Metabolite Assignment

Comments are highly welcome: Wieland Willker

This table is ©. It is taken from:

Wieland Willker, Jörn Engelmann, Annette Brand and Dieter Leibfritz
J. Magn. Res. Anal. 2, 21-32 (1996)
"Metabolite Identification in Cell Extracts and Culture Media
by Proton-detected 2D-H,C-NMR Spectroscopy."

The following table is revised, corrected and expanded.

A chemical shift table of the Polyamines can be found here: Polyamines

Chemical shift tables of Blood Plasma Lipids can be found here:
Lipids (DB signals) and here: Lipids (high field signals)

Greek letters are:
B = Beta
a = Alpha
Abbreviations see below

Chemical Shift Table of Metabolites in Cell Extracts and Media
Atom 13C shift/ppm 1H shift/ppm
Acetate 2 24.6 1.91
Adenine 2 153.9 8.24
Adenine 8 141.0 8.46
Ala 2 51.5 3.79
Ala 3 17.4 1.47
B-Ala 2 34.8 2.55
B-Ala 3 37.8 3.18
Arg 2 55.8 3.76
Arg 3 28.9 1.92
Arg 4 25.5 1.64
Arg 5 41.8 3.21
Arg 6 157.7 --
Asp 2 53.2 3.89
Asp 3 37.7 2.80+2.70
Carnitine 2 44.1 2.45
Carnitine 3 65.3 4.58
Carnitine 4 71.3 3.45
Carnitine (CH3) 55.3 3.24
Citrate 46.0 2.69+2.52
Cn CH2 55.9 4.14
Cn CH3 31.9 3.07
Cr CH2 55.0 3.93
Cr CH3 38.1 3.03
Cys 2 56.8 3.99
Cys 3 25.7 3.04 + 3.12
(Cys)*2, C2 54.7 4.05
(Cys)*2, C3 40.6 3.32+3.11
Cysteamine (S) 22.4 2.86
Cysteamine (N) 43.2 3.23
DHA-P 68.2 4.50
Formate 172.2 8.46
Frc 1 (6R) 65.0 3.71+3.5
Fumarate 136.3 6.50
GABA 2 35.4 2.30
GABA 3 24.6 1.89
GABA 4 40.4 3.02
GPC (N) 67.1 3.67
GPC (O) 60.5 4.32
GPE (N) 41.3 3.29
GPE (O) 63.1 4.11
GSH Cys 2 56.7 4.57
GSH Cys 3 26.5 2.96
GSH Glu 2 55.1 3.78
GSH Glu 3 27.2 2.17
GSH Glu 4 32.3 2.57
GSH Gly 2 44.3 3.79
GSSG Cys 2 53.5 4.77
GSSG Cys 3 39.6 3.32+2.98
GSSG Glu 2 55.0 3.79
GSSG Glu 3 27.2 2.17
GSSG Glu 4 32.3 2.55
GSSG Gly 2 44.3 3.79
Glc 1a 92.9 5.24
Glc 1B 96.8000 4.6550
Glc 2a 72.3 3.55
Glc 2B 75.1 3.25
Glc 3a 73.7 3.72
Glc 3B 76.7 3.50
Glc 4a 70.5 3.41
Glc 4B 70.6 3.41
Glc 5a 72.3 3.84
Glc 5B 76.8 3.44
Glc 6a 61.6 3.85+3.77
Glc 6B 61.8 3.90+3.73
Glc-1-P 1a 95.3 5.51
Glc-6-P 1B 96.8 4.57
Glc-AA 90.5 4.0
Glc-AA 89.8 3.9
Gln 2 55.4 3.71
Gln 3 28.1 2.15
Gln 4 32.0 2.46
Glu 2 55.8 3.77
Glu 3 28.1 2.06
Glu 4 34.7 2.34
Gly 2 42.6 3.56
Glycerol-3-P, C1 63.5 3.67+3.57
Glycerol-3-P, C3 66.0 3.80
Glyceryl 1 67.7 3.91
Glyceryl 2 71.7 3.93
Glyceryl 3 63.4 3.65
Glycogen 72.3 3.86
Glycogen 74.0 3.73
Glycogen 1 100.9 5.37
Glycogen 2 72.8 3.62
Glycogen 4 70.5 3.43
Glycogen 4' 78.3 3.64
Glycogen 5' 74.5 3.97
Glycogen 6 61.6 3.85
His 2 55.8 3.92
His 3 29.7 3.19+3.08
His 6 137.5 7.74
His 8 117.5 7.05
Hypotau (N) 56.7 2.64
Hypotau (S) 34.8 3.36
B-Hydroxy-Butyrat 2 47.5 2.42 + 2.31
B-Hydroxy-Butyrat 3 66.6 4.16
B-Hydroxy-Butyrat 4 22.8 1.21
2-Hydroxy-Glutarat 2 72.9 4.04
2-Hydroxy-Glutarat 34.3 2.27
2-Hydroxy-Glutarat 31.8 2.00 + 1.85
Ile 2 60.7 3.67
Ile 3 37.0 1.97
Ile 4 25.7 1.46+1.25
Ile CH3, C4 15.8 1.00
Ile Ch3, C5 12.2 0.92
Inositol (myo) 1,3 72.1 3.55
Inositol (myo) 2 73.3 4.07
Inositol (myo) 4,6 73.6 3.61
Inositol (myo) 5 75.3 3.29
Inositol (scyllo) 74.5 3.36
2-Keto-Glutarat 36.7 3.03
2-Keto-Glutarat 31.52 2.46
Lac 2 69.5 4.12
Lac 3 21.3 1.32
Leu 2 55.3 3.75
Leu 3 41.0 1.71
Leu 4 25.3 1.71
Leu CH3 23.3 0.95
Leu CH3 22.2 0.94
Lys 2 55.7 3.74
Lys 3 31.2 1.89
Lys 4 23.2 1.44 ÷
Lys 5 27.3 1.70
Lys 6 40.5 3.01
Malate 2 71.3 4.29
Malate 3 43.5 2.67+2.41
Met 3 31.4 2.14
Met 3 55.1 3.82
Met 4 30.0 2.64
Met S(CH3) 15.2 2.13
N(CH3)3 55.0 3.21
N-Acetyl CH3 23.3 2.07
N-Acetyl CH3 23.2 2.05
N-Acetyl CH3 23.2 2.01
NAA 2 54.2 4.38
NAA 3 40.8 2.67+2.50
NAAG Asp 2 52.8 4.63
NAAG Asp 3 39.8 2.75+2.54
NAAG Glu 2 56.0 4.15
NAAG Glu 3 30.1 2.05+1.91
NAAG Glu 4 35.0 2.21
NAc-Gal 1 92.0 5.24
NAc-Glc 1 91.7 5.20
Nuc 1' 88-92 5.9-6.2
Nuc 2' 75-78 4.5-4.8
Nuc 3' 70-71 4.4-4.6
Nuc 4' 83-87 4.3-4.5
Nuc 5' 65-66 4.1-4.3
Oxal-Acetate 48.0 3.25
P-Enol-Pyruvate 101.3 5.37+5.18
Para-Pyruvate CH2 50.0 3.27
Para-PyruvateCH3 27.3 1.36
PC (N) 67.6 3.59
PC (O) 59.1 4.15
PCr CH2 55.0 3.95
PCr CH3 38.1 3.03
PE (N) 41.8 3.21
PE (O) 61.5 4.04
Phe 2 57.2 3.95
Phe 3 37.7 3.27
Phe 4 136.8 -
Phe 5 130.4 7.31
Phe 6 130.0 7.41
Phe 7 128.6 7.37
Phenolred 141.5 7.37
Phenolred 122.8 6.61
Phospho-Enol-Pyruvat 100.6 5.39 + 5.21
Pro 2 62.3 4.14
Pro 3 30.0 2.33+2.05
Pro 4 25.0 1.99
Pro 5 47.4 3.39
Pyr 2 59.1 4.18
Pyr 3 26.3 2.51+2.03
Pyr 4 30.9 2.40
Ser 2 57.4 3.83
Ser 3 61.6 3.96
Succinate 34.8 2.40
Tau (N) 36.6 3.41
Tau (S) 49.0 3.25
Thr 2 61.5 3.58
Thr 3 67.3 4.26
Thr 4 20.7 1.31
Trp 10 120.3 7.20
Trp 11 119.4 7.74
Trp 2 56.0 4.03
Trp 3 27.6 3.45+3.31
Trp 5 126.0 7.33
Trp 8 112.9 7.56
Trp 9 123.0 7.30
Tyr 2 57.4 3.89
Tyr 3 36.7 3.20+3.02
Tyr 4 156.2 -
Tyr 5 131.8 7.19
Tyr 6 116.8 6.89
Tyr 7 127.6 -
UDPG 5 103.7 5.94
UDPG 6 142.4 7.87
Val 2 61.6 3.61
Val 3 30.3 2.27
Val CH3 19.2 1.03
Val CH3 17.8 0.98

Abbreviations:
Ac=acetate, Ala=alanine, Arg=arginine, Asp=asparagine, Cn=creatinine, Cr=creatine, Cys=cysteine, DHA-P=dihydroxyacetone-phosphate, Frc=fructose, Fum=fumarate, GABA=g-aminobutyric acid, GPC=glycerophosphocholine, GPE=glycerophosphoethanolamine, GSSG=glutathione (dimer), Gal=galactose, Glc=glucose, Glc-AA=glucosyl-aminoacids, Gln=glutamine, Glu=glutamate, Glx=glutamine + glutamate, Gly=glycine, glyc=glyceryl-residues (in GPE, GPC), His=histidine, Hypotau=hypotaurine, Ile=isoleucine, Lac=lactate, Leu=leucine, Lys=lysine, Mal=malate, Met=methionine, NAA=N-acetylaspartate, NAAG=N-acetylaspartylglutamate, NAc=N-acetyl, Nuc=nucleotides, PA=polyamines, PEP=phosphoenolpyruvate, PC=phosphocholine, PCr=phosphocreatine, PE=phosphoethanolamine, Phe=phenylalanine, Pro=proline, Pyr=pyro-glutamate, Ser=serine, Succ=succinate, Tau=taurine, Thr=threonine, Trp=tryptophane, Tyr=tyrosine, UDPG=uridinediphosphoglucose, Val=valine.

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