Showing Compound 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde (FDB018035)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:28 UTC

Update date

2019-11-26 03:15:36 UTC

Primary ID

FDB018035

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde

Description

1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde 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. 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde has been detected, but not quantified in, fruits. This could make 1,6-dimethoxy-9H-carbazole-3-carboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde.

CAS Number

132922-59-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde, 9ci	HMDB
1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde, 9CI	db_source
3-Formyl-1,6-dimethoxy-9H-carbazole	HMDB
3-Formyl-1,6-dimethoxycarbazole	HMDB
6-Methoxymurrayanine	HMDB
N~2~-(9-acridinylmethyl)-n~5~-(amino(imino)methyl)ornithine	HMDB
N~2~-(9-Acridinylmethyl)-N~5~-(amino(imino)methyl)ornithine	biospider

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.49	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.98 m³·mol⁻¹	ChemAxon
Polarizability	27.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H13NO3

IUPAC name

1,6-dimethoxy-9H-carbazole-3-carbaldehyde

InChI Identifier

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

InChI Key

YUERFEQINUDZDT-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC2=C(NC3=C2C=C(C=O)C=C3OC)C=C1

Average Molecular Weight

255.2686

Monoisotopic Molecular Weight

255.089543287

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.58%; H 5.13%; N 5.49%; O 18.80%	DFC
Melting Point	Mp 231-233°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03fv-0490000000-c1713dba951121a23a19	Spectrum
Predicted GC-MS	1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-7a1b5e0d3cec28d94481	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0090000000-b038984d6c6e6494aff1	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vo-0790000000-e195cf4eaadf295ac6a2	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-f5d9b0fb360ee67cd0ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-362c5dc8f3fdc5b80caf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052s-0490000000-207698efc3293c519173	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-9ae27670916c21ee015a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ik9-0090000000-e6640e2008f5ccf5a6a6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-0190000000-0752cd9fec035df1211d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-a08f7c80ff8016168995	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-e01a784fe08708a83d24	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ot-0890000000-1986f754ef3488eb5bb6	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777276

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

14804150

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38640

CRC / DFC (Dictionary of Food Compounds) ID

LDQ70-G:LDQ71-H

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00024678

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde (FDB018035)

Structure for FDB018035 (1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde)