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, negative	splash10-03di-0900000000-6c2a7a0531034adf8290	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ , negative	splash10-057s-5900000000-e89c099446aa74be7c96	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-7b80dcf0094aa63ca75b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-03di-0900000000-5269ab263ce2866a641e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-004i-0900000000-2b779b926f340903cad1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-004i-0900000000-301d7715047dc88a5a66	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-004i-0900000000-fd74f798197f8c41c8cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-004i-0900000000-4d84958e29c52e3ad7f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-004i-0900000000-90b7a81ccb87e96dad92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-01t9-0900000000-ca697fdea4565b92a065	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-03di-0900000000-b0a89ce7845b2b772760	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-03di-0900000000-f609a421fe5401603d8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-03di-0900000000-c7acb184b1ece678970c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, negative	splash10-03di-0900000000-d7faae10b67c4b6ad550	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, negative	splash10-03di-0900000000-fa98822c26813b20eb48	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-03di-0900000000-2699361ff14e46345bd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-001i-0900000000-aa63c790e4045944fa23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-0a4i-1900000000-354a8d9c9964f449f9ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-03di-0900000000-835ff9c3f6f4106a050e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-03di-0900000000-f2939852cbb8814c200b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-03di-0900000000-de0343758e07e8cb76bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, negative	splash10-03e9-0900000000-b98e256b4fd86bee0a4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, negative	splash10-001i-0900000000-5ac9c74db82f0c4b5036	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03di-0900000000-f0610c778b3cafedb7cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 32V, positive	splash10-00mn-2900000000-992c99004e6fde552d97	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004r-6900000000-a86325dd1576b3f48775	Spectrum