ContaminantDB: [12]-Gingerdiol

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:59:23 UTC

Update Date

2016-11-09 01:18:16 UTC

Accession Number

CHEM026439

Identification

Common Name

[12]-Gingerdiol

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

C₂₃H₄₀O₄

Average Molecular Mass

380.561 g/mol

Monoisotopic Mass

380.293 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

SMILES

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

InChI Identifier

InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3

InChI Key

HWCBBIAYOKOIHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Gingerdiol
Long chain fatty alcohol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Secondary alcohol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	0.0082 g/L	ALOGPS
logP	6.05	ALOGPS
logP	5.85	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	111.85 m³·mol⁻¹	ChemAxon
Polarizability	47.56 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	splash10-03e9-0109000000-7d39434a0af6da1532b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-1914000000-e44ed485e9b7cc0a2e81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-7941000000-b6947fd232674b01b20a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0109000000-98d1a7b033bcaa30b332	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ta-0906000000-d3bf825b89e7b3fa4f32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-055b-1901000000-06402a9d313b3d129b7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01qa-0209000000-06ca119d35cd4dd22ade	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-2943000000-947386c64b96f146ce6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053l-9700000000-00f82c540b9844d98c9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0109000000-70915baccd185503d861	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1839000000-1f7b3adecf6bff46ef04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06vr-3892000000-fe59a4dcdc6483b7e80f	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

HMDB0303090

FooDB ID

FDB007722

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

59696441

ChEBI ID

Not Available

PubChem Compound ID

86196540

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

[12]-Gingerdiol (CHEM026439)

Structure for CHEM026439: [12]-Gingerdiol