ContaminantDB: [16]-Gingerol

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:59:26 UTC

Update Date

2016-11-09 01:18:16 UTC

Accession Number

CHEM026441

Identification

Common Name

[16]-Gingerol

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆O₄

Average Molecular Mass

434.652 g/mol

Monoisotopic Mass

434.340 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)icosan-3-one

Traditional Name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)icosan-3-one

SMILES

CCCCCCCCCCCCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3

InChI Key

PBVYYGQREMPCPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as gingerols. Gingerols are compounds containing a gingerol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by a 5-hydroxy-alkane-3-one.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Gingerol
Long chain fatty alcohol
Fatty alcohol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy ketone
Monocyclic benzene moiety
Fatty acyl
Secondary alcohol
Ketone
Ether
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0003 g/L	ALOGPS
logP	7.84	ALOGPS
logP	8.06	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	129.12 m³·mol⁻¹	ChemAxon
Polarizability	55.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0210900000-0fa718ddadbff76f17a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02br-0950200000-4f95ccc2c20d8602c84d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01w3-3971000000-3ed1d2835f7c39b15885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0110900000-1f4c7ecdf4bc34e4089a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0036-0980500000-ae365b3a71afb41f6033	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-5960000000-93f878122843cbbfb258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0603900000-067ad8c9c2846168951f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-1935100000-291a9a580fad688b0c21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4900000000-d2375e60e4e39ddfb629	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1030900000-615362ab920622c7c2ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-6930500000-6adbee55418b117208f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9811000000-0f9e44d282159db0fc52	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

HMDB0303092

FooDB ID

FDB007725

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

59696443

ChEBI ID

Not Available

PubChem Compound ID

24826530

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

[16]-Gingerol (CHEM026441)

Structure for CHEM026441: [16]-Gingerol