Table 1

List of metabolites identified by 1H NMR and two dimensional NMR experiments.

Metabolite

Chemical shift

Multiplicity/Coupling constant


cis- Caffeoyl derivative

δ 5.91

(d, J = 13.0 Hz)


δ 6.89

(d, J = 8.5 Hz)


δ 6.95

(d, J = 13.0 Hz)


δ 7.56

(d, J = 8.5 Hz)


cis-Coumaroyl derivative

δ 5.93

(d, J = 13.0 Hz)


δ 6.83

(d, J = 9.5 Hz)


δ 7.02

(d, J = 13.0 Hz)


δ 7.58

(d, J = 9.5 Hz)


trans-caftaric acid (caffeic acid conjugated with tartaric acid)

δ 7.64/δ 7.15

(d, J = 16.0 Hz)/(d, J = 2.0 Hz)


δ 7.07

(dd, J = 8.5 Hz, 2.0 Hz)


δ 6.88

(d, J = 8.5 Hz)


δ 6.38

(d, J = 16.0 Hz)


δ 5.51

(s)


Sucrose

δ 5.39

(d, J = 3.9 Hz)


α-Glucose

δ 5.17

(d, J = 3.5 Hz)


β-Glucose

δ 4.56

(d, J = 7.5 Hz)


Tartaric acid

δ 4.50

(s)


Malic acid

δ 2.67

(dd, J = 16.0, 7.0)


δ 2.82

(dd, J = 16.0, 4.5)


δ 4.43

(dd, J = 7.0, 4.5)


Choline

δ 3.22

(s)


Citric acid

δ 2.93

(d, J = 16.0 Hz)


δ 2.76

(d, J = 16.0 Hz)


Succinic acid

δ 2.62

(s)


Proline

δ 2.35

(m)


δ 3.37

(m)


Glutamate

δ 2.44

(td, J = 16.2, 7.5)


δ 2.13

(m)


Acetic acid

δ 1.91

(s)


Arginine

δ 1.92

(m)


δ 1.72

(m)


Alanine

δ 1.48

(d, J = 7.4 Hz)


Threonine

δ 1.32

(d, J = 6.5 Hz)


ethyl-β -glucoside

δ 1.21

(t, J = 7)


Valine

δ 1.06

(d, J = 7.0 Hz)


δ 1.01

(d, J = 7.0 Hz)


Leucine

δ 0.96

(d, J = 7.5)


δ 0.98

(d, J = 7.5)


Trace amounts


γ-Aminobutyric acid (GABA)

δ 1.90

(m)


δ 2.31

(t, J = 7.5)


δ 3.01

(t, J = 7.5)


α-Linolenic acid

δ 0.95

(t, J = 7.5)


Trace amounts


Gallic acid

δ 7.03

(s)


Trace amounts


Ascorbic acid

δ 4.59

(d. J = 2.0 Hz)


Syringic acid

δ 3.89

(s)


δ 7.31

(s)


Trace amounts


Vanillic acid

δ 6.77/δ 7.22

(d, J = 8.2)/(m)


Methionine

δ 2.15

(s)


δ 2.65

(t, J = 8.0)


A wide range of metabolites is present which includes amino and organic acids (resonances observed in the region of δ 0.80 to 4.00) together with sugars (δ 4.00 to 5.50) and phenolic compounds (δ 5.50 to 8.50).

Fortes et al. BMC Plant Biology 2011 11:149   doi:10.1186/1471-2229-11-149

Open Data