ContaminantDB: 5-Hydroxyferulic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:08:04 UTC

Update Date

2016-11-09 01:18:52 UTC

Accession Number

CHEM029384

Identification

Common Name

5-Hydroxyferulic acid

Class

Small Molecule

Description

The E-isomer of 5-hydroxyferulic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoic acid	ChEBI
3-Methoxy-4,5-dihydroxy-trans-cinnamic acid	ChEBI
trans-5-Hydroxyferulic acid	ChEBI
(2E)-3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoate	Generator
3-Methoxy-4,5-dihydroxy-trans-cinnamate	Generator
trans-5-Hydroxyferulate	Generator
5-Hydroxyferulate	Generator
3,4-Dihydroxy-5-methoxycinnamoic acid	HMDB
3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acid, 9ci	HMDB
3-(3,4-Dihydroxy-5-methoxyphenyl)-2-propenoic acid	HMDB
3-Methoxycaffeic acid	HMDB
5-Hydroxyferulic acid	HMDB
HFL	HMDB
5-Hydroxyferulate methyl ester	Generator
3-(3,4-Dihydroxy-5-methoxy)-2-propenoate	Generator
3,4-Dihydroxy-5-methoxycinnamic acid	HMDB
E-5-Hydroxyferulic acid	HMDB
3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acid	HMDB

Chemical Formula

C₁₀H₁₀O₅

Average Molecular Mass

210.183 g/mol

Monoisotopic Mass

210.053 g/mol

CAS Registry Number

2041-35-2

IUPAC Name

(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid

Traditional Name

5-hydroxyferulate

SMILES

COC1=CC(\C=C\C(O)=O)=CC(O)=C1O

InChI Identifier

InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+

InChI Key

YFXWTVLDSKSYLW-NSCUHMNNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Hydroxycinnamic acid
Coumaric acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxycinnamic acid (CHEBI:2069 )
Coniferyl alcohol derivatives (C05619 )

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	1.04 g/L	ALOGPS
logP	1.41	ALOGPS
logP	1.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.48 m³·mol⁻¹	ChemAxon
Polarizability	20.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-03dl-0910000000-edb7cb180844171b184b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-03di-6039700000-818fd1c6815f0b1bf5f0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-03dl-0970000000-6f1608973608646a6815	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tc-1910000000-99bedde5d4b95d2a72ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4s-3900000000-db5c30fefbe69f4bf23a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0290000000-25c9e8b31be5cda28840	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0950000000-6b6628733be09dd12dec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000g-2900000000-426d3db7318485c7e916	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-0690000000-3d076d9d2c8322ea32d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ls-0900000000-075ce6e6c6eb242ff7c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-3920000000-b91d58bedeef6007bb24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0910000000-198b07c641d6eb666e07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0296-0910000000-229335782ae991df2203	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9600000000-365cec17f27513fd8043	Spectrum