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. 2016 Mar 28;113(16):4252–4259. doi: 10.1073/pnas.1603023113

Table S1.

List of 126 identified blood metabolites

Category/compound RBC-enriched Reported concentration in plasma or blood, μM Abundance CVss CV30 CV reported P value between age groups
Nucleotides (7/11)
 ADP X 48 ± 13 H-M 0.05 0.27 X 0.64
 AMP X 6.2 ± 3.1 H-M 0.07 0.33 X 0.71
 ATP X 433 ± 73 H-M 0.07 0.17 X 0.31
 CTP L 0.1 0.33 0.078
 GDP X 15 ± 2 L 0.09 0.38 0.075
 GTP X 25 ± 6 H-M 0.05 0.32 X 0.58
 GMP X 0 L 0.24 0.57 0.95
 IMP X 14–100 L 0.06 0.38 0.55
 UDP X 0 L 0.11 0.31 0.79
 UMP X 0 L 0.58 0.88 0.86
 UTP L 0.25 0.44 0.46
Nucleosides, nucleobases and derivatives (1/12)
 1-Methyl-adenosine 0.06 ± 0.006 H-M 0.45 0.29 X 0.63
 1-Methyl-guanosine** 0.046 ± 0.019 L 0.23 0.25 X 0.25
 Adenine X 0.3 ± 0.28 L 0.2 0.53 X 0.71
 Adenosine 0.5 ± 0.1 L 0.38 0.49 X 0.052
 Caffeine 0–35 H-M 0.29 0.92 X 0.43
 Cytidine 0.25 ± 0.19 L 0.08 0.33 X 0.079
 Dimethyl-guanosine 0.029 ± 0.005 L 0.26 0.46 X 0.0081
 Dimethyl-xanthine 0–8 H-M 0.25 0.61 0.078
 Hypoxanthine** 0.38 ± 0.18 H-M 0.32 0.35 X 0.98
 Urate X 336 ± 94 H-M 0.07 0.28 X 0.15
 Uridine* 3.12 ± 1.31 H-M 0.14 0.34 X 0.84
 Xanthine* 1.27 ± 0.78 L 0.03 0.56 X 0.87
Vitamins, coenzymes (2/5)
 4-Aminobenzoate <1 ng/mL L 0.03 2.18 0.32
 NAD+ X 23.3 ± 6.9 H-M 0.08 0.3 X 0.046
 NADP+ X 19.6 ± 6.6 H-M 0.11 0.36 X 0.022
 Nicotinamide X 0.45 H-M 0.47 0.56 0.38
 Pantothenate X 2.2 ± 1.02 H-M 0.2 0.82 X 0.022
Nucleotide-sugar derivatives (4/4)
 GDP-glucose X L 0.09 0.53 0.26
 UDP-acetyl-glucosamine X L 0.14 0.64 0.0073
 UDP-glucose X H-M 0.18 0.24 0.088
 UDP-glucuronate X L 0.24 0.63 0.12
Sugar phosphates (8/9)
 6-Phosphogluconate X L 0.25 0.3 0.49
 Diphospho-glycerate X 4,500 H-M 0.17 0.24 0.77
 Fructose-6-phosphate X 16 L 0.21 0.24 0.61
 Glucose-6-phosphate X 38 H-M 0.19 0.29 0.94
 Glyceraldehyde-3-phosphate** X 6.7 ± 1.0 L 0.49 0.99 0.86
 Glycerol-2-phosphate** X L 0.16 0.31 0.32
 Pentose-phosphate X 13.2 ± 4.8 L 0.28 0.34 0.049
 Phosphoglycerate X 58 ± 14 H-M 0.24 0.29 0.12
 Sedoheptulose-7-phosphate X 0.89 ± 0.41 L 0.28 0.52 X 0.82
Sugars and derivatives (3/6)
 1,5-Anhydroglucitol 120 ± 39 H-M 0.08 0.46 X 0.0004
 Gluconate X <5 H-M 0.16 0.33 0.32
 Glucosamine 0.23–0.68 H-M 0.19 0.47 0.21
 Glucose 4700–6100 H-M 0.15 0.4 X 0.54
 myo-Inositol* 21–49 L 0.27 0.24 X 0.31
 N-acetyl-d-glucosamine X H-M 0.09 0.26 0.82
Organic acids (6/10)
 2-Oxoglutarate 8.6 ± 2.6 L 0.19 0.54 X 0.63
 Chenodeoxycholate 0.85 ± 0.88 H-M 0.05 1.33 X 0.77
 Glycochenodeoxycholate 0.06 ± 0.01 H-M 0.04 1.2 X 0.93
 cis-Aconitate L 0.14 0.35 0.11
 Citramalate X L 0.15 0.36 0.82
 Citrate 79 ± 27 H-M 0.08 0.31 X 0.59
 Glutarate 0.0–1.8 L 0.16 0.29 0.65
 Glycerate 0–24 L 0.02 0.43 0.39
 Malate X 0–21 H-M 0.17 0.2 0.76
 Succinate X 8.8 ± 2.7 L 0.25 0.6 0.49
Standard amino acids (0/17)
 Arginine 80 ± 20 H-M 0.04 0.29 X 0.64
 Asparagine 41 ± 10 L 0.17 0.23 X 0.11
 Aspartate X 3 ± 1, 400 ± 120 H-M 0.27 0.5 X 0.62
 Glutamate** X 25 ± 15, 1,110 ± 360 H-M 0.44 0.28 X 0.29
 Glutamine 586 ± 84 H-M 0.16 0.2 X 0.14
 Histidine 82 ± 10 H-M 0.12 0.19 X 0.06
 Isoleucine 62 ± 14 H-M 0.18 0.32 X 0.012
 Leucine 123 ± 25 H-M 0.13 0.31 X 0.002
 Lysine 188 ± 32 H-M 0.24 0.39 X 0.87
 Methionine 25 ± 4 H-M 0.19 0.28 X 0.17
 Phenylalanine 57 ± 9 H-M 0.01 0.17 X 0.041
 Proline 168 ± 60 L 0.19 0.42 X 0.47
 Serine 114 ± 19 L 0.27 0.33 X 0.2
 Threonine 140 ± 33 L 0.17 0.42 X 0.63
 Tryptophan 44 ± 7 H-M 0.08 0.24 X 0.22
 Tyrosine 59 ± 12 H-M 0.06 0.27 X 0.051
 Valine 233 ± 43 L 0.2 0.48 X 0.95
Methylated amino acids (8/13)
 Betaine 47 ± 18 H-M 0.06 0.51 X 0.26
 Butyro-betaine X 0.76 H-M 0.12 0.35 0.19
 Dimethyl-arginine 0.66 ± 0.19 H-M 0.05 0.31 X 0.079
 Dimethyl-lysine L 0.04 0.44 0.078
 Dimethyl-proline (stachydrine) X 7 ± 10.8 H-M 0.03 0.79 X 0.68
 Methyl-histidine 16.5 ± 10.1 H-M 0.04 0.3 X 0.45
 Methyl-lysine 7 ± 6 H-M 0.03 0.73 0.66
 S-methyl-ergothioneine X H-M 0.05 0.63 0.36
 Trimethyl-histidine (hercynine) X L 0.17 0.57 0.21
 Trimethyl-lysine X 0.56 ± 0.17 H-M 0.09 0.38 X 0.38
 Trimethyl-phenylalanine X L 0.11 1.18 0.9
 Trimethyl-tryptophan (hypaphorine) X H-M 0.03 1.67 0.96
 Trimethyl-tyrosine** X L 0.25 2.5 0.21
Acetylated amino acids (5/7)
 N-acetyl-(iso)leucine L 0.36 0.63 0.056
 N-acetyl-arginine 1.25 ± 0.28 L 0.13 0.62 X 0.0004
 N-acetyl-aspartate <0.35 L 0.11 0.58 0.18
 N-acetyl-glutamate X L 0.07 0.57 0.16
 N-acetyl-ornithine* 1.1 ± 0.4 L 0.05 1.17 X 0.98
 N2-acetyl-lysine L 0.07 0.5 0.033
 N6-acetyl-lysine* L 0.13 0.43 0.012
Other amino acid derivatives (4/16)
 4-Guanidinobutanoate* <0.013–0.055 L 0.11 2.05 0.19
 Acetyl-carnosine L 0.09 1.07 0.001
 Arginino-succinate** L 0.27 0.4 0.61
 Carnosine* X 6.5 ± 2.8 L 0.19 0.79 X 0.003
 Citrulline 40 ± 10 H-M 0.06 0.3 X 0.001
 Creatine X 30.1 ± 12.3 H-M 0.12 0.29 X 0.58
 Creatinine 82.6 ± 26.2 H-M 0.1 0.35 X 0.23
 Hippurate 4.28 ± 2.61 H-M 0.42 1.01 X 0.28
 Indoxyl-sulfate 2.5 ± 1.4 H-M 0.15 0.59 X 0.071
 Kynurenine 1.35 ± 0.26 L 0.06 0.48 X 0.91
 Ornithine 55 ± 16 L 0.26 0.48 X 0.32
 Phosphocreatine X L 0.07 0.48 0.65
 Quinolinic acid 0.47 ± 0.22 L 0.3 1.18 X 0.23
 S-adenosyl-homocysteine* X 0.46 ± 0.02 L 0.08 0.83 X 0.044
 S-adenosyl-methionine** X 0.68 ± 0.03 L 0.15 0.88 X 0.085
 Taurine 55 ± 13 H-M 0.1 0.37 X 0.79
Carnitines (0/10)
 Acetyl-carnitine X 10.2 ± 2.2 H-M 0.05 0.41 X 0.78
 Butyryl-carnitine 0.267 ± 0.077 H-M 0.02 0.37 X 0.19
 Carnitine 30 ± 11 H-M 0.07 0.2 X 0.41
 Decanoyl-carnitine 0.141 ± 0.053 H-M 0.12 1.11 X 0.47
 Dodecanoyl-carnitine 0.052 ± 0.024 H-M 0.14 1.11 X 0.49
 Hexanoyl-carnitine 0.080 ± 0.035 H-M 0.04 0.76 X 0.8
 Isovaleryl-carnitine 0.138 ± 0.059 H-M 0.08 1.98 X 0.25
 Octanoyl-carnitine 0.121 ± 0.053 H-M 0.25 1.02 X 0.61
 Propionyl-carnitine X 0.400 ± 0.124 H-M 0.02 0.41 X 0.68
 Tetradecanoyl-carnitine** X 0.024 ± 0.006 L 0.45 0.47 X 0.15
Choline derivatives (2/3)
 CDP-choline <3 μM H-M 0.07 0.41 0.088
 CDP-ethanolamine* <3 μM L 0.18 0.43 0.077
 Glycerophosphocholine 32 ± 3 H-M 0.08 0.47 X 0.66
Antioxidant (1/3)
 Ergothioneine X 56 ± 47 H-M 0.12 0.63 X 0.2
 Glutathione disulfide (GSSG) X 1.69 ± 0.38, 3,210 ± 1,500 H-M 0.19 0.18 X 0.21
 Ophthalmic acid* X 0.01–0.03, 11.8–16.4 H-M 0.12 0.43 0.0087
Standards
 Hepes [M+H]+ H-M 0.06 0.29 0.761
 Hepes [M-H]− H-M 0.08 0.21 0.02
 PIPES [M+H]+ H-M 0.04 0.14 0.061
 PIPES [M-H]− H-M 0.08 0.23 0.113

The list of 126 compounds and two standards (Hepes, PIPES) detected by LC-MS are shown. Compounds with a single asterisk displayed within-sample variation (CVwi) equal to 0.1–0.2 whereas no asterisk indicates a CVwi less than 0.1. Those compounds with two asterisks had CVwi greater than 0.2. Compounds specifically enriched in RBCs, as opposed to plasma, are indicated (X). Compound concentrations previously reported in the literature (X) are shown (references in Dataset S1). Compound abundance (peak area) is indicated (H-M, high-medium; L, low). Coefficients of variation among three preparations from the same blood sample are denominated (CVss). Ten compounds had CVss values of >0.3, and 23 compounds had CVss values of >0.2 (highlighted in bold). Coefficients of variation for each compound among 30 subjects (CV30) are summarized in Fig. 1 and correspond roughly to other values in the literature. Compounds for which CVs have been reported previously are indicated (X). CV30 values of >0.4 are highlighted in bold. Levels of compounds between young and elderly subjects were considered to differ significantly at P < 0.05. Raw data are deposited in the MetaboLights database (see Data Availability).