Table 1.

List of compounds and corresponding INADEQUATE networks detected by PyINETA for a mouse liver sample. Only a conservative list of metabolites based on the inspection of the original output is shown. The Original outputs are in Supplementary Information 3 and 4. For numbering of carbons, the ALATIS numbering system was used, except for unknown compounds where chemical shift values were indicated in parentheses.

Class	Compound	BMRB reference ID	Network ID in PyINETA	Backbone carbons extracted
Amino acid	Alanine	bmse000028	3, 41	C1–C2–C3
	Glutamine	bmse000038	17	C1–C3
	Leucine	bmse000042	32	C3–C5
	Lysine	bmse000043	9, 10, 22	C2–C1–C3–C5
	Threonine	bmse000049	6	C1–C2
	Glutamic acid	bmse000037	27	C2–C4
	Isoleucine	bmse000041	1, 2	C1–C3, C2–C4
	Valine	bmse000052	4, 5	C1–C3–C2
	Proline	bmse000047	15	C1–C3
Amino sugar	D-glucuronate*	bmse000440	57	C1–C3–C6
Amino alcohol	O-phosphorylethanlamine	bmse000308	33	C1–C2
Amino sulfonic acid	Hypotaurine	bmse000452	25	C1–C2
	Taurine	bmse000120	30	C1–C2
Pyrimidine	Barbituric acid	bmse000346	59	C2–C1–C3
Amine	Betaine	bmse000069	54	C4–C5
	Choline	bmse000285	44	C4–C5
	Ethanolamine	bmse000276	36	C1–C2
	Putrescine	bmse000109	12	C3–C2–C1–C4
Organic acid	Lactic acid	bmse000208	7, 55	C1–C2–C3
	Chloroacetic acid	bmse000367	38	C1–C2
	Uk-13	–	13	C(25.8)–C(183.0)
	Uk-16	–	16	C(28.0)–C(60.9)–C(182.2)
	Uk-20	–	20	C(31.7)–C(32.5)
	Uk-28	–	28	C(37.6)–C(52.6)
	Uk-34	–	34	C(43.7)–C(53.6)
	Uk-35	–	35	C(43.9)–C(174.3)–C(59.2)
	Uk-39	–	39	C(49.3)–C(46.8)–C(68.2)
	Uk-40	–	40	C(52.7)–C(61.8)
	Uk-42	–	42	C(55.2)–C(173.8)
	Uk-45	–	45	C(60.6)–C(61.5)
	Uk-46	–	46	C(68.9)–C(62.0)
	Uk-49	–	49	C(63.5)–C(78.8)
	Uk-51	–	51	C(65.7)–C(177.6)
	Uk-58	–	58	C(77.3)–C(89.7)
	Uk-62	–	62	C(117.6)–C(126.4)
	Uk-64	–	64	C(121.1)–C(151.6)

^*Only partial structural information was available in the BMRB entry.