ContaminantDB: Mukolidine

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:00:31 UTC

Update Date

2016-11-09 01:21:09 UTC

Accession Number

CHEM034555

Identification

Common Name

Mukolidine

Class

Small Molecule

Description

Mukolidine is found in herbs and spices. Minor alkaloid from roots of Murraya koenigii (curryleaf tree).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Formyl-8-methoxycarbazole	HMDB
6-Formyl-1-methoxycarbazole	HMDB
8-Methoxy-9H-carbazole-3-carboxaldehyde, 9ci	HMDB

Chemical Formula

C₁₄H₁₁NO₂

Average Molecular Mass

225.243 g/mol

Monoisotopic Mass

225.079 g/mol

CAS Registry Number

87264-45-7

IUPAC Name

8-methoxy-9H-carbazole-3-carbaldehyde

Traditional Name

8-methoxy-9H-carbazole-3-carbaldehyde

SMILES

COC1=CC=CC2=C1NC1=C2C=C(C=O)C=C1

InChI Identifier

InChI=1S/C14H11NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-8,15H,1H3

InChI Key

KSTPFEFAPRYLOZ-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
Indole
Anisole
Alkyl aryl ether
Aryl-aldehyde
Benzenoid
Pyrrole
Heteroaromatic compound
Ether
Azacycle
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	0.023 g/L	ALOGPS
logP	3.13	ALOGPS
logP	2.65	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.52 m³·mol⁻¹	ChemAxon
Polarizability	24.13 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	splash10-00pj-0920000000-d2d25f7cd893c0d3b7fd	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-0190000000-987befb17c20efddd48f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0690000000-8f1ca6e6f30cc927c779	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-0910000000-7fe6d09285e0d1ea6adc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-f352ca715f3724edda12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0190000000-fc5c02dbe538ab8c3fbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0980000000-447fa16cefa56443b6e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-86395f6d1953bbb88d81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-06652b247d0526c47c02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-008d-0930000000-fbccc42e31a2d12baa7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-9de6398b2721f078678f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0910000000-9952055373c774cbb69c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ec-0950000000-bc091f52c7a28ddcb7f9	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

HMDB0041443

FooDB ID

FDB021394

Phenol Explorer ID

Not Available

KNApSAcK ID

C00024716

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30777570

ChEBI ID

Not Available

PubChem Compound ID

53465568

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.

Mukolidine (CHEM034555)

Structure for CHEM034555: Mukolidine