000050 Nucleosides, nucleotides, and analogs Purine nucleosides NA
Asymmetric dimethyl arginine C8H18N4O2 202.1430 123831 30315-93-6 C03626 HMDB0001539 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Agmatine C5H14N4 130.1218 199 306-60-5 C00179 HMDB0001432 Organic nitrogen compounds Organonitrogen compounds Guanidines
Alanine C3H7NO2 89.0477 5950 56-41-7 C00041 HMDB0000161 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Allantoic acid C4H8N4O4 176.0546 203 99-16-1 C00499 HMDB0001209 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Allantoin C4H6N4O3 158.0440 204 97-59-6 C01551 HMDB0000462 Organoheterocyclic compounds Azoles Imidazoles
Alpha-ketoglutaric acid C5H6O5 146.0215 51 328-50-7 C00026 HMDB0000208 Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives
Alpha-ketoisovaleric acid C5H8O3 116.0473 49 759-05-7 C00141 HMDB0000019 Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives
Arachidonoylcarnitine C31H54NO4 504.4053 137628528 36816-11-2 - HMDB0006455 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Arachidoylcarnitine C27H53NO4 455.3975 53477833 - - - - - -
Arginine C6H14N4O2 174.1117 6322 74-79-3 C00062 HMDB0000517 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Argininosuccinic acid C10H18N4O6 290.1226 16950 2387-71-5 C03406 HMDB0000052 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Asparagine C4H8N2O3 132.0535 6267 70-47-3 C00152 HMDB0000168 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Aspartic acid C4H7NO4 133.0375 5960 56-84-8 C00049 HMDB0000191 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Atrolactic acid C9H10O3 166.0630 1303 515-30-0 - HMDB0142137 Benzenoids Benzene and substituted derivatives NA
Beta_alanine C3H7NO2 89.0477 239 107-95-9 C00099 HMDB0000056 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Beta-hydroxyisovaleric acid C5H10O3 118.0630 69362 625-08-1 - HMDB0000754 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
Betaine C5H11NO2 117.0790 247 107-43-7 C00719 HMDB0000043 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Beta-muricholic acid C24H40O5 408.2876 119473 39016-49-4 - HMDB0000865 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives
Butenoylcarnitine C11H19NO4 229.1314 134822127 - - - - - -
Butyrylcarnitine C11H21NO4 231.1471 213144 25576-40-3 C02862 HMDB0002013 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
cAMP C10H12N5O6P 329.0525 6076 60-92-4 C00575 HMDB0000058 Nucleosides, nucleotides, and analogs Purine nucleotides Cyclic purine nucleotides
Carnitine C7H15NO3 161.1052 10917 541-15-1 C00318 HMDB0000062 Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts
Carnosine C9H14N4O3 226.1066 439224 305-84-0 C00386 HMDB0000033 Organic acids and derivatives Peptidomimetics Hybrid peptides
CDP-choline C14H26N4O11P2 488.1073 13804 987-78-0 C00307 HMDB0001413 Nucleosides, nucleotides, and analogs Pyrimidine nucleotides Pyrimidine ribonucleotides
CDP-ethanolamine C11H20N4O11P2 446.0604 123727 3036-18-8 C00570 HMDB0001564 Nucleosides, nucleotides, and analogs Pyrimidine nucleotides Pyrimidine ribonucleotides
cGMP C10H12N5O7P 345.0474 135398570 7665-99-8 C00942 HMDB0001314 Nucleosides, nucleotides, and analogs Purine nucleotides Cyclic purine nucleotides
Chenodeoxycholic acid C24H40O4 392.2927 10133 474-25-9 C02528 HMDB0000518 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives
Cholesterol sulfate C27H46O4S 466.3117 65076 1256-86-6 C18043 HMDB0000653 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids
Cholic acid C24H40O5 408.2876 221493 81-25-4 C00695 HMDB0000619 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives
Choline C5H14NO 104.1075 305 62-49-7 C00114 HMDB0000097 Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts
Citraconic acid C5H6O4 130.0266 643798 498-23-7 C02226 HMDB0000634 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
Citramalic acid C5H8O5 148.0372 1081 597-44-4 C00815 HMDB0000426 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
Citric acid C6H8O7 192.0270 311 77-92-9 C00158 HMDB0000094 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives
Citrulline C6H13N3O3 175.0957 9750 372-75-8 C00327 HMDB0000904 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
CMPF C12H16O5 240.0998 123979 86879-39-2 - HMDB0061112 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
Creatine C4H9N3O2 131.0695 586 57-00-1 C00300 HMDB0000064 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Creatinine C4H7N3O 113.0589 588 60-27-5 C00791 HMDB0000562 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Cyclic-di-GMP C20H24N10O14P2 690.0949 135440063 61093-23-0 C16463 - - - -
Cysteine sulfinic acid C3H7NO4S 153.0096 1549098 1115-65-7 C00606 HMDB0000996 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Cystine C6H12N2O4S2 240.0239 67678 56-89-3 C00491 HMDB0000192 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Cytidine C9H13N3O5 243.0855 6175 65-46-3 C00475 HMDB0000089 Nucleosides, nucleotides, and analogs Pyrimidine nucleosides NA
Cytosine C4H5N3O 111.0433 597 71-30-7 C00380 HMDB0000630 Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives
Decadienoylcarnitine C17H29NO4 311.2097 71464495 128305-29-3 - HMDB0013325 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Decanoylcarnitine C17H33NO4 315.2410 10245190 1492-27-9 C03299 HMDB0000651 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
decatrienoylcarnitine C17H27NO4 309.1940 71464493 - - - - - -
Decenoylcarnitine C17H31NO4 313.2253 129628702 - - HMDB0013205 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Deoxycholic acid C24H40O4 392.2927 222528 83-44-3 C04483 HMDB0000626 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives
Dihydroorotic acid C5H6N2O4 158.0328 439216 5988-19-2 C00337 HMDB0003349 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Dodecanoylcarnitine C19H37NO4 343.2723 168381 25518-54-1 - HMDB0002250 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Dodecenoylcarnitine C19H35NO4 341.2566 129664620 - - HMDB0013326 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Eicoseneoylcarnitine C27H51NO4 453.3818 71464507 - - - - - -
Ethanolamine C2H7NO 61.0528 700 141-43-5 C00189 HMDB0000149 Organic nitrogen compounds Organonitrogen compounds Amines
Ethylmalonic acid C5H8O4 132.0423 11756 601-75-2 - HMDB0000622 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
FAD C27H33N9O15P2 785.1571 643975 146-14-5 C00016 HMDB0001248 Nucleosides, nucleotides, and analogs Flavin nucleotides NA
Fumaric acid C4H4O4 116.0110 444972 110-17-8 C00122 HMDB0000134 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives
Gamma-glutamylvaline C10H18N2O5 246.1216 7015683 2746-34-1 - HMDB0011172 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Glucosamine C6H13NO5 179.0794 439213 3416-24-8 C00329 HMDB0001514 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates
Glutamic_acid C5H9NO4 147.0532 33032 56-86-0 C00025 HMDB0000148 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Glutamine C5H10N2O3 146.0691 5961 56-85-9 C00064 HMDB0000641 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Glutaric_acid C5H8O4 132.0423 743 110-94-1 C00489 HMDB0000661 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives
Glutarylcarnitine C12H21NO6 275.1369 53481699 102636-82-8 - HMDB0013130 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Glutathione_disulfide C20H32N6O12S2 612.1520 65359 27025-41-8 C00127 HMDB0003337 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Glyceric acid C3H6O4 106.0266 752 473-81-4 C00258 HMDB0000139 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates
Glycerophosphocholine C8H20NO6P 257.1028 657272 28319-77-9 C00670 HMDB0000086 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines
Glycine C2H5NO2 75.0320 750 56-40-6 C00037 HMDB0000123 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Guanidinoacetic acid C3H7N3O2 117.0538 763 352-97-6 C00581 HMDB0000128 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Guanine C5H5N5O 151.0494 135398634 73-40-5 C00242 HMDB0000132 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives
Guanosine C10H13N5O5 283.0917 135398635 118-00-3 C00387 HMDB0000133 Nucleosides, nucleotides, and analogs Purine nucleosides NA
Heptanoylcarnitine_glutaconylcarnitine C12H19NO6 273.1212 91825718 - - HMDB0013129 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Hexadecadienoylcarnitine C23H41NO4 395.3036 53481687 1911579-97-9 - HMDB0013334 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Hexanoylcarnitine C13H25NO4 259.1784 3246938 22671-29-0 - HMDB0000756 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Hexenoylcarnitine C13H23NO4 257.1627 129846791 - - HMDB0013161 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Histamine C5H9N3 111.0796 774 51-45-6 C00388 HMDB0000870 Organic nitrogen compounds Organonitrogen compounds Amines
Histidine C6H9N3O2 155.0695 6274 71-00-1 C00135 HMDB0000177 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Histidinol C6H11N3O 141.0902 776 501-28-0 C00860 HMDB0003431 Organic nitrogen compounds Organonitrogen compounds Amines
Homoarginine C7H16N4O2 188.1273 9085 156-86-5 C01924 HMDB0000670 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Homocitrulline C7H15N3O3 189.1113 65072 1190-49-4 C02427 HMDB0000679 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Homocysteic_acid C4H9NO5S 183.0201 177491 14857-77-3 C16511 HMDB0002205 Organic acids and derivatives Carboxylic acids and derivatives Direct Parent
Homoserine C4H9NO3 119.0582 12647 672-15-1 C00263 HMDB0000719 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Hydroxybutyrylcarnitine C11H21NO5 247.1420 - 1469900-92-2 - HMDB0013127 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Hydroxydecanoylcarnitine C17H33NO5 331.2359 129691748 - - - - - -
Hydroxydodecenoylcarnitine C19H35NO5 357.2515 71464579 - - - - - -
Hydroxyisovalerylcarnitine C12H23NO5 261.1576 53915061 99159-87-2 - HMDB0061189 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Hydroxylysine C6H14N2O3 162.1004 3032849 1190-94-9 C16741 HMDB0000450 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Hydroxyoctenoylcarnitine C15H27NO5 301.1889 - - - - - - -
Hydroxypalmitoylcarnitine C23H45NO5 415.3298 126456228 195207-76-2 - HMDB0013336 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Hydroxyproline C5H9NO3 131.0582 5810 51-35-4 C01157 HMDB0000725 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Hydroxytetradecenoylcarnitine C21H39NO5 385.2828 129849063 - - HMDB0013330 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Hydroxytryptophan C11H12N2O3 220.0848 439280 08-09-4350 C00643 HMDB0000472 Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives
Hypotaurine C2H7NO2S 109.0198 107812 300-84-5 C00519 HMDB0000965 Organic acids and derivatives Sulfinic acids and derivatives Sulfinic acids
Hypoxanthine C5H4N4O 136.0385 135398638 68-94-0 C00262 HMDB0000157 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives
Imidazole C3H4N2 68.0374 795 288-32-4 C01589 HMDB0001525 Organoheterocyclic compounds Azoles Imidazoles
Imidazole-4-acetic acid C5H6N2O2 126.0429 96215 645-65-8 C02835 HMDB0002024 Organoheterocyclic compounds Azoles Imidazoles
Indole-3-carboxylic acid C9H7NO2 161.0477 96215 645-65-8 C02835 HMDB0002024 Organoheterocyclic compounds Azoles Imidazoles
Inosine C10H12N4O5 268.0808 135398641 58-63-9 C00294 HMDB0000195 Nucleosides, nucleotides, and analogs Purine nucleosides NA
Isocitric acid C6H8O7 192.0270 1198 320-77-4 C00311 HMDB0000193 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives
Isoleucine C6H13NO2 131.0946 6306 73-32-5 C00407 HMDB0000172 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Isovalerylcarnitine C12H23NO4 245.1627 6426851 31023-24-2 C20826 HMDB0000688 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Itaconic acid C5H6O4 130.0266 811 97-65-4 C00490 HMDB0002092 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
Ketoleucine C6H10O3 130.0630 70 816-66-0 C00233 HMDB0000695 Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives
Kynurenic acid C10H7NO3 189.0426 3845 492-27-3 C01717 HMDB0000715 Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids
Kynurenine C10H12N2O3 208.0848 161166 2922-83-0 C00328 HMDB0000684 Organic oxygen compounds Organooxygen compounds Carbonyl compounds
Lactic acid C3H6O3 90.0317 612 79-33-4 C00186 HMDB0000190 Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives
Leucine C6H13NO2 131.0946 6106 61-90-5 C00123 HMDB0000687 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Linoleoylcarnitine C25H45NO4 423.3349 6450015 36816-10-1 - HMDB0006469 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Lipoic acid C8H14O2S2 206.0435 6112 1200-22-2 C16241 HMDB0001451 Organoheterocyclic compounds Dithiolanes Lipoic acids and derivatives
Lithocholic acid C24H40O3 376.2977 9903 434-13-9 C03990 HMDB0000761 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives
Lysine C6H14N2O2 146.1055 5962 56-87-1 C00047 HMDB0000182 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Maleic acid C4H4O4 116.0110 444266 110-16-7 C01384 HMDB0000176 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives
Malic acid C4H6O5 134.0215 222656 97-67-6 C00149 HMDB0000744 Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives
Malonylcarnitine C10H17NO6 247.1056 91825606 910825-21-7 - HMDB0002095 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Methionine C5H11NO2S 149.0511 6137 63-68-3 C00073 HMDB0000696 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Methionine_sulfoxide C5H11NO3S 165.0460 158980 3226-65-1 C02989 HMDB0002005 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Methylimidazole acetic acid C6H8N2O2 140.0586 75810 2625-49-2 C05828 HMDB0002820 Organoheterocyclic compounds Azoles Imidazoles
Methylmalonic acid C4H6O4 118.0266 487 516-05-2 C02170 HMDB0000202 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives
Methylmalonylcarnitine C11H19NO6 261.1212 - 256928-70-8 - HMDB0013133 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Methylsuccinic acid C5H8O4 132.0423 10349 498-21-5 - HMDB0001844 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
Mevalonic_acid C6H12O4 148.0736 449 150-97-0 C00418 HMDB0000227 Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates
Myristoylcarnitine C21H41NO4 371.3036 53477791 25597-07-3 - HMDB0005066 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
N-acetylalanine C5H9NO3 131.0582 88064 97-69-8 - HMDB0000766 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylaspartic_acid C6H9NO5 175.0481 65065 997-55-7 C01042 HMDB0000812 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylaspartylglutamic_acid C11H16N2O8 304.0907 - 3106-85-2 C12270 HMDB0001067 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylglucosamine C8H15NO6 221.0899 24139 14131-68-1 C03878 HMDB0000803 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates
N-acetylglutamic_acid C7H11NO5 189.0637 70914 1188-37-0 C00624 HMDB0001138 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylglycine C4H7NO3 117.0426 10972 543-24-8 - HMDB0000532 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylisoleucine C8H15NO3 173.1052 7036275 3077-46-1 - HMDB0061684 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetyl-L-citrulline C8H15N3O4 217.1063 656979 33965-42-3 C15532 HMDB0000856 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetyl-L-cysteine C5H9NO3S 163.0303 12035 616-91-1 C06809 HMDB0001890 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylleucine C8H15NO3 173.1052 70912 1188-21-2 C02710 HMDB0011756 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetyl-L-glutamine C7H12N2O4 188.0797 182230 2490-97-3 - HMDB0006029 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetyl-L-histidine C8H11N3O3 197.0800 75619 01-02-2497 C02997 HMDB0032055 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetyl-L-ornithine C7H14N2O3 174.1004 439232 6205-08-9 C00437 HMDB0003357 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylmethionine C7H13NO3S 191.0616 448580 65-82-7 C02712 HMDB0011745 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylphenylalanine C11H13NO3 207.0895 74839 2018-61-3 C03519 HMDB0000512 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylproline C7H11NO3 157.0739 66141 68-95-1 - HMDB0094701 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylputrescine C6H14N2O 130.1106 122356 5699-41-2 C02714 HMDB0002064 Organic nitrogen compounds Organonitrogen compounds Amines
N-acetylserine C5H9NO4 147.0532 65249 16354-58-8 - HMDB0002931 Organic acids and derivatives - -
N-acetylthreonine C6H11NO4 161.0688 152204 17093-74-2 - HMDB0062557 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetyltryptophan C13H14N2O3 246.1004 700653 1218-34-4 - HMDB0013713 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetyltyrosine C11H13NO4 223.0845 68310 537-55-3 - HMDB0000866 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-acetylvaline C7H13NO3 159.0895 66789 96-81-1 - HMDB0011757 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Nalpha-acetyl-L-arginine C8H16N4O3 216.1222 67427 155-84-0 - HMDB0004620 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Nalpha-acetyllysine C8H16N2O3 188.1161 92907 1946-82-3 C12989 HMDB0000446 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-butyrylglycine C6H11NO3 145.0739 88412 20208-73-5 - HMDB0000808 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-caprylylglycine C10H19NO3 201.1365 84290 14246-53-8 - HMDB0000832 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Nepsilon-acetyllysine C8H16N2O3 188.1161 92832 692-04-6 C02727 HMDB0000206 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-formylkynurenine C11H12N2O4 236.0797 439788 08-11-3978 C02700 HMDB0001200 Organic oxygen compounds Organooxygen compounds Carbonyl compounds
N-furoylglycine C7H7NO4 169.0375 21863 5657-19-2 - HMDB0000439 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Nicotinamide C6H6N2O 122.0480 936 98-92-0 C00153 HMDB0001406 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives
Nicotinic acid C6H5NO2 123.0320 938 59-67-6 C00253 HMDB0001488 Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives
N-methylaspartic acid C5H9NO4 147.0531 22880 6384-92-5 C12269 HMDB0002393 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-myristoylglycine C16H31NO3 285.2304 72348 14246-55-0 - HMDB0013250 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
NN-dimethylglycine C4H9NO2 103.0633 673 1118-68-9 C01026 HMDB0000092 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-oleoylglycine C20H37NO3 339.2773 6436908 2601-90-3 - HMDB0013631 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-palmitoylglycine C18H35NO3 313.2617 151008 158305-64-7 - HMDB0013034 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
N-propionylglycine C5H9NO3 131.0582 98681 21709-90-0 - HMDB0000783 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Octadecanoylcarnitine C25H49NO4 427.3662 52922056 25597-09-5 - HMDB0000848 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Octanoylcarnitine C15H29NO4 287.2097 11953814 25243-95-2 C02838 HMDB0000791 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Octenoylcarnitine C15H27NO4 285.1940 129692230 - - HMDB0013324 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Oleoyl L-carnitine C25H47NO4 425.3505 46907933 38677-66-6 - HMDB0005065 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
O-phosphotyrosine C9H12NO6P 261.0402 30819 21820-51-9 C06501 HMDB0006049 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Ornithine C5H12N2O2 132.0899 6262 70-26-8 C00077 HMDB0000214 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Palmitoleoylcarnitine C23H43NO4 397.3192 71464547 329321-94-0 - HMDB0013207 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Palmityol-L-carnitine C23H45NO4 399.3349 11953816 2364-67-2 C02990 HMDB0000222 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Pantothenic acid C9H17NO5 219.1107 6613 79-83-4 C00864 HMDB0000210 Organic oxygen compounds Organooxygen compounds Alcohols and polyols
Phenylacetylglutamine C13H16N2O4 264.1110 92258 28047-15-6 C04148 HMDB0006344 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Phenylalanine C9H11NO2 165.0790 6140 63-91-2 C00079 HMDB0000159 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Phenylpyruvic acid C9H8O3 164.0473 997 156-06-9 C00166 HMDB0000205 Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives
Phosphoenolpyruvic acid C3H5O6P 167.9824 1005 138-08-9 C00074 HMDB0000263 Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters
Picolinic acid C6H5NO2 123.0320 1018 98-98-6 C10164 HMDB0002243 Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives
Pipecolic_acid C6H11NO2 129.0790 849 535-75-1 C00408 HMDB0000070 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Pivaloylglycine C7H13NO3 159.0895 2608784 23891-96-5 - - - - -
Proline C5H9NO2 115.0633 145742 147-85-3 C00148 HMDB0000162 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Propionylcarnitine C10H19NO4 217.1314 188824 20064-19-1 C03017 HMDB0000824 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Purine C5H4N4 120.0436 1044 120-73-0 C15587 HMDB0001366 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives
Putrescine C4H12N2 88.1000 1045 111-60-1 C00134 HMDB0001414 Organic nitrogen compounds Organonitrogen compounds Amines
Pyridoxamine C8H12N2O2 168.0899 1052 85-87-0 C00534 HMDB0001431 Organoheterocyclic compounds Pyridines and derivatives Pyridoxamines
Pyridoxine C8H11NO3 169.0739 1054 65-23-6 C00314 HMDB0000239 Organoheterocyclic compounds Pyridines and derivatives Pyridoxines
Pyroglutamic_acid C5H7NO3 129.0426 7405 98-79-3 C01879 HMDB0000267 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Pyruvic acid C3H4O3 88.0160 1060 127-17-3 C00022 HMDB0000243 Organic acids and derivatives Keto acids and derivatives Alpha-keto acids and derivatives
Riboflavin C17H20N4O6 376.1383 493570 83-88-5 C00255 HMDB0000244 Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines
S-adenosyl-L-homocysteine C14H20N6O5S 384.1216 439155 979-92-0 C00021 HMDB0000939 Nucleosides, nucleotides, and analogs 5′-deoxyribonucleosides 5′-deoxy-5′-thionucleosides
S-adenosyl-L-methionine C15H22N6O5S 398.1451 34755 485-80-3 C00019 HMDB0001185 Nucleosides, nucleotides, and analogs 5′-deoxyribonucleosides 5′-deoxy-5′-thionucleosides
Sarcosine C3H7NO2 89.0477 1088 107-97-1 C00213 HMDB0000271 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Symmetric dimethyl arginine C8H18N4O2 202.1430 169148 30344-00-4 - HMDB0003334 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Serine C3H7NO3 105.0426 5951 56-45-1 C00065 HMDB0000187 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Shikimic_acid C7H10O5 174.0528 8742 138-59-0 C00493 HMDB0003070 Organic oxygen compounds Organooxygen compounds Alcohols and polyols
S-methylcysteine C4H9NO2S 135.0354 24417 1187-84-4 C22040 HMDB0002108 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
S-methylcysteine_sulfoxide C4H9NO3S 151.0.0303 99483 6853-87-8 - HMDB0029432 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
S-methylglutathione C11H19N3O6S 321.0995 115260 2922-56-7 C11347 - - - -
S-methylthioadenosine C11H15N5O3S 297.0896 439176 2457-80-9 C00170 HMDB0001173 Nucleosides, nucleotides, and analogs 5′-deoxyribonucleosides 5′-deoxy-5′-thionucleosides
Succinic acid C4H6O4 118.0266 1110 110-15-6 C00042 HMDB0000254 Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives
Succinoadenosine C14H17N5O8 383.1077 20849086 4542-23-8 - HMDB0000912 Nucleosides, nucleotides, and analogs Purine nucleosides NA
Succinylcarnitine C11H19NO6 261.1212 131802075 256928-74-2 - HMDB0061717 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Taurine C2H7NO3S 125.0147 1123 107-35-7 C00245 HMDB0000251 Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives
Tetradecadienoylcarnitine C21H37NO4 367.2723 129691756 - - HMDB0013331 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Tetradecenoylcarnitine C21H39NO4 369.2879 129631631 835598-21-5 - HMDB0002014 Lipids and lipid-like molecules Fatty Acyls Fatty acid esters
Thiamine C12H17N4OS+ 265.1123 1130 70-16-6 C00378 HMDB0000235 Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives
Threonine C4H9NO3 119.0582 6288 72-19-5 C00188 HMDB0000167 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Thymidine C10H14N2O5 242.0903 5789 50-89-5 C00214 HMDB0000273 Nucleosides, nucleotides, and analogs Pyrimidine nucleosides Pyrimidine 2′-deoxyribonucleosides
Thymine C5H6N2O2 126.0429 1135 65-71-4 C00178 HMDB0000262 Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives
Trans-aconitic acid C6H6O6 174.0164 444212 4023-65-8 C02341 HMDB0000958 Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives
Trimethylamine_N-oxide C3H9NO 75.0684 1145 1184-78-7 C01104 HMDB0000925 Organic nitrogen compounds Organonitrogen compounds Aminoxides
Tryptophan C11H12N2O2 204.0899 6305 73-22-3 C00078 HMDB0000929 Organoheterocyclic compounds Indoles and derivatives Indoles and derivatives
Tyrosine C9H11NO3 181.0739 6057 60-18-4 C00082 HMDB0000158 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
UDP-GlcNac C17H27N3O17P2 607.0816 10705 528-04-1 C00043 HMDB0000290 Nucleosides, nucleotides, and analogs Pyrimidine nucleotides Pyrimidine nucleotide sugars
Uracil C4H4N2O2 112.0273 1174 66-22-8 C00106 HMDB0000300 Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives
Urea CH4N2O 60.0324 1176 57-13-6 C00086 HMDB0000294 Organic acids and derivatives Organic carbonic acids and derivatives Ureas
Uric acid C5H4N4O3 168.0283 1175 69-93-2 C00366 HMDB0000289 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives
Uridine C9H12N2O6 244.0695 6029 58-96-8 C00299 HMDB0000296 Nucleosides, nucleotides, and analogs Pyrimidine nucleosides NA
Ursodeoxycholic acid C24H40O4 392.2927 31401 128-13-2 C07880 HMDB0000946 Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives
Valine C5H11NO2 117.0790 6287 72-18-4 C00183 HMDB0000883 Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogs
Xanthine C5H4N4O2 152.0334 1188 69-89-6 C00385 HMDB0000292 Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives
Xanthosine C10H12N4O6 284.0757 64959 146-80-5 C01762 HMDB0000299 Nucleosides, nucleotides, and analogs Purine nucleosides NA
Xanthurenic acid C10H7NO4 205.0375 5699 59-00-7 C02470 HMDB0000881 Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids