Small Molecule alpha-ketobutyrate

URN	urn:agi-cas:141-81-1
Connectivity	68
Name	alpha-ketobutyrate

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Pathway	Phenylalanine and Tyrosine metabolism
	Branched chain amino acids metabolism
	Biosynthesis of cholesterol
	ketone bodies metabolic pathway
	ketone bodies metabolic pathway
	transsulfuration pathway of homocysteine metabolism

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IUPAC Name	acetoacetic acid
	lithium acetoacetate
	sodium acetoacetate

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InChIKey	WDJHALXBUFZDSR-UHFFFAOYSA-N
	UTLRZTUJSMCBHB-UHFFFAOYSA-M
	UAKCMIIOSJFOTD-UHFFFAOYSA-M

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Rotatable Bond Count	2

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MedScan ID	1284410

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ChEBI ID	15344
	13705

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Molecular Weight	102.088640
	108.021700
	124.070470
	102.088640

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CAS ID	541-50-4
	623-58-5
	3483-11-2
	141-81-1
	161879-89-6

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KEGG ID	C00164

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Alias	[13C]acetoacetate
	[14C]acetoacetate
	[3,3-2H2] alpha-ketobutyrate
	[3,4-13C2]-acetoacetate
	[3-13C]acetoacetate
	[3-14-C]acetoacetate
	[3-14C]acetoacetic acid
	[gamma-(13)C]-alpha-ketobutyrate
	3-Ketobutyrate
	3-oxobutanate
	3-oxobutanoate
	3-oxobutanoic acid
	3-Oxo-Butanoic acid
	3-Oxobutanoic acid lithium salt
	3-Oxo-Butanoic acid, ion(1-)
	3-Oxo-Butanoic acid, lithium salt
	3-Oxo-Butanoic acid, sodium salt
	3-Oxobutyric acid
	3-Oxo-Butyric Acid
	Acetoacetate
	Acetoacetate ion(1-)
	acetoacetic acid
	acetoacetic acid, calcium salt
	acetoacetic acid, lithium salt
	acetoacetic acid, sodium salt
	alpha-Ketobutyrate
	beta-ketobutyric acid
	diacetic acid
	Lithium acetoacetate
	Oxobutyrate
	sodium acetoacetate
	3-Oxo-butanoate
	3-Oxobutyrate
	diacetate
	3-Ketobutyric acid

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PubChem SID	154233
	155507
	710798

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PubChem CID	96
	23678750
	2724246
	12188
	134559

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XLogP	-0.400000

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Molecular Formula	C4H6O3
	C4H5LiO3
	C4H5NaO3

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Source	ChemIDplus

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LinkUrl	http://rgd.mcw.edu/rgdweb/ontology/annot.html?acc_id=CHEBI:30831&species=All

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