ContaminantDB: 5'-(E)-Feruloyl)-3-(2'-methylarabinosylxylose)

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:35:22 UTC

Update Date

2016-11-09 01:17:51 UTC

Accession Number

CHEM024254

Identification

Common Name

5'-(E)-Feruloyl)-3-(2'-methylarabinosylxylose)

Class

Small Molecule

Description

5'-((Z)-Feruloyl) 3-(2'-methylarabinosylxylose) is found in cereals and cereal products. 5'-((Z)-Feruloyl) 3-(2'-methylarabinosylxylose) is isolated from corn hull

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-hydroxy-4-methoxy-5-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-2-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₁H₂₈O₁₂

Average Molecular Mass

472.440 g/mol

Monoisotopic Mass

472.158 g/mol

CAS Registry Number

Not Available

IUPAC Name

{3-hydroxy-4-methoxy-5-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-2-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

{3-hydroxy-4-methoxy-5-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-2-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

SMILES

COC1C(OC2C(O)COC(O)C2O)OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3/b6-4+

InChI Key

YGNHGXTZNFXTBH-GQCTYLIASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxane
Enoate ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Ether
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	2.18 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-0.23	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.17 m³·mol⁻¹	ChemAxon
Polarizability	46.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i3-9580800000-c151deb9f1685c34b9c1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-9441618000-add9d259f822866f2016	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	splash10-0fh9-0920300000-633f805d5245a5f54fbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0900000000-09d401dfd65e58ea7bc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-3900000000-8fdb2cfe2e0a99f4884e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00bc-0910400000-e32fe45d55613ab58f8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-005d-0900000000-97bcd404c4230f3873d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-4900000000-ebcfd1eb435a4e7b8b34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0097-0901200000-b09c9d9643a2c6beb3a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ac3-3903100000-d30f4209457445c01b3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-1901000000-72887d41bd28ae94a1ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0410900000-e3724980bd5ee3a2d2c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0911100000-56291b24cefe749b60ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-0900100000-8e7607b5959f86a99495	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0030231

FooDB ID

FDB002050

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131750982

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

5'-(E)-Feruloyl)-3-(2'-methylarabinosylxylose) (CHEM024254)

Structure for CHEM024254: 5'-(E)-Feruloyl)-3-(2'-methylarabinosylxylose)