ContaminantDB: Murrayacinine

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:35:10 UTC

Update Date

2016-11-09 01:17:51 UTC

Accession Number

CHEM024247

Identification

Common Name

Murrayacinine

Class

Small Molecule

Description

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

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde, 9ci	HMDB
AFC	HMDB

Chemical Formula

C₂₃H₂₃NO₂

Average Molecular Mass

345.434 g/mol

Monoisotopic Mass

345.173 g/mol

CAS Registry Number

53508-00-2

IUPAC Name

3-methyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole-5-carbaldehyde

Traditional Name

3-methyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazole-5-carbaldehyde

SMILES

CC(C)=CCCC1(C)OC2=C(C=O)C=C3C(NC4=CC=CC=C34)=C2C=C1

InChI Identifier

InChI=1S/C23H23NO2/c1-15(2)7-6-11-23(3)12-10-18-21-19(13-16(14-25)22(18)26-23)17-8-4-5-9-20(17)24-21/h4-5,7-10,12-14,24H,6,11H2,1-3H3

InChI Key

VEZSSHVWEILOAM-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
Benzopyran
1-benzopyran
Indole
Alkyl aryl ether
Aryl-aldehyde
Benzenoid
Pyrrole
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.00021 g/L	ALOGPS
logP	5.45	ALOGPS
logP	5.44	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-5	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	4	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	40.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-00o0-9324000000-3d1d4b5c65d13299aff6	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	splash10-0002-1029000000-582d95fd751dd6a14a15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2192000000-b0961c85f4b383710799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi0-9770000000-394e509f73c27e79b07f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0019000000-5a0c8f390480980473fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0249000000-4d80f6b98c3ad50b7a0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0921000000-6e34103d66c32e196194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-942f4b9007ac8b410396	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0019000000-0643e84e36a237eb82ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1092000000-a0d022a467b005673416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0039000000-56af1429c08711b6b510	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-0096000000-f63e9fcdb69a85aa5be4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02ti-4090000000-f5ecace320e4deabe94b	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

HMDB0030224

FooDB ID

FDB002043

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054821

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013163

ChEBI ID

168925

PubChem Compound ID

102219164

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.

Murrayacinine (CHEM024247)

Structure for CHEM024247: Murrayacinine