Showing Compound Mukoenine B (FDB020604)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:08 UTC

Update date

2019-11-26 03:19:11 UTC

Primary ID

FDB020604

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Mukoenine B

Description

Mukoenine B 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. Mukoenine B has been detected, but not quantified in, herbs and spices. This could make mukoenine b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mukoenine B.

CAS Number

155519-82-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(3,7-Dimethyl-2,6-octadienyl)-2-hydroxy-9H-carbazole-3-carboxaldehyde, 9ci	HMDB
1-(3,7-Dimethyl-2,6-octadienyl)-2-hydroxy-9H-carbazole-3-carboxaldehyde, 9CI	db_source
3-Formyl-1-geranyl-2-hydroxycarbazole	HMDB
Clausenatine a	HMDB
Clausenatine A	db_source

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00063 g/L	ALOGPS
logP	5.61	ALOGPS
logP	6.54	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.08 m³·mol⁻¹	ChemAxon
Polarizability	39.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C23H25NO2

IUPAC name

1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde

InChI Identifier

InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11-

InChI Key

HYKYGURKMDNXGG-WJDWOHSUSA-N

Isomeric SMILES

CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O

Average Molecular Weight

347.4501

Monoisotopic Molecular Weight

347.188529049

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
Aromatic monoterpenoid
Monoterpenoid
Hydroxyindole
Indole
Aryl-aldehyde
Benzenoid
Heteroaromatic compound
Vinylogous acid
Pyrrole
Azacycle
Aldehyde
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen 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 79.51%; H 7.25%; N 4.03%; O 9.21%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Mukoenine B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-07yi-7294000000-14a85318aee68eb048c8	Spectrum
Predicted GC-MS	Mukoenine B, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zfr-6209500000-dbca80cee2472bb15185	Spectrum
Predicted GC-MS	Mukoenine B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mukoenine B, 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	splash10-0002-0119000000-4579a576585bbea5aacd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-6493000000-82fcd63fdb358d2d1ba7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9110000000-2a906efcb88b1f62ff6b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-dbe457a8c18fa7e05fbc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-4eb9444d8dc622e69b25	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-1935000000-aa133de81be827d4d854	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-05ac4a26ff2e3947323e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0109000000-b088cf9d0d480e4d46ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00te-2490000000-d974cb729bc6b441979e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-0e8db80bb5d6ba34ba8d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0532-6169000000-d6caeed3a518d0b3562e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05gi-5490000000-9c8956a5bb4936d631e5	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777510

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40788

CRC / DFC (Dictionary of Food Compounds) ID

MVH74-Y:MVH74-Y

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00026903

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

Showing 0 to 0 of 0 entries

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 Mukoenine B (FDB020604)

Structure for FDB020604 (Mukoenine B)