1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid (CHEBI:91151)

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CHEBI:91151 - 1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid

ChEBI ID	CHEBI:91151
ChEBI Name	1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid
Stars
ASCII Name	1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid
Definition	A member of the class of β-carbolines that is 1,2,3,4-tetrahydro-β-carboline substituted at position 3 by a carboxy group.
Last Modified	5 July 2016
Submitter	mwilliams
Downloads	Molfile

Formula	C12H12N2O2
Net Charge	0
Average Mass	216.240
Monoisotopic Mass	216.08988
SMILES	O=C(O)C1Cc2c(nc3ccccc23)CN1
InChI	InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
InChIKey	FSNCEEGOMTYXKY-UHFFFAOYSA-N

Species of Metabolite	Component	Source
Arabidopsis thaliana (ncbitaxon:3702)
	root (BTO:0001188)	MetaboLights (MTBLS160)
	root (BTO:0001188)	PubMed (25457500)
Citrus limon (ncbitaxon:2708)	fruit (BTO:0000486)	PubMed (10606547)
Citrus reticulata (ncbitaxon:85571)	fruit (BTO:0000486)	PubMed (10606547)
Citrus sinensis (ncbitaxon:2711)	fruit (BTO:0000486)	PubMed (10606547)
Citrus x paradisi (ncbitaxon:37656)	fruit (BTO:0000486)	PubMed (10606547)
Homo sapiens (ncbitaxon:9606)	urine (BTO:0001419)	PubMed (2019874)
Rattus norvegicus (ncbitaxon:10116)	-	PubMed (8452569)

Roles Classification

Chemical Roles:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

Biological Roles:

human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples.

rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid (CHEBI:91151) has role human urinary metabolite (CHEBI:84087)
	1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid (CHEBI:91151) has role human xenobiotic metabolite (CHEBI:76967)
	1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid (CHEBI:91151) has role plant metabolite (CHEBI:76924)
	1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid (CHEBI:91151) has role rat metabolite (CHEBI:86264)
	1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid (CHEBI:91151) is a aromatic amino acid (CHEBI:33856)
	1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid (CHEBI:91151) is a α-amino acid (CHEBI:33704)
	1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid (CHEBI:91151) is a β-carboline alkaloid (CHEBI:83325)

IUPAC Name
2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

Synonyms	Source
1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid	ChemIDplus
3-Carboxy-1,2,3,4-tetrahydro-2-carboline	ChEBI
CCRIS 6486	ChemIDplus
NSC 96912	ChemIDplus

Registry Numbers	Sources
Reaxys:86484	Reaxys
CAS:6052-68-2	ChemIDplus

Citations