ContaminantDB: Coniferin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:46:14 UTC

Update Date

2016-11-09 01:19:02 UTC

Accession Number

CHEM030254

Identification

Common Name

Coniferin

Class

Small Molecule

Description

A monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-O-(beta-D-Glucosyl)-trans-coniferol	ChEBI
Coniferyl alcohol beta-D-glucoside	ChEBI
4-O-(b-D-Glucosyl)-trans-coniferol	Generator
4-O-(Β-D-glucosyl)-trans-coniferol	Generator
Coniferyl alcohol b-D-glucoside	Generator
Coniferyl alcohol β-D-glucoside	Generator
4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside	HMDB
4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-delta-glucopyranoside	HMDB
Abietin	HMDB
Coniferoside	HMDB
Coniferyl alcohol beta-delta-glucoside	HMDB
Coniferyl alcohol-4-O-beta-D-glucopyranoside	HMDB
(e)-Coniferin	HMDB
3-(4beta-D-Glucopyranosyloxy-3-methoxy)phenyl-(2E)-propenol	HMDB
3-(4beta-D-Glucopyranosyloxy-3-methoxy)phenyl-2E-propenol	HMDB
3-(4Β-D-glucopyranosyloxy-3-methoxy)phenyl-(2E)-propenol	HMDB
3-(4Β-D-glucopyranosyloxy-3-methoxy)phenyl-2E-propenol	HMDB
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl beta-glucopyranoside	HMDB
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl β-glucopyranoside	HMDB
4-Hydroxy-3-methoxy-1-(gamma-hydroxypropenyl)benzene-4-D-glucoside	HMDB
4-Hydroxy-3-methoxy-1-(γ-hydroxypropenyl)benzene-4-D-glucoside	HMDB
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenyl beta-D-glucopyranoside	HMDB
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenyl β-D-glucopyranoside	HMDB
Coniferyl alcohol 4-O-glucoside	HMDB
Coniferyl alcohol beta-glucoside	HMDB
Coniferyl alcohol β-glucoside	HMDB
Laricin	HMDB
trans-Coniferin	HMDB
4-(3-Hydroxy-1-propenyl)-2-methoxyphenyl-beta-D-glucopyranoside	HMDB
4-(3-Hydroxy-1-propenyl)-2-methoxyphenyl-β-D-glucopyranoside	HMDB
Coniferosid	HMDB
Coniferin	HMDB

Chemical Formula

C₁₆H₂₂O₈

Average Molecular Mass

342.341 g/mol

Monoisotopic Mass

342.131 g/mol

CAS Registry Number

531-29-3

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxane-3,4,5-triol

Traditional Name

coniferin

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(\C=C/CO)=C1

InChI Identifier

InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2-

InChI Key

SFLMUHDGSQZDOW-IHWYPQMZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Cinnamyl alcohol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:16220 )
monosaccharide derivative (CHEBI:16220 )
cinnamyl alcohol beta-D-glucoside (CHEBI:16220 )
Coniferyl alcohol derivatives (C00761 )

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	4.74 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-0.91	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.78 m³·mol⁻¹	ChemAxon
Polarizability	34.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0759-9556000000-d50730990c533e558e82	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2131039000-cd8f01087972e82351ed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-014i-0009000000-65a612073ce47017ce11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03gl-0907000000-0d21f83e25774ba0717e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0901000000-2a7d23914a39f0770405	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ei-2900000000-05b53e9f75d7579a04b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-0709000000-f36f1c9d16f3e389f3e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0902000000-32a6d5855356df41635a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fs-2900000000-69153800d95873c33228	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-0943000000-a485932aa39f39c0ae69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i0-4932000000-c748bb7e8d1848b4f2c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000j-2902000000-7422d619262b29c3e0f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002e-0429000000-a9e8c4c6fd1a9702c50a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0911000000-3d8ce1e2b4fc8441ffd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03el-2910000000-554d1e09d40aac758ead	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum