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| author | fgiacomoni |
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| date | Tue, 14 Jan 2020 05:21:23 -0500 |
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HMDB_ID COMMON_NAME CAS FORMULA MZ_MONO MZ_AVERAGE MZ_[M+H]+ MZ_[M-H]- KEGG_ID BIOCYC_ID INCHI LOCATION TAXONOMY IUPAC HMDB00020 "p-Hydroxyphenylacetic acid" 156-38-7 C8H8O3 152.047348 152.147 153.0546244 151.0400716 C00642 4-HYDROXYPHENYLACETATE InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) Rumen "Organic acids" "2-(4-hydroxyphenyl)acetic acid" HMDB00033 Carnosine 305-84-0 C9H14N4O3 226.106583 226.232 227.1138594 225.0993066 C00386 CARNOSINE InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid" HMDB00039 "Butyric acid" 107-92-6 C4H8O2 88.052429 88.105 89.0597054 87.0451526 C00246 "Not Available" InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) Rumen "Organic acids" "Butanoic acid" HMDB00042 "Acetic acid" 64-19-7 C2H4O2 60.021130 60.052 61.0284064 59.0138536 C00033 ACET InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4) Rumen "Organic acids" "acetic acid" HMDB00060 "Acetoacetic acid" 541-50-4 C4H6O3 102.031693 102.089 103.0389694 101.0244166 C00164 3-KETOBUTYRATE InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) Rumen "Organic acids" "3-oxobutanoic acid" HMDB00097 Choline 62-49-7 C5H14NO 104.107536 104.171 105.1148124 103.1002596 C00114 CPD-563 InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 Rumen "Amino acids and Amino Acid conjugates" 2-hydroxyethyl-trimethyl-ammonium HMDB00108 Ethanol 64-17-5 C2H6O 46.041866 46.068 47.0491424 45.0345896 C00469 ETOH InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 Rumen Alcohols ethanol HMDB00122 D-Glucose 50-99-7 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00031 GLC InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6u/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol HMDB00123 Glycine 56-40-6 C2H5NO2 75.032028 75.067 76.0393044 74.0247516 C00037 GLY InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Rumen "Amino acids and Amino Acid conjugates" "2-aminoacetic acid" HMDB00131 Glycerol 56-81-5 C3H8O3 92.047340 92.094 93.0546164 91.0400636 C00116 GLYCEROL InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Rumen Alcohols 1,2,3-Propanetriol HMDB00134 "Fumaric acid" 110-17-8 C4H4O4 116.010956 116.072 117.0182324 115.0036796 C00122 FUM InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ Rumen "Organic acids" "(E)-2-Butenedioic acid" HMDB00142 "Formic acid" 64-18-6 CH2O2 46.005478 46.025 47.0127544 44.9982016 C00058 FORMATE InChI=1/CH2O2/c2-1-3/h1H,(H,2,3) Rumen "Organic acids" "Formic acid" HMDB00143 D-Galactose 59-23-4 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00124 GALACTOSE InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" alpha-D-galactopyranose HMDB00149 Ethanolamine 141-43-5 C2H7NO 61.052765 61.083 62.0600414 60.0454886 C00189 ETHANOL-AMINE InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2 Rumen Alcohols 2-aminoethanol HMDB00157 Hypoxanthine 68-94-0 C5H4N4O 136.038513 136.111 137.0457894 135.0312366 C00262 HYPOXANTHINE InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) Rumen "Nucleosides and Nucleoside conjugates" 3,7-dihydropurin-6-one HMDB00158 L-Tyrosine 60-18-4 C9H11NO3 181.073898 181.189 182.0811744 180.0666216 C00082 TYR InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-(4-hydroxyphenyl)-propanoic acid" HMDB00159 L-Phenylalanine 63-91-2 C9H11NO2 165.078979 165.189 166.0862554 164.0717026 C00079 PHE InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-phenyl-propanoic acid" HMDB00161 L-Alanine 56-41-7 C3H7NO2 89.047676 89.093 90.0549524 88.0403996 C00041 L-ALPHA-ALANINE InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-aminopropanoic acid" HMDB00162 L-Proline 147-85-3 C5H9NO2 115.063332 115.131 116.0706084 114.0560556 C00148 PRO InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-pyrrolidine-2-carboxylic acid" HMDB00163 D-Maltose 69-79-4 C12H22O11 342.116211 342.297 343.1234874 341.1089346 C00208 MALTOSE InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol HMDB00164 Methylamine 74-89-5 CH5N 31.042198 31.057 32.0494744 30.0349216 C00218 CPD-4521 InChI=1/CH5N/c1-2/h2H2,1H3 Rumen Amines methanamine HMDB00167 L-Threonine 72-19-5 C4H9NO3 119.058243 119.119 120.0655194 118.0509666 C00188 THR InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-hydroxy-butanoic acid" HMDB00169 D-Mannose 3458-28-4 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00159 MANNOSE InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol HMDB00172 L-Isoleucine 73-32-5 C6H13NO2 131.094635 131.173 132.1019114 130.0873586 C00407 ILE InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-methylpentanoic acid" HMDB00174 L-Fucose 2438-80-4 C6H12O5 164.068481 164.156 165.0757574 163.0612046 C01019 L-FUCOSE InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol HMDB00177 L-Histidine 71-00-1 C6H9N3O2 155.069473 155.155 156.0767494 154.0621966 C00135 HIS InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-(3H-imidazol-4-yl)propanoic acid" HMDB00182 L-Lysine 56-87-1 C6H14N2O2 146.105530 146.188 147.1128064 145.0982536 C00047 LYS InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2,6-diaminohexanoic acid" HMDB00187 L-Serine 56-45-1 C3H7NO3 105.042595 105.093 106.0498714 104.0353186 C00065 SER InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-hydroxy-propanoic acid" HMDB00190 "L-Lactic acid" 79-33-4 C3H6O3 90.031693 90.078 91.0389694 89.0244166 C00186 L-LACTATE InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 Rumen "Organic acids" "(2S)-2-hydroxypropanoic acid" HMDB00191 "L-Aspartic acid" 56-84-8 C4H7NO4 133.037506 133.103 134.0447824 132.0302296 C00049 L-ASPARTATE InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-aminobutanedioic acid" HMDB00202 "Methylmalonic acid" 516-05-2 C4H6O4 118.026611 118.088 119.0338874 117.0193346 C02170 "Not Available" InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) Rumen "Organic acids" "2-methylpropanedioic acid" HMDB00205 "Phenylpyruvic acid" 156-06-9 C9H8O3 164.047348 164.158 165.0546244 163.0400716 C00166 PHENYL-PYRUVATE InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) Rumen "Organic acids" "2-oxo-3-phenyl-propanoic acid" HMDB00207 "Oleic acid" 112-80-1 C18H34O2 282.255890 282.461 283.2631664 281.2486136 C00712 OLEATE-CPD InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- Rumen "Organic acids" "9-Octadecenoic acid" HMDB00209 "Phenylacetic acid" 103-82-2 C8H8O2 136.052429 136.148 137.0597054 135.0451526 C07086 PHENYLACETATE InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) Rumen "Organic acids" "2-phenylacetic acid" HMDB00214 Ornithine 70-26-8 C5H12N2O2 132.089874 132.161 133.0971504 131.0825976 C00077 L-ORNITHINE InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2,5-diaminopentanoic acid" HMDB00215 N-Acetyl-D-glucosamine 7512-17-6 C8H15NO6 221.089935 221.208 222.0972114 220.0826586 C00140 ALPHA-D-GALACTOSYL-13-BETA-D-GALACTOS InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide HMDB00220 "Palmitic acid" 57-10-3 C16H32O2 256.240234 256.424 257.2475104 255.2329576 C00249 CPD-8475 InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Rumen "Organic acids" "Hexadecanoic acid" HMDB00222 L-Palmitoylcarnitine 2364-67-2 C23H45NO4 399.334869 399.608 400.3421454 398.3275926 C02990 CPD-419 InChI=1/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 Rumen "Amino acids and Amino Acid conjugates" (3R)-3-hexadecanoyloxy-4-trimethylazaniumylbutanoate HMDB00235 Thiamine 59-43-8 C12H17N4OS 265.112305 265.355 266.1195814 264.1050286 C00378 THIAMINE InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 Rumen Miscellanous 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol HMDB00237 "Propionic acid" 79-09-4 C3H6O2 74.036781 74.078 75.0440574 73.0295046 C00163 PROPIONATE InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) Rumen "Organic acids" "Propanoic acid" HMDB00251 Taurine 107-35-7 C2H7NO3S 125.014664 125.147 126.0219404 124.0073876 C00245 "Not Available" InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) Rumen "Amino acids and Amino Acid conjugates" "2-amino-Ethanesulfonic acid" HMDB00254 "Succinic acid" 110-15-6 C4H6O4 118.026611 118.088 119.0338874 117.0193346 C00042 SUC InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Rumen "Organic acids" "Butanedioic acid" HMDB00259 Serotonin 50-67-9 C10H12N2O 176.094955 176.215 177.1022314 175.0876786 C00780 "Not Available" InChI=1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 Rumen "Heterocyclic molecules" 3-(2-aminoethyl)-1H-Indol-5-ol HMDB00262 Thymine 65-71-4 C5H6N2O2 126.042931 126.113 127.0502074 125.0356546 C00178 THYMINE InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) Rumen "Nucleosides and Nucleoside conjugates" 5-methyl-2,4(1H,3H)-pyrimidinedione HMDB00267 "Pyroglutamic acid" 98-79-3 C5H7NO3 129.042587 129.114 130.0498634 128.0353106 C01879 CPD-589 InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-5-oxopyrrolidine-2-carboxylic acid" HMDB00271 Sarcosine 107-97-1 C3H7NO2 89.047676 89.093 90.0549524 88.0403996 C00213 SARCOSINE InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) Rumen "Amino acids and Amino Acid conjugates" "2-methylaminoacetic acid" HMDB00283 D-Ribose 50-69-1 C5H10O5 150.052826 150.130 151.0601024 149.0455496 C00121 CPD-560 InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3R,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol HMDB00292 Xanthine 69-89-6 C5H4N4O2 152.033432 152.111 153.0407084 151.0261556 C00385 XANTHINE InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) Rumen "Nucleosides and Nucleoside conjugates" 2,6-dihydroxypurin HMDB00294 Urea 57-13-6 CH4N2O 60.032364 60.055 61.0396404 59.0250876 C00086 UREA InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4) Rumen "Ketones and Aldehydes" Urea HMDB00300 Uracil 66-22-8 C4H4N2O2 112.027275 112.087 113.0345514 111.0199986 C00106 URACIL InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) Rumen "Nucleosides and Nucleoside conjugates" 2,4(1H,3H)-Pyrimidinedione HMDB00357 "3-Hydroxybutyric acid" 300-85-6 C4H8O3 104.047340 104.104 105.0546164 103.0400636 C01089 CPD-335 InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) Rumen "Organic acids" "3-hydroxybutanoic acid" HMDB00440 "3-Hydroxyphenylacetic acid" 621-37-4 C8H8O3 152.047348 152.147 153.0546244 151.0400716 C05593 3-HYDROXYPHENYLACETATE InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) Rumen "Organic acids" "2-(3-hydroxyphenyl)acetic acid" HMDB00464 Calcium 7440-70-2 [Ca]2+ 39.962589 40.078 40.9698654 38.9553126 C00076 CA%2b2 InChI=1/Ca/q+2 Rumen "Inorganic compounds" calcium HMDB00516 Beta-D-Glucose 492-61-5 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00221 "Not Available" InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol HMDB00517 L-Arginine 74-79-3 C6H14N4O2 174.111679 174.201 175.1189554 173.1044026 C00062 ARG InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid" HMDB00610 CE(18:2(9Z,12Z)) 604-33-1 C45H76O2 648.584534 649.084 649.5918104 647.5772576 C15441 Cholesterol-esters InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 Rumen "Cholesterols and derivatives" [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dode HMDB00641 L-Glutamine 56-85-9 C5H10N2O3 146.069138 146.145 147.0764144 145.0618616 C00064 GLN InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-4-carbamoyl-butanoic acid" HMDB00658 CE(16:1(9Z)) 16711-66-3 C43H74O2 622.568909 623.047 623.5761854 621.5616326 C02530 Cholesterol-esters InChI=1/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1 Rumen "Cholesterols and derivatives" [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2, HMDB00660 D-Fructose 53188-23-1 C6H12O6 180.063385 180.156 181.0706614 179.0561086 "C02336; C00095" CPD-535 InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol HMDB00673 "Linoleic acid" 60-33-3 C18H32O2 280.240234 280.445 281.2475104 279.2329576 C01595 "Not Available" InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- Rumen "Organic acids" "9,12-Octadecadienoic acid" HMDB00684 L-Kynurenine 343-65-7 C10H12N2O3 208.084793 208.214 209.0920694 207.0775166 C01718 L-KYNURENINE InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid" HMDB00687 L-Leucine 61-90-5 C6H13NO2 131.094635 131.173 132.1019114 130.0873586 C00123 LEU InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-4-methyl-pentanoic acid" HMDB00696 L-Methionine 63-68-3 C5H11NO2S 149.051056 149.211 150.0583324 148.0437796 C00073 MET InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-4-methylsulfanyl-butanoic acid" HMDB00710 "4-Hydroxybutyric acid" 591-81-1 C4H8O3 104.047340 104.104 105.0546164 103.0400636 C00989 CPD-3193 InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) Rumen "Organic acids" "4-hydroxy-butanoic acid" HMDB00718 "Isovaleric acid" 503-74-2 C5H10O2 102.068077 102.132 103.0753534 101.0608006 C08262 "Not Available" InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) Rumen "Organic acids" "3-methyl-butanoic acid" HMDB00738 Indole 120-72-9 C8H7N 117.057846 117.148 118.0651224 116.0505696 C00463 INDOLE InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H Rumen "Heterocyclic molecules" 1H-indole HMDB00764 "Hydrocinnamic acid" 501-52-0 C9H10O2 150.068085 150.174 151.0753614 149.0608086 C05629 "Not Available" InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) Rumen "Organic acids" "Benzenepropanoic acid" HMDB00806 "Myristic acid" 544-63-8 C14H28O2 228.208923 228.371 229.2161994 227.2016466 C06424 "Not Available" InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) Rumen "Organic acids" "tetradecanoic acid" HMDB00821 Phenylacetylglycine 500-98-1 C10H11NO3 193.073898 193.199 194.0811744 192.0666216 C05596 "Not Available" InChI=1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) Rumen "Amino acids and Amino Acid conjugates" "2-(2-phenylacetyl)aminoacetic acid" HMDB00824 Propionylcarnitine 17298-37-2 C10H19NO4 217.131409 217.262 218.1386854 216.1241326 C03017 "Not Available" InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 Rumen "Amino acids and Amino Acid conjugates" 3-propanoyloxy-4-trimethylammonio-butanoate HMDB00826 "Pentadecanoic acid" 1002-84-2 C15H30O2 242.224579 242.398 243.2318554 241.2173026 "Not Available" "Not Available" InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) Rumen "Organic acids" "Pentadecanoic acid" HMDB00827 "Stearic acid" 57-11-4 C18H36O2 284.271515 284.477 285.2787914 283.2642386 C01530 STEARIC_ACID InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) Rumen "Organic acids" "Octadecanoic acid" HMDB00863 "Isopropyl alcohol" 67-63-0 C3H8O 60.057514 60.095 61.0647904 59.0502376 "Not available" "Not Available" InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3 Rumen Alcohols propan-2-ol HMDB00870 Histamine 51-45-6 C5H9N3 111.079643 111.145 112.0869194 110.0723666 C00388 HISTAMINE InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) Rumen "Amino acids and Amino Acid conjugates" 2-(3H-imidazol-4-yl)ethanamine HMDB00883 L-Valine 72-18-4 C5H11NO2 117.078979 117.146 118.0862554 116.0717026 C00183 VAL InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-3-methyl-butanoic acid" HMDB00885 CE(16:0) 601-34-3 C43H76O2 624.584534 625.062 625.5918104 623.5772576 C11251 Cholesterol-esters InChI=1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 Rumen "Cholesterols and derivatives" "[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate" HMDB00892 "Valeric acid" 109-52-4 C5H10O2 102.068077 102.132 103.0753534 101.0608006 C00803 "Not Available" InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) Rumen "Organic acids" "pentanoic acid" HMDB00904 Citrulline 372-75-8 C6H13N3O3 175.095688 175.186 176.1029644 174.0884116 C00327 L-CITRULLINE InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-5-(carbamoylamino)pentanoic acid" HMDB00918 CE(18:1(9Z)) 303-43-5 C45H78O2 650.600159 651.100 651.6074354 649.5928826 C14641 Cholesterol-esters InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 Rumen "Cholesterols and derivatives" "[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate" HMDB00929 L-Tryptophan 73-22-3 C11H12N2O2 204.089874 204.225 205.0971504 203.0825976 C00078 TRP InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" HMDB00954 "trans-Ferulic acid" 537-98-4 C10H10O4 194.057907 194.184 195.0651834 193.0506306 "Not Available" "Not Available" InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ Rumen Alcohols "3-(4-hydroxy-3-methoxyphenyl)-prop-2-enoic acid" HMDB00958 "trans-Aconitic acid" 4023-65-8 C6H6O6 174.016434 174.108 175.0237104 173.0091576 C02341 CPD-225 InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ Rumen "Organic acids" "(E)-prop-1-ene-1,2,3-tricarboxylic acid" HMDB01088 Butyryl-CoA 2140-48-9 C25H42N7O17P3S 837.157104 837.624 838.1643804 836.1498276 C00136 CPD-12174 InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1 Rumen "Nucleosides and Nucleoside conjugates" "[5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-butanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-pho<br>sphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid" HMDB01151 Allose 6038-51-3 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C01487 D-ALLOSE-6-PHOSPHATE InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" 6-(hydroxymethyl)oxane-2,3,4,5-tetrol HMDB01266 L-Sorbose 87-79-6 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00247 SORBOSE InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" 2-(hydroxymethyl)oxane-2,3,4,5-tetrol HMDB01311 "D-Lactic acid" 10326-41-7 C3H6O3 90.031693 90.078 91.0389694 89.0244166 C00256 D-LACTATE InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 Rumen "Organic acids" "(2R)-2-hydroxypropanoic acid" HMDB01414 Putrescine 110-60-1 C4H12N2 88.100044 88.151 89.1073204 87.0927676 C00134 PUTRESCINE InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2 Rumen Amines butane-1,4-diamine HMDB01429 Phosphate 14265-44-2 [PO4]3- 94.953423 94.971 95.9606994 93.9461466 C00009 CPD-8587 InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 Rumen "Inorganic compounds" phosphate HMDB01488 "Nicotinic acid" 59-67-6 C6H5NO2 123.032028 123.109 124.0393044 122.0247516 C00253 NIACINE InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) Rumen "Amino acids and Amino Acid conjugates" "pyridine-3-carboxylic acid" HMDB01847 Caffeine 58-08-2 C8H10N4O2 194.080383 194.191 195.0876594 193.0731066 C07481 "Not Available" InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 Rumen "Nucleosides and Nucleoside conjugates" 1,3,7-trimethylpurine-2,6-dione HMDB01873 "Isobutyric acid" 79-31-2 C4H8O2 88.052429 88.105 89.0597054 87.0451526 C02632 ISOBUTANOATE InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) Rumen "Organic acids" "isobutyric acid" HMDB01882 Dihydroxyacetone 96-26-4 C3H6O3 90.031693 90.078 91.0389694 89.0244166 C00184 1-ACYL-GLYCERONE-3-PHOSPHATE InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 Rumen Alcohols 1,3-dihydroxypropan-2-one HMDB02005 "Methionine sulfoxide" 62697-73-8 C5H11NO3S 165.045959 165.211 166.0532354 164.0386826 "Not Available" L-METHIONINE_SULFOXIDE InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) Rumen "Amino acids and Amino Acid conjugates" "2-amino-4-methylsulfinyl-butanoic acid" HMDB02322 Cadaverine 462-94-2 C5H14N2 102.115700 102.178 103.1229764 101.1084236 C01672 CADAVERINE InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 Rumen Amines pentane-1,5-diamine HMDB02366 Tiglylcarnitine 64191-86-2 C12H21NO4 243.147064 243.299 244.1543404 242.1397876 "Not Available" "Not Available" InChI=1/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+ Rumen "Amino acids and Amino Acid conjugates" "Not Available" HMDB03081 Beta-D-Fucose 28161-52-6 C6H12O5 164.068481 164.156 165.0757574 163.0612046 C02095 "Not Available" InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol HMDB03229 "Palmitoleic acid" 373-49-9 C16H30O2 254.224579 254.408 255.2318554 253.2173026 C08362 CPD-724 InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- Rumen "Organic acids" "(E)-hexadec-9-enoic acid" HMDB03339 "D-Glutamic acid" 6893-26-1 C5H9NO4 147.053162 147.129 148.0604384 146.0458856 C00217 GAMMA-GLUTAMYL-D-GLUTAMATE InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 Rumen "Amino acids and Amino Acid conjugates" "(2R)-2-aminopentanedioic acid" HMDB03345 Alpha-D-Glucose 492-62-6 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00267 ALPHA-GLUCOSE-16-BISPHOSPHATE InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" alpha-D-glucopyranose HMDB03418 D-Tagatose 87-81-0 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00795 TAGATOSE InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one HMDB03449 Beta-D-Galactose 7296-64-2 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00962 ALPHA-N-DIACETYLNEURAMINYL-23-BETA-D-ETC InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol HMDB04461 Benzamide 55-21-0 C7H7NO 121.052765 121.137 122.0600414 120.0454886 C09815 SAM InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) Rumen "Ketones and Aldehydes" benzamide HMDB06469 "Linoleyl carnitine" 36816-10-1 C25H45NO4 423.334869 423.629 424.3421454 422.3275926 "Not Available" "Not Available" InChI=1/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1 Rumen "Amino acids and Amino Acid conjugates" "Not Available" HMDB06725 CE(14:0) 1989-52-2 C41H72O2 596.553223 597.009 597.5604994 595.5459466 "Not Available" "Not Available" InChI=1/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1 Rumen "Cholesterols and derivatives" 1-tetradecanoyl-cholesterol HMDB06727 CE(22:0) 61510-09-6 C49H88O2 708.678406 709.222 709.6856824 707.6711296 C02530 Cholesterol-esters InChI=1/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 Rumen "Cholesterols and derivatives" 1-docosanoyl-cholesterol HMDB06740 CE(20:0) 2573-03-7 C47H84O2 680.647156 681.169 681.6544324 679.6398796 C02530 Cholesterol-esters InChI=1/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1 Rumen "Cholesterols and derivatives" 1-eicosanoyl-cholesterol HMDB06857 Dextrin 9004-53-9 C18H32O16 504.169037 504.437 505.1763134 503.1617606 C00721 "Not Available" InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" "sodium (2-hydroxy-3-octadec-9-enoyloxypropyl) hydrogen phosphate" HMDB10169 SM(d18:1/16:0) "Not Available" C39H80N2O6P 703.575378 704.036 704.5826544 702.5681016 C00550 "Not Available" InChI=1/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30+/t37-,38+/m0/s1 Rumen Lipids 2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium HMDB10368 CE(18:0) "Not Available" C45H80O2 652.615845 653.115 653.6231214 651.6085686 C02530 Cholesterol-esters InChI=1/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1 Rumen "Cholesterols and derivatives" 1-octadecanoyl-cholesterol HMDB10372 CE(22:1(13Z)) "Not Available" C49H86O2 706.662781 707.206 707.6700574 705.6555046 "Not Available" "Not Available" InChI=1/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 Rumen "Cholesterols and derivatives" 1-(13Z-docosenoyl)-cholesterol HMDB10376 CE(24:0) "Not Available" C51H92O2 736.709717 737.275 737.7169934 735.7024406 "Not Available" "Not Available" InChI=1/C51H92O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h32,41-42,44-48H,7-31,33-40H2,1-6H3/t42-,44+,45?,46?,47?,48?,50+,51-/m1/s1 Rumen "Cholesterols and derivatives" 1-tetracosanoyl-cholesterol HMDB10383 LysoPC(16:1(9Z)) "Not Available" C24H48NO7P 493.316833 493.614 494.3241094 492.3095566 C04230 PHOSPHATIDYLCHOLINE InChI=1/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 Rumen Lipids 1-(9Z-hexadecenoyl)-glycero-3-phosphocholine HMDB10384 LysoPC(18:0) "Not Available" C26H54NO7P 523.363770 523.683 524.3710464 522.3564936 C04230 PHOSPHATIDYLCHOLINE InChI=1/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 Rumen Lipids 1-octadecanoyl-glycero-3-phosphocholine HMDB10385 LysoPC(18:1(11Z)) "Not Available" C26H52NO7P 521.348145 521.667 522.3554214 520.3408686 C04230 PHOSPHATIDYLCHOLINE InChI=1/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h10-11,25,28H,5-9,12-24H2,1-4H3/b11-10-/t25-/m1/s1 Rumen Lipids 1-(11Z-octadecenoyl)-glycero-3-phosphocholine HMDB10386 LysoPC(18:2(9Z,12Z)) "Not Available" C26H50NO7P 519.332520 519.651 520.3397964 518.3252436 C04230 PHOSPHATIDYLCHOLINE InChI=1/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 Rumen Lipids 1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphocholine HMDB10395 LysoPC(20:4(5Z,8Z,11Z,14Z)) "Not Available" C28H50NO7P 543.332520 543.673 544.3397964 542.3252436 C04230 PHOSPHATIDYLCHOLINE InChI=1/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 Rumen Lipids 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine HMDB12107 SM(d18:1/24:1(15Z)) "Not Available" C47H93N2O6P 812.677124 813.225 813.6844004 811.6698476 C00550 "Not Available" InChI=1/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b21-20-,40-38+/t45-,46+/m0/s1 Rumen Lipids 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium HMDB12108 LysoPC(17:0) "Not Available" C25H52NO7P 509.348145 509.657 510.3554214 508.3408686 C04230 "Not Available" InChI=1/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 Rumen Lipids 1-margaroyl-glycero-3-phosphocholine HMDB12275 Phenylethylamine 64-04-0 C8H11N 121.089149 121.180 122.0964254 120.0818726 C05332 PHENYLETHYLAMINE InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 Rumen "Not Available" 2-phenylethanamine HMDB12326 L-Gulose 6027-89-0 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C15923 CPD4FS-6 InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6u/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol HMDB13125 Hydroxypropionylcarnitine "Not Available" C10H19NO5 233.126328 233.262 234.1336044 232.1190516 "Not Available" "Not Available" InChI=1/C10H19NO5/c1-11(2,3)7-8(6-9(13)14)16-10(15)4-5-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1 Rumen "Not Available" "Not Available" HMDB13126 Butenylcarnitine "Not Available" C11H19NO4 229.131409 229.273 230.1386854 228.1241326 "Not Available" "Not Available" InChI=1/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m0/s1 Rumen "Not Available" "Not Available" HMDB13127 Hydroxybutyrylcarnitine "Not Available" C11H21NO5 247.141968 247.288 248.1492444 246.1346916 "Not Available" "Not Available" InChI=1/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m0/s1 Rumen "Not Available" "Not Available" HMDB13128 Valerylcarnitine "Not Available" C12H23NO4 245.162704 245.315 246.1699804 244.1554276 "Not Available" "Not Available" InChI=1/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1 Rumen "Not Available" "Not Available" HMDB13129 Glutaconylcarnitine "Not Available" C12H19NO6 273.121246 273.282 274.1285224 272.1139696 "Not Available" "Not Available" InChI=1/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/b6-4+/t9-/m0/s1 Rumen "Not Available" "Not Available" HMDB13133 Methylglutarylcarnitine "Not Available" C11H19NO6 261.121246 261.272 262.1285224 260.1139696 "Not Available" "Not Available" InChI=1/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1 Rumen "Not Available" "Not Available" HMDB13161 2-Hexenoylcarnitine "Not Available" C13H23NO4 257.162720 257.326 258.1699964 256.1554436 "Not Available" "Not Available" InChI=1/C13H23NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+ Rumen "Not Available" "Not Available" HMDB13328 Pimelylcarnitine "Not Available" C14H25NO6 303.168182 303.351 304.1754584 302.1609056 "Not Available" "Not Available" InChI=1/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m0/s1 Rumen "Not Available" "Not Available" HMDB13334 9,12-Hexadecadienoylcarnitine "Not Available" C23H41NO4 395.303558 395.576 396.3108344 394.2962816 "Not Available" "Not Available" InChI=1/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1 Rumen "Not Available" "Not Available" HMDB13462 SM(d18:0/14:1(9Z)(OH)) "Not Available" C37H73N2O7P 688.515564 688.958 689.5228404 687.5082876 C00550 "Not Available" InChI=1/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/b15-13-,29-27+/t34?,35-,36+/m0/s1 Rumen Lipids "Not Available" HMDB13463 SM(d18:0/16:1(9Z)(OH)) "Not Available" C39H77N2O7P 716.546814 717.012 717.5540904 715.5395376 C00550 "Not Available" InChI=1/C39H77N2O7P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(43)37(35-48-49(45,46)47-33-32-41(3,4)5)40-39(44)34-36(42)30-28-26-24-22-20-17-15-13-11-9-7-2/h17,20,29,31,36-38,42-43H,6-16,18-19,21-28,30,32-35H2,1-5H3,(H-,40,44,45,46)/b20-17-,31-29+/t36?,37-,38+/m0/s1 Rumen Lipids "Not Available" HMDB13464 SM(d18:0/16:1(9Z)) "Not Available" C39H79N2O6P 702.567566 703.028 703.5748424 701.5602896 C00550 "Not Available" InChI=1/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,37-38,42H,6-16,18,20-36H2,1-5H3,(H-,40,43,44,45)/b19-17-/t37-,38+/m0/s1 Rumen Lipids "Not Available" HMDB13465 SM(d18:0/20:2(11Z,14Z)) "Not Available" C43H83N2O6P 754.598877 755.103 755.6061534 753.5916006 C00550 "Not Available" InChI=1/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,34,36,41-42,46H,6-13,15,17-19,22-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b16-14-,21-20-,36-34+/t41-,42+/m0/s1 Rumen Lipids "Not Available" HMDB13466 SM(d18:0/22:1(13Z)(OH)) "Not Available" C45H89N2O7P 800.640747 801.171 801.6480234 799.6334706 C00550 "Not Available" InChI=1/C45H89N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,35,37,42-44,48-49H,6-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b21-20-,37-35+/t42?,43-,44+/m0/s1 Rumen Lipids "Not Available" HMDB13467 SM(d18:0/22:2(13Z,16Z)(OH)) "Not Available" C45H87N2O7P 798.625061 799.155 799.6323374 797.6177846 C00550 "Not Available" InChI=1/C45H87N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,35,37,42-44,48-49H,6-13,15,17-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b16-14-,21-20-,37-35+/t42?,43-,44+/m0/s1 Rumen Lipids "Not Available" HMDB13468 SM(d18:0/22:3(10Z,13Z,16Z)) "Not Available" C45H85N2O6P 780.614502 781.140 781.6217784 779.6072256 C00550 "Not Available" InChI=1/C45H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1 Rumen Lipids "Not Available" HMDB13469 SM(d18:0/24:1(15Z)(OH)) "Not Available" C47H93N2O7P 828.672058 829.224 829.6793344 827.6647816 C00550 "Not Available" InChI=1/C47H93N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-44(50)42-47(52)48-45(43-56-57(53,54)55-41-40-49(3,4)5)46(51)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,37,39,44-46,50-51H,6-19,22-36,38,40-43H2,1-5H3,(H-,48,52,53,54)/b21-20-,39-37+/t44?,45-,46+/m0/s1 Rumen Lipids "Not Available"