ContaminantDB: Clausine L

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:34:53 UTC

Update Date

2016-11-09 01:17:51 UTC

Accession Number

CHEM024238

Identification

Common Name

Clausine L

Class

Small Molecule

Description

Clausine L is found in herbs and spices. Clausine L is an alkaloid from stem bark of Murraya koenigii (curryleaf tree

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methoxy-3-carbomethoxycarbazole	HMDB
O-Methylmukonidine	HMDB
Methyl 2-methoxy-9H-carbazole-3-carboxylic acid	HMDB
Clausine L	MeSH

Chemical Formula

C₁₅H₁₃NO₃

Average Molecular Mass

255.269 g/mol

Monoisotopic Mass

255.090 g/mol

CAS Registry Number

14501-65-6

IUPAC Name

methyl 2-methoxy-9H-carbazole-3-carboxylate

Traditional Name

methyl 2-methoxy-9H-carbazole-3-carboxylate

SMILES

COC(=O)C1=C(OC)C=C2NC3=CC=CC=C3C2=C1

InChI Identifier

InChI=1S/C15H13NO3/c1-18-14-8-13-10(7-11(14)15(17)19-2)9-5-3-4-6-12(9)16-13/h3-8,16H,1-2H3

InChI Key

BYDOYRHWHKPKQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indolecarboxylic acid
Indolecarboxylic acid derivative
O-methoxybenzoic acid or derivatives
Indole
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Methyl ester
Pyrrole
Carboxylic acid ester
Carboxylic acid derivative
Ether
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organonitrogen 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	0.06 g/L	ALOGPS
logP	3.57	ALOGPS
logP	2.94	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.96 m³·mol⁻¹	ChemAxon
Polarizability	27.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00di-0690000000-48ca74b8082115075b1a	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	splash10-0a4i-0090000000-56efbd93d6bdcfc47057	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0190000000-98a8b8a4ddd227b06175	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-0930000000-99c327957eb44b6646cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-66c99acbed47c3258bd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0190000000-c4115ace851cb06b2553	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-1940000000-6aec193c07b1552b1617	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-0895b29ca025d53b8c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0290000000-32ce8216cedee75002f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxv-0920000000-f2d5dcfcd61bfdc47e06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-9ae27670916c21ee015a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-0910000000-6e25824a72958d64c929	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-59551a2e7e2326ddc992	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

HMDB0030215

FooDB ID

FDB002034

Phenol Explorer ID

Not Available

KNApSAcK ID

C00029986

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

28285416

ChEBI ID

173802

PubChem Compound ID

24898872

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.

Clausine L (CHEM024238)

Structure for CHEM024238: Clausine L