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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:53:20 UTC

Update Date

2016-11-09 01:18:48 UTC

Accession Number

CHEM029054

Identification

Common Name

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

Class

Small Molecule

Description

(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

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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 Mass

274.272 g/mol

Monoisotopic Mass

274.095 g/mol

CAS Registry Number

Not Available

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-2590000000-817ba92e5554a02a2425	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fg9-9224200000-fea23e084ce194300d45	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-03cc60b58b14aa1d6a63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-0890000000-5fc00a01e727215daada	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0910000000-7d7360c3cec01b61e6d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-0090000000-bc7bb7dc3b82da518a39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0390000000-39ba9855837105da4726	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0040-1920000000-5b82623a42286b550368	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0090000000-5eb310dabdb40011ff63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-0490000000-7427ad55c44a3dcc4ac3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-0910000000-138880c9aec133f172ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00gi-0290000000-f6e5d462834bc2557273	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01u9-0790000000-411cc06c65cd4d12245d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-1900000000-de43406fd5eb47833a61	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0035115

FooDB ID

FDB013746

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

231414

ChEBI ID

Not Available

PubChem Compound ID

263426

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid (CHEM029054)

Structure for CHEM029054: (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid