ChemFOnt: Showing chemical card for (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid (CFc000016127)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:34 UTC

Chemfont ID

CFc000016127

Molecule Identification

Common Name

(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid

Definition

(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid is found in alcoholic beverages. (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid is present in fruit syrups, beer, vinegar and fermented syrup

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-b-carboline-1,3-dicarboxylate	Generator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-b-carboline-1,3-dicarboxylic acid	Generator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylate	Generator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-β-carboline-1,3-dicarboxylate	Generator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-β-carboline-1,3-dicarboxylic acid	Generator
1-Methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylate	HMDB

Chemical Formula

C₁₄H₁₄N₂O₄

Average Molecular Weight

274.272

Monoisotopic Molecular Weight

274.095356946

IUPAC Name

1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

Traditional Name

1-methyl-2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

CAS Registry Number

None

SMILES

CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20)

InChI Key

ZKGAKYZRRFOFGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Dicarboxylic acid or derivatives
Benzenoid
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035115)
Cytoplasm (HMDB: HMDB0035115)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035115)

Source

Exogenous

Exogenous (HMDB: HMDB0035115)

Food

Food (HMDB: HMDB0035115)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035115)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.47 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-0.96	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	7.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.95 m³·mol⁻¹	ChemAxon
Polarizability	27.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035115

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013746

KNApSAcK ID

Not Available

Chemspider ID

231414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

263426

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid (CFc000016127)

MOL for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D MOL for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D SDF for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D-SDF for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

PDB for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D PDB for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

SMILES for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

INCHI for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

Structure for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D Structure for CFc000016127 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)