N-acetyl-L-aspartic acid-1,2,3,4-(13)C4 (CHEBI:176586)

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CHEBI:176586 - N-acetyl-L-aspartic acid-1,2,3,4-¹³C₄

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ChEBI ID	CHEBI:176586
ChEBI Name	N-acetyl-L-aspartic acid-1,2,3,4-¹³C₄
Stars
ASCII Name	N-acetyl-L-aspartic acid-1,2,3,4-(13)C4
Definition	A ¹³C-modified compound that is N-acetyl-L-aspartic acid in which the carbon atoms at postions 1, 2, 3 and 4 are present as their ¹³C isotopes. Used in biological studies for metabolic alterations associated with schizophrenia.
Last Modified	24 June 2021
Submitter	qile1024
Downloads	Molfile

Formula	C2[13C4]H9NO5
Net Charge	0
Average Mass	179.109
Monoisotopic Mass	179.06149
SMILES	CC(=O)N[13C@@H]([13CH2][13C](=O)O)[13C](=O)O
InChI	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/i2+1,4+1,5+1,6+1
InChIKey	OTCCIMWXFLJLIA-OCZMAYJFSA-N

Roles Classification

Chemical Roles:	antioxidant A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:	rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
Application:	nutraceutical A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance.

ChEBI Ontology

Outgoing Relation(s)
	N-acetyl-L-aspartic acid-1,2,3,4-¹³C₄ (CHEBI:176586) is a N-acetyl-L-aspartic acid (CHEBI:21547)
	N-acetyl-L-aspartic acid-1,2,3,4-¹³C₄ (CHEBI:176586) is a ¹³C-modified compound (CHEBI:139357)

IUPAC Name
N-acetyl-L-(¹³C₄)aspartic acid

Synonyms	Source
N-acetyl-L-aspartic acid-1,2,3,4-[¹³C₄]	ChEBI
(2S)-2-acetamido(¹³C₄)butanedioic acid	IUPAC

Manual Xrefs	Databases
49071507	ChemSpider

Registry Numbers	Sources
CAS:1217460-88-2	SUBMITTER