Center for In Vivo Metabolism UTSW

Below is an interactive tools that lets you select multiple metabolites and compare their 13C chemical shifts. If you prefer downloading the tables as pdfs, you will find links at the bottom of the page in the downloads section.

To the best of our knowledge these chemical shift values are accurate. However, because chemical shifts depend on pH, osmolality, and numerous other factors, these values should serve as guides, but should not be considered as standards.

A full list of references is provided below. Each chemical shift value has a reference denoted (a) through (w).

Currently works best in Google Chrome, you might experience some visual glitches in other browsers.


          

Create your own 13C chemical shift table

Select your metabolite(s) of intererest sorted by alphabet and/or by pre-defined groupings:

Pre-defined groups:
Selected Metabolites:
Acetate
13C ppm
C1 (d) 182.1
C1 (g) 182.6
C2 (d) 27.3
C2 (g) 24.5
C2 (w) 24.6
Acetoacetate
13C ppm
C1 (e) 175.0
C1 (d) 175.5
C1 (g) 175.7
C2 (d) 54.2
C2 (g) 54.5
C3 (d) 211.0
C3 (g) 210.9
C4 (d) 30.5
C4 (g) 30.7
Acetyl-CoA
13C ppm
C1 (g) 30.5
Acetylcarnitine
13C ppm
CH3 (d) 21.5
N(CH3) (d) 54.7
Alanine
13C ppm
C1 (d) 176.3
C1 (g) 176.7
C2 (w) 51.5
C2 (g) 51.7
C2 (d) 51.9
C3 (d,g) 17.3
C3 (w) 17.4
b-Alanine
13C ppm
C2 (w) 34.8
C3 (w) 37.8
Arginine
13C ppm
C2 (w) 55.8
C3 (w) 28.9
C4 (w) 25.5
C5 (w) 41.8
C6 (w) 157.7
Aspartate
13C ppm
C1 (d) 175.0
C1 (g) 175.3
C2 (d) 52.7
C2 (g) 53.4
C3 (d) 37.4
C3 (g) 37.8
C4 (d) 178.3
C4 (g) 178.5
Bicarbonate
13C ppm
C1 (e) 160.0
C1 (d) 160.8
C1 (g) 161.8
Butyrate
13C ppm
C1 (e) 184.0
C3 (e) 19.4
Citrate
13C ppm
C1/C5 (j) 174.2
C1/C5 (g) 179.5
C1/C5 (d) 180.0
C2/C4 (j) 44.1
C2/C4 (d) 46.6
C2/C4 (g) 46.8
C3 (j) 74.2
C3 (g) 76.0
C3 (d) 76.1
C6 (j) 177.5
C6 (g) 182.3
C6 (d) 186.7
Cyclopyro
phosphoglycerate
13C ppm
C1 (g) 174.5
C2 (g) 78.6
C3 (g) 70.1
Cysteine
13C ppm
C3 (w) 37.8
C2 (w) 34.8
C3 (w) 37.8
DHAP (hydrate)
13C ppm
C1 (g) 65.1
C2 (g) 96.0
C3 (g) 67.0
DHAP (keto)
13C ppm
C1 (g) 66.5
C2 (g) 212.6
C3 (g) 68.2
Dioxane
13C ppm
Ref 67.4
EDTA (ac)
13C ppm
C3 (d) 52.0
EDTA (en)
13C ppm
C2 (d) 58.2.0
Ethanol
13C ppm
C1 (g) 58.6
C2 (j) 17.4
C2 (g) 18.0
Formaldehyde (hydrate)
13C ppm
C1 (g) 83.2
Formate
13C ppm
C1 (g) 171.4
C1 (w) 172.2
a-Fructose 1,6-diP
13C ppm
C1 (g) 65.4
C2 (g) 105.9
C3 (g) 82.6
C4 (g) 77.8
C5 (g) 82.9
C6 (h) 64.4
b-Fructose 1,6-diP
13C ppm
C1 (g) 66.9
C2 (g) 102.0
C3 (g) 76.9
C4 (g) 75.1
C5 (g) 80.6
C6 (h) 65.3
a-Fructose 6-P
13C ppm
C1 (g) 63.8
C2 (g) 105.3
C3 (g) 89.6
C4 (g) 76.9
C5 (g) 81.4
C6 (h) 64.5
a-Fructose 6-P
13C ppm
C1 (g) 63.8
C2 (g) 102.5
C3 (g) 76.2
C4 (g) 75.4
C5 (g) 80.9
C6 (h) 65.3
Fumarate
13C ppm
C1/C1' (d) 175.3
C1/C1' (g) 176.6
C2/C2' (d) 136
C2/C2' (g) 136.4
GABA
13C ppm
C2 (w) 35.4
C3 (w) 24.6
C4 (w) 40.4
Gluconate
13C ppm
C1 (h) 180.0
C2 (h) 75.9
C3 (h) 72.3
C4 (h) 75.0
C5 (h) 73.2
C6 (h) 64.3
a-Glucose 6-P
13C ppm
C1 (g) 93.2
C6 (g) 63.6
b-Glucose 6-P
13C ppm
C1 (w) 97.0
C6 (j) 63.6
a-Glucose
13C ppm
C1 (w) 92.9
C1 (c) 93.1
C1 (g) 93.2
C2 (w) 72.3
C2 (d,g) 72.5
C3 (e) 73.2
C3 (d) 73.8
C3 (g) 73.9
C4 (e) 70.1
C4 (c,g) 72.7
C5 (w) 72.3
C5 (c) 72.5
C5 (g) 72.6
C6 (c) 61.7
C6 (g) 61.8
b-Glucose
13C ppm
C1 (w) 96.8
C1 (c,g) 97.0
C2 (w) 75.1
C2 (c) 75.2
C2 (g) 75.3
C3 (e) 76.1
C3 (c) 77.0
C4 (e) 70.1
C4 (c,g) 70.7
C5 (c,w) 76.8
C5 (g) 76.9
C6 (c,g) 61.8
Glutamate
13C ppm
C1 (e) 174.7
C1 (d) 175.1
C2 (d) 55.5
C2 (w) 55.8
C3 (d) 27.6
C3 (w) 28.1
C4 (d) 34.2
C4 (w) 34.7
C5 (e) 181.4
C5 (d) 181.8
Glutamine
13C ppm
C1 (e) 174.2
C1 (d) 174.8
C2 (d) 55.2
C2 (w) 55.4
C3 (d) 27.2
C3 (w) 28.1
C4 (d) 31.8
C4 (w) 32.0
C5 (e) 177.8
C5 (d) 178.5
Glyceraldehyde 3-P (hydrate)
13C ppm
C1 (g) 91.3
C2 (g) 74.9
C3 (g) 66.0
Glycerol 3-P
13C ppm
C1 (g) 63.4
C1 (w) 63.5
C2 (g) 72.4
C3 (g) 65.8
C3 (w) 66.0
Glycerol
13C ppm
C1,C3 (f) 62.6
C1,C3 (d) 63.5
C1,C3 (j) 63.6
C2 (f) 69.7
C2 (d) 73.0
C2 (g) 73.3
Glycine
13C ppm
C1 (g) 173.5
C2 (w) 42.6
C2 (j) 42.7
Glycogen (1:4)
13C ppm
C1 (c) 100.5
C3 (c) 74.0
C4 (c) 77.7
C6 (c) 61.4
Glycogen (1:6)
13C ppm
C1 (c) 99.2
C3 (c) 73.5
C4 (c) 70.0
C6 (c) 67.9
Glyolate
13C ppm
C1 (d) 177.3
C2 (d) 60.3
Glyoxylate
13C ppm
C1 (g) 177.9
C2 (g) 89.3
Histidine
13C ppm
C2 (w) 55.8
C3 (w) 29.7
C6 (w) 137.5
C6 (w) 117.5
D-Hydroxy
butyrate
13C ppm
C1 (e) 180.5
C1 (d) 181.1
C1 (g) 181.2
C2 (e) 47.3
C2 (d) 47.6
C3 (e) 65.7
C3 (d) 66.6
C3 (g) 66.8
C4 (d) 22.7
C4 (g) 22.9
Hypotaurine
13C ppm
N (w) 56.7
S (w) 34.8
Inositol (myo)
13C ppm
C1,C3 (w) 72.1
C2 (w) 73.3
C4,C6 (w) 73.6
C5 (w) 75.3
Isocitrate
13C ppm
C1,C5 (d) 181.0
C2 (d) 38.5
C3 (d) 49.9
C4 (d) 74.6
Isoleucine
13C ppm
C2 (w) 60.7
C3 (w) 37.0
C4 (w) 25.7
CH3(4) (w) 15.8
CH3(5) (w) 12.2
a-Ketoglutarate
13C ppm
C1 (d) 170.7
C1 (g) 170.8
C2 (d) 206.3
C2 (g) 206.7
C3 (d) 31.4
C3 (g) 31.8
C4 (d) 36.7
C4 (g) 37.0
C5 (d) 182
C5 (g) 182.7
Lactate
13C ppm
C1 (d) 183.2
C1 (g) 183.5
C2 (d) 69.4
C2 (g) 69.6
C3 (d) 21.0
C3 (w) 21.3
Leucine
13C ppm
C2 (w) 55.3
C3 (w) 41.0
C4 (w) 25.3
CH3 (w) 22.2
Lysine
13C ppm
C2 (w) 55.7
C3 (w) 31.2
C4 (w) 23.2
C5 (w) 27.3
C6 (w) 40.5
Malate
13C ppm
C1 (d) 182.1
C2 (d) 71.2
C1 (g) 71.7
C3 (d) 43.4
C3 (g) 43.9
C4 (g) 180.9
C4 (d) 181.6
Methionine
13C ppm
C2 (w) 31.4
C3 (w) 55.1
C4 (w) 30.0
NAD
13C ppm
C2 (g) 140.7
C3 (g) 134.7
C4 (g) 148.6
C5 (g) 129.6
C6 (g) 143.4
C7 (g) 166.2
NADH
13C ppm
C2 (g) 139.2
C3 (g) 101.3
C4 (g) 22.9
C5 (g) 106.2
C6 (g) 125.1
C7 (g) 173.6
Nicotinamide
13C ppm
C2 (g) 148.3
C3 (g) 129.7
C4 (g) 137.0
C5 (g) 125.0
C6 (g) 152.5
C7 (g) 170.8
Nicotinate
13C ppm
C2 (g) 149.9
C3 (g) 133.2
C4 (g) 138.6
C5 (g) 124.8
C6 (g) 151.2
C7 (g) 173.9
Oxaloacetate (hydrate)
13C ppm
C1 (g) 178.2
C2 (g) 99.5
C3 (g) 50.0
C4 (g) 181.9
Oxaloacetate (keto)
13C ppm
C1 (g) 169.3
C2 (g) 201.5
C3 (g) 50.2
C4 (g) 175.9
Oxaloacetate
13C ppm
C1 (g) 175.5
C2 (g) 204.7
C3 (g) 50
C4 (g) 169.4
Phenyalanine
13C ppm
C2 (w) 57.2
C3 (w) 37.7
C4 (w) 136.8
C5 (w) 130.4
C6 (w) 130.0
C7 (w) 128.6
Phosphocholine
13C ppm
N (w) 67.6
O (w) 59.1
Phosphocreatine
13C ppm
CH2 (w) 55.1
CH3 (w) 38.1
Phosphoenol
pyruvate
13C ppm
C1 (g) 174.2
C2 (g) 152.7
C3 (g) 102.1
Phosphoethanol
amine
13C ppm
N (w) 41.8
O (w) 61.5
2-Phospho
glycerate
13C ppm
C1 (g) 179.0
C2 (g) 77.4
C3 (g) 65.7
Proline
13C ppm
C2 (w) 62.3
C3 (w) 30.0
C4 (w) 25.0
C5 (w) 47.4
Proprionate
13C ppm
C1 (d) 185.4
C2 (d) 31.5
C3 (d) 11.0
Propionyl
carnitine
13C ppm
C1 (w) 176.8
C3 (w) 9.0
Pyroglutamate
13C ppm
C2 (w) 59.1
C3 (w) 26.3
C4 (w) 30.9
Pyruvate (hydrate)
13C ppm
C1 (g) 177.6
C2 (g) 93.1
C3 (d) 26.3
C3 (g) 26.7
Pyruvate (keto)
13C ppm
C1 (g) 169.3
C2 (g) 205.4
C3 (g) 27.6
Pyruvate
13C ppm
C1 (g) 171.1
C2 (g) 205.8
C3 (g) 27.3
Serine
13C ppm
C1 (g) 173.5
C2 (w) 57.4
C2 (g) 57.5
C3 (g) 61.4
C3 (w) 61.6
D-Sorbitol
13C ppm
C1 (g) 63.6
C2 (g) 72.2
C3 (g) 70.8
C4 (g) 72.1
C5 (g) 74.1
C6 (g) 64.0
Succinate
13C ppm
C1,C1' (d) 182.8
C1,C1' (g) 183.4
C2,C2' (d) 35.0
C2,C2' (g) 35.3
Taurine
13C ppm
S C1 (w) 49.0
S C1 (pH 6.5) (a) 48.4
S C2 (w) 36.6
S C2 (pH 6.5) (a) 36.5
Threonine
13C ppm
C2 (w) 61.5
C3 (w) 67.3
C4 (w) 20.7
a,a-Trehalose
13C ppm
C1 (j) 94.0
C2 (j) 94.4
C2 (j) 72.2
C2 (j) 72.3
C3 (j) 73.5
C2 (j) 73.7
C4 (j) 70.6
C2 (j) 70.9
C5 (j) 73.0
C6 (j) 61.5
C6 (j) 61.7
Tryptophan
13C ppm
C2 (w) 56.0
C3 (w) 27.6
C5 (w) 126.0
C8 (w) 112.9
C9 (w) 123.0
C10 (w) 120.3
C11 (w) 119.4
Tyrosine
13C ppm
C2 (w) 57.4
C3 (w) 36.7
C4 (w) 156.2
C5 (w) 131.8
C6 (w) 116.8
C3 (w) 127.6
Valine
13C ppm
C2 (w) 61.6
C3 (w) 30.3
CH3 (w) 19.2

It is also possible to download the 13C chemical shift table sorted by either metabolite name or by chemical shift:

Each value in the table above is assigned a reference (a) through (w), which are shown here:

(a)Chance EM, Seeholzer SH, Kobayahsi K, Williamson JR. J Biol Chem 1983, 258, 12785-13794.
(b)Cohen SM. J Biol Chem 1983, 14294-14308.
(c)Walker TE, Han CH, Kollman VH, London RE, Matwiyoff NA. J Biol Chem 1982, 257, 1189-1195.
(d)Samples dissolves in 2H2O, pH 7-7.4 °C. Dioxane at 67.4ppm used as internal standard.
(e)Pahl-Wostl C, Seelig J. Biochem 1986, 25, 6799-6807.
(f)Cohen SM. Annal NY Acad Sci 1987, 508, 109-129.M.
(g)London RE. Prog NMR Spectros 1988, 20, 337-383.
(h)Horton D, Walaszek Z, Ekiel I. Carb Res 1983, 119, 263-268.
(i) Ramos ML, Caldeira MM, Gil VMS. Carb Res 1997, 304, 97-109.
(j) Obtained from unknown source(s).
(k)Kunnecke B, Kustermann E, Seelig J. Magn Reson Med 2000, 44, 556-562.
(l)Schroeder MA, Atherton HJ, Ball DR, Cole MA, Heather LC, Griffin JL, Clarke K, Radda GK, Tyler DJ. FASEB J 2009, 23, 2529-2538.
(m)Spectral database for organic compounds
(n)Ippel JH, Wijmeng SS, de Jong R, Heus HA, Hilbers CW, de Vroom E, van der Marel GA, van Boom JH. Magn Reson Chem 1996, 34 S156-S176.
(o)Kishore AI, Mayer MR, Prestegard JH. Nucleic Acids Res 2005, 33, e164
(p)Measured using conditiions in ref (d). Chemical shift referenced to Pyr-Cl at 171ppm, 37°C.
(q)Samples dissolved in PBS, pH 7-7.4, 37°C, Chemical shift referenced to d-Gluconolactone-C1 at 173.8ppm.
(r)Micheli A, Tomassini A, Puccetti C, Valerio M, Peluso G, Tuccilo F, Calvani M, Manetti C, Conti F. Biochemie 2006, 88, 437-448.
(s)Gottlieb HE, Kotlyar V, Nudelman A. J Org Chem 1997, 62, 7512-7515.
(t)Benesi AJ, Falzone CJ, Banerjee S, Farber GK. Carb Res 1994, 258, 27-33.
(u)Drew KN, Zajicek J, Bondo G, Bose B, Serianni AS. Carb Res 1998, 307, 199-209.
(w)Obtained from unknown source(s).
Date Version Comments
12/26/2018 1.1 Removed functionlity and design of letter buttons that lead nowhere.
Added change notes and reworked supporting info.
12/20/2018 1.0 Used all metabolites from PDF to create basic set