Table S2. Resonance Assignments of Metabolites in 1H NMR Spectra

Table S2. Resonance assignments of metabolites in 1H NMR spectra.

Metabolite
(abbreviation) / Group / δ 1H(ppm)
(pH=7.4) # / Compartment with NMR signal in good quality *
Acetate(Ace) / CH3 / 1.93(s) / L, H
ADP/AMP$
Adenine moity: / 2CH
8CH
NH2 / 8.60(s)
8.27(s)
6.14(d) / L, H
Alanine(Ala) / α-CH
β-CH3 / 3.78(q)
1.49(d) / L, H
Aspartate(Asp) / α-CH
half β-CH2
half β-CH2 / 3.89(dd)
2.82(dd)
2.69(dd) / L, H
ATP$
Adenine moity: / 2CH
8CH
NH2 / 8.58(s)
8.27(s)
6.14(d) / L, H
Carnitine(Car) / α-CH2
β-CH
γ-CH2
N(CH3)3 / 2.45(dd)
4.58(br)
3.42(m)
3.20(s) / L, H
Cholate(chl) / α-CH2
β-CH2
(CH2)5
CH3 / 2.30(t)
1.62(m)
1.30(bra)
0.87(t) / L, H
Choline(Cho) / 1CH2-OH
2CH2-N
N(CH3)3 / 4.05(t)
3.51(dd)
3.21(s) / L, H
Creatine(Cr) / α-CH2
N-CH3 / 3.95(s)
3.04(s) / L, H
D-3-hydrothybutyrate(3-HB) / Half α-CH2
Half α-CH2
β-CH
γ-CH3 / 2.43(dd)
2.33(dd)
4.18(m)
1.21(d) / L, H
Dimethylamine(DMA) / CH3 / 2.72(s) / L
Formate(For) / CH / 8.46(s) / L, H
Fumarate(FMA) / CH / 6.52(s) / L, H
Glutamate (Glu) / α-CH
half β-CH2
half β-CH2
half γ-CH2
half γ-CH2 / 3.80(t)
2.15(m)
2.08(m)
2.36(m)
2.39(m) / L, H
Glutamine(Gln) / α-CH
β-CH2
γ-CH2 / 3.79(t)
2.45(m)
2.15(m) / L, H
Glutathione(GSH)
Glutamate moity:
Cystein moity:
Glycine moity: / α-CH
β-CH2
β-CH2
α-CH
β-CH2
α-CH2 / 3.78(t)
2.15(m)
2.54(m)
4.20(q)
2..97(dd)
4.20(m) / L, H
Glycine(Gly) / α-CH2 / 3.57(s) / L, H
Isoleucine(Ile) / α-CH
β-CH
γ-CH3
half γ-CH2
half γ-CH2
δ-CH3 / 3.67(d)
2.00(m)
1.02(d)
1.42 (m)
1.21(m)
0.94(t) / L, H
Lactate(Lac) / α-CH
β-CH3 / 4.13(q)
1.34(d) / L, H
Leucine(Leu) / α-CH
half β-CH2
half β-CH2
γ-CH
δ-CH3
δ-CH3 / 3.73(m)
1.73(m)
1.70(m)
1.69(m)
0.97(d)
0.96(d) / L, H
Lysine(Lys) / α-CH
β-CH2
half γ-CH2
half γ-CH2
δ-CH2
ε-CH2 / 3.75(t)
1.90(m)
1.452(m)
1.50(m)
1.72(m)
3.02(t) / L, H
Malate(Mal) / α-CH
β-CH2 / 2.68(dd)
2.35(dd) / L, H
N-acetylglutamine(NAG)
Acetyl moity: / CH3 / 2.08(s) / L
Nicotinamide adernine dinucleotide(NAD)
Ncotinamide moity
Adenine moity / α’-CH
α-CH
γ-CH
β-CH
NH2(CO)
2CH
8CH
NH2 / 9.36(s)
9.17(d)
8.86(d)
8.24(m)
6.12(s)
8.41(s)
8.20(s)
6.07(d) / L, H
Nicotinamide adenine dinucleotide phosphate (NADP+)
Nicotinamide moity
Adenine moity / α’-CH
α-CH
γ-CH
β-CH
NH2(CO)
2CH
8CH
NH2 / 9.32(s)
9.13(d)
8.82(d)
8.20(m)
6.08(s)
8.41(s)
8.16(s)
6.03(d) / L, H
Nicotinurate(Nic) / α’-CH
α-CH
γ-CH
β-CH
CH2 / 9.25(s)
9.02(m)
9.00(m)
8.25(m)
4.28(s) / L
N, N-dimethylglycine(DMG) / α-CH2
N(CH3)2 / 3.71(s)
2.93(s) / L, H
O-Phosphocholine(PCho) / 1CH2
2CH2
N(CH3)3 / 4.18(m)
3.60(t)
3.22(s) / L, H
Phenylalanine(Phe)
Phenyl moity: / α-CH
β-CH
γ-CH
half β-CH2
half β-CH2
α-CH / 7.33(d)
7.43(t)
7.37(t)
3.98(dd)
3.27(dd)
3.12(dd) / L, H
Sarcosine(Sar) / α-CH2
N-CH3 / 3.61(s)
2.74(s) / L
sn-Glycero-3-phosphocholine
(GPC)
Glycerol: / 1CH2
2CH2
N(CH3)3
half 1CH2
half 1CH2
2CH
half 3CH2
half 3CH2 / 4.33(m)
3.68(m)
3.23(s)
3.60(dd)
3.68(dd)
3.90(m)
3.87(m)
3.94(m) / L, H
Succinate(Suc) / 2×CH2 / 2.40(s) / L, H
Taurine(Tau) / 1CH2
2CH2 / 3.43(t)
3.27(t) / L, H
Tyrosine(Tyr)
Phenyl moity: / α-CH
β-CH.
half β-CH2
half β-CH2
α-CH / 7.19(d)
6.89(d)
3.05(dd)
3.19(dd)
3.93(dd). / L, H
UDP-galactose(UDPG)
Glucosyl moity / 1CH
2CH
3CH
4CH
5CH / 5.63(dd)
3.80(dt)
3.91(dd)
4.02(d)
4.19(m) / L
Valine(Val) / α-CH
β-CH
γ-CH3
γ-CH3 / 3.60(d)
2.26(m)
1.05(d)
0.99(d) / L, H
α-Aminobutyrate(α-AB) / α-CH
β-CH2
γ-CH3 / 3.70(t)
1.90(m)
0.98(t) / L
α-Glucose(Glc) / 1CH
2CH
3CH
4CH
5CH
6CH / 5.24(d)
3.54(dd)
3.71(t)
3.40(t)
3.82(m)
3.84(dd) / L
α-Hidroxyisobutyrate(α-HIB) / CH3 / 1.36(s) / L
β-Glucose / 1CH
2CH
3CH
4CH
5CH
6CH / 4.64(d)
3.24(dd)
3.49(t)
3.38(t)
3.45(m)
3.89(dd) / L

* L, liver; H, heart.

# s, singlet; d, doublet; t, triplet; q, quartet; m, multiply peaks; bra, broad peak.

$ ADP/AMP, adenosine diphosphate/adenosine monophosphate; ATP, adenosine triphosphate.

Preparation of aqueous C. sinensis extracts and acquisition of 1H NMR spectroscopy

C. sinensis (0.02 g) were mixed with 0.6 mL D2O (containing 0.05% w/w TSP) and followed by 2 × 20 s beating of 5,600 rpm and 20 s pause between the bead beatings using tissue homogenizer (precellys 24, Bertin technologies, Villeurbanne, France) and then ultrasonic-extracted for 1 hours at 25 °C. The resulting solutions were centrifuged at 12,000 g for 10 min at 4°C and aliquots of the supernatant (500 μL) were transferred into a 5-mm NMR tube. Solvent-suppressed 1D 1H ZGPR spectrum was then recorded. Water presaturation was achieved by irradiation of the water peak during the recycle delay (RD). A total of 64 free induction decays (FIDs) were collected into 32,768 data points at a flip angle of 90°, and a spectral width of 8012 Hz, giving an acquisition time (ACQ) of 5.99 s, with an additional relaxation delay (RD) of 10 s were used. The NMR experiment was carried out at 298K on a Bruker (Karlsruhe, Germany) Avance III 500 MHz spectrometer equipped with ultra low temperature probe.