Livestock Metabolome Database: Showing metabocard for trans-Coniferylaldehyde (LMDB00919)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-08-01 08:05:08 UTC

Update Date

2018-04-30 21:15:08 UTC

Lmdb

LMDB00919

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-Coniferylaldehyde

Description

Coniferaldehyde, also known as 4-HM-CA or ferulic aldehyde, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Coniferaldehyde is found, on average, in the highest concentration within sherry. Coniferaldehyde has also been detected, but not quantified in, several different foods, such as common wheats (Triticum aestivum), annual wild rice (Zizania aquatica), raisin bread, mustard spinaches (Brassica perviridis), and boysenberries (Rubus ursinus X idaeus). This could make coniferaldehyde a potential biomarker for the consumption of these foods. Coniferaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Coniferaldehyde.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-Coniferaldehyde	ChEBI
4-Hydroxy-3-methoxycinnamaldehyde	ChEBI
Ferulaldehyde	ChEBI
Coniferylaldehyde	HMDB
trans-Coniferyl aldehyde	HMDB
Coniferyl aldehyde	HMDB
Coniferaldehyde, (e)-isomer	HMDB
4-HM-CA	HMDB
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenal	HMDB
(2E)-4-Hydroxy-3-methoxycinnamaldehyde	HMDB
(e)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde	HMDB
(e)-3-(4-Hydroxy-m-methoxyphenyl)prop-2-enal	HMDB
(e)-Coniferyl aldehyde	HMDB
(e)-Ferulaldehyde	HMDB
2-Methoxy-4-(3-oxo-1-propenyl)phenol	HMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-propenal	HMDB
3-(4-Hydroxy-3-methoxyphenyl)acrolein	HMDB
3-(4-Hydroxy-3-methoxyphenyl)propenal	HMDB
3-Methoxy-4-hydroxycinnamaldehyde	HMDB
4-Hydroxy-3-methoxy-trans-cinnamaldehyde	HMDB
4-Hydroxy-3-methoxyzimtaldehyde	HMDB
e-Coniferyl aldehyde	HMDB
Ferulic aldehyde	HMDB
Ferulyl aldehyde	HMDB
p-Coniferaldehyde	HMDB
trans-Coniferaldehyde	HMDB
trans-Ferulaldehyde	HMDB
Coniferaldehyde	ChEBI

Chemical Formula

C₁₀H₁₀O₃

Average Molecular Weight

178.1846

Monoisotopic Molecular Weight

178.062994186

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

Traditional Name

coniferaldehyde

CAS Registry Number

Not Available

SMILES

[H]\C(C=O)=C(\[H])C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

InChI Key

DKZBBWMURDFHNE-NSCUHMNNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Cinnamaldehyde
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Enal
Alpha,beta-unsaturated aldehyde
Ether
Hydrocarbon derivative
Carbonyl group
Aldehyde
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:16547 )
phenylpropanoid (CHEBI:16547 )
monomethoxybenzene (CHEBI:16547 )
cinnamaldehydes (CHEBI:16547 )
Coniferyl alcohol derivatives (C02666 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.22	ALOGPS
logP	1.52	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.58 m³·mol⁻¹	ChemAxon
Polarizability	18.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-016s-2690000000-7abfc1522df042195df1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	splash10-014j-2590000000-15150b461f11e1bda607	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-0900000000-4b53a2043e1f6361ead3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-3490000000-291245f9f1446b7afd79	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 32V, positive	splash10-00mn-2900000000-992c99004e6fde552d97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-01r2-1900000000-70313f0148c29d58d402	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-00kb-1900000000-2584d8d7901671f414b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-004j-0900000000-caa230c203451e970aab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, positive	splash10-00kf-6900000000-1422198e43af20ba687f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 50V, positive	splash10-004i-2900000000-4599e4c2f96e007197f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 3V, positive	splash10-004i-0900000000-d141af5ed7ad11a0b329	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 5V, positive	splash10-004i-0900000000-a67f723a0baace8b943f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 7V, positive	splash10-004i-0900000000-ee621d01cc62a3ce8c4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 8V, positive	splash10-01t9-0900000000-1a872c87c3feaaad2e19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 10V, positive	splash10-004i-0900000000-f39ee9e99ea496e20dad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 12V, positive	splash10-01ta-0900000000-73ba83124befc3d5b4aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 14V, positive	splash10-0002-0900000000-4ec09260b70fdc588abb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 17V, positive	splash10-00kb-1900000000-beaccce20ecd09f86a84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 16V, positive	splash10-01ot-0900000000-62c0cbea9cf170ca12d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 21V, positive	splash10-014m-2900000000-da234679d419a5f1f90b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 19V, positive	splash10-00kb-1900000000-6e854a0e40975c36f5a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 23V, positive	splash10-014m-2900000000-edc82bfb9c638255d6a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 24V, positive	splash10-00kg-3900000000-ed61083587979f81e32d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-a6b27eb458881a5fcbbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-1900000000-8b71d1a330b1da6e6684	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-6900000000-6e2551158c636a43718d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-0320b825331e83e2c26d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-fb30ae42d6aba9785aea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu4-3900000000-8d4192e399d7ba0ae037	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004r-6900000000-a86325dd1576b3f48775	Spectrum