ContaminantDB: Dihydroresveratrol

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:38:40 UTC

Update Date

2016-11-09 01:22:31 UTC

Accession Number

CHEM041679

Identification

Common Name

Dihydroresveratrol

Class

Small Molecule

Description

A stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4',5-Trihydroxybibenzyl	ChEBI
Dihydro-resveratrol	HMDB

Chemical Formula

C₁₄H₁₄O₃

Average Molecular Mass

230.259 g/mol

Monoisotopic Mass

230.094 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

Traditional Name

dihydroresveratrol

SMILES

OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2

InChI Key

HITJFUSPLYBJPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbenol (CHEBI:4582 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C10255 )
Bibenzyls (C10255 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090035 )

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	0.081 g/L	ALOGPS
logP	2.45	ALOGPS
logP	3.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.34 m³·mol⁻¹	ChemAxon
Polarizability	24.87 Å³	ChemAxon
Number of Rings	2	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	splash10-0adi-3920000000-719fe242334d208b9ba6	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 10V, positive	splash10-0019-0930000000-98789a2bfadb2e5294f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, positive	splash10-0a4i-3900000000-8401a4b05cec11937e91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 50V, positive	splash10-0a4i-1900000000-63077beabbd74f9667da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 6V, positive	splash10-0019-0930000000-d89311ce59a12d10e350	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, negative	splash10-00fr-0940000000-e764d7f7fec0ad95522d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, negative	splash10-004i-0590000000-c0d04f560a51a3bb619d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, negative	splash10-001i-9500000000-361c896f8255aa9a4a1d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, negative	splash10-00di-3900000000-71299800417044263bbb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 50V, negative	splash10-001i-9000000000-35af2f10fc300befdb21	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 50V, negative	splash10-003r-9100000000-ac6d40eae4eba92c915d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 6V, negative	splash10-004i-0590000000-c0d04f560a51a3bb619d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 6V, negative	splash10-00fr-0940000000-ef1a37528e823253c1b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0019-0930000000-5350f748bb4caf143bc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0490000000-ad670ae9686c694e73c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-3900000000-e4d975cfe5ed55a80b23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Negative	splash10-00ar-5930000000-21f41106079ae20bf096	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-3900000000-1d5073ba2d9174c455dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-053i-0940000000-ac0deac644455c15b41c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a4i-1900000000-6510d3485dd518836d05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0190000000-dbff90b6a63d99897a08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-0950000000-1f3064cc04762cbfb39f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-5900000000-e5b4f11464b84f6190ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-3f1af4fc1138d28d1e8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0190000000-b3b2e29cac9a8f7c4f14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0553-1920000000-bc1898e08955e5b6385a	Spectrum