. 2021 Dec 14;26(24):7571. doi: 10.3390/molecules26247571

Table 1.

Concentration of ³¹P MR phantoms, their chemical shifts (ppm) and coupling constants.

Metabolite	Product Number		Concentration in Phantoms (mM)	Multiplicity	Chemical Shift at pH = 7.0	Chemical Shift at pH = 7.5	Chemical Shift In Vivo	J-Coupling (Hz)	Basis Set Deelchand	BASIS^p Set Present Study
Phosphocreatine	P7936-5G	¹ PCr	5	s	0	0	0	-	0	0
Inorganic phosphate		Pi	40	s	4.78	5.27	~5	-	4.84	4.78
Adenosine triphosphate	A2383-1G	αATP	10	d	−7.98	−7.94	~7–8	19.5	−7.56	−7.53
		βATP	10	t	−18.80	−18.58	~16	20.0	−16.18	−16.18
		γATP	10	d	−4.18	−3.37	~3–4	19.0	−2.53	−2.7
Adenosine diphosphate	29349990900	αADP	10	d	−7.28	−7.32	-	19.0	-	-
		βADP	10	d	−3.50	−3.20	-	19.5	-	-
Phosphoethanolamine	P0503-1G	PE (PME)	10	t	6.74	6.85	6.78	7.0	6.77	6.77
Phospholcholine	P0378G	PC (PME)	10	t	6.19	6.35	5.9	6.0	6.23	6.23
Glucose 1-phosphate	G1259-1G	G1P	10	d	4.99	overlay with Pi (5.20)	overlay with PME	7.5	-	4.99
Glucose 6-phosphate	G7879-1G	G6P	10	t	7.03	7.30	7.1–7.2	6.1	-	7.03
Phosphoenolpyruvate	P7127-500MG	PEP (PME)	10	s	2.00	2.27	2.06		-	2
Phosphatidylcholine		PtdC	³ 10	t	2.14	2.13	2.06		-	2.14
Glycerol-3-phosphoryl choline	G5291-100MG	GPC (PDE)	10	t	2.97	2.96	2.76	5.5	2.94	2.97
2.3-diphosphoglycerate	D9134-100MG	2,3-DPG(PDE)	² 2	2- d	4.09	4.6	5.5	6.0	5.23	4.05
				3- t	5.338	5.84	6.3	9.5	5.71	5.32
Nicotinamide adenine dinucleotide (reduced form)	N8129-1G	NADH	10	s	−8.16	−8.16	~8.1		−8.13	−8.13
Nicotinamide adenine dinucleotide (oxygenated form)	10127981001	NAD⁺	10	s	−8.32	−8.32	~8.3	6.0	−8.31	−8.31
Uridine diphosphoglucose	U4625-500MG	UDPG	² 2	d	−8.11	−8.11	−8.1	10.0	-	−7.98
		UDPG	² 2	d	−9.78	−9.78	−9.8	10.0	-	−9.78
⁴ Membrane phospholipids		MP							2.3	2.3
⁴ Glycerophosphoethanolamine		GPE							3.49	3.49

¹ PCr was used as an internal standard; ² K₂HPO₄/NaH₂PO₄ to c = 10 mM; ³ 40% ethanol with the addition of Triton 100 as a surfactant; ⁴ taken from [15]. s—singlet; d—doublet; t—triplet.