ContaminantDB: 6-Methylgingediacetate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:59:37 UTC

Update Date

2016-11-09 01:18:16 UTC

Accession Number

CHEM026447

Identification

Common Name

6-Methylgingediacetate

Class

Small Molecule

Description

3'-Methoxy-[6]-Gingerdiol 3,5-diacetate is found in ginger. 3'-Methoxy-[6]-Gingerdiol 3,5-diacetate is a constituent of ginger (Zingiber officinale) rhizomes.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3'-Methoxy-[6]-gingerdiol 3,5-diacetic acid	Generator

Chemical Formula

C₂₂H₃₄O₆

Average Molecular Mass

394.502 g/mol

Monoisotopic Mass

394.236 g/mol

CAS Registry Number

143519-18-0

IUPAC Name

3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate

Traditional Name

3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate

SMILES

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

InChI Identifier

InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3

InChI Key

QCJKXQWAFFZFLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	0.0016 g/L	ALOGPS
logP	4.81	ALOGPS
logP	4.21	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	107.03 m³·mol⁻¹	ChemAxon
Polarizability	44.45 Å³	ChemAxon
Number of Rings	1	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	splash10-0f7o-9716000000-f2b7e91ea6d0e548b69e	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	splash10-0f72-0019000000-25092b5a9622602b50fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7c-5329000000-c78af3776b49b2cea33a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9312000000-3814aae6f7037978abbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6x-1009000000-ab8e00d52224e9a68fe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zg3-2019000000-8e04d1a8d508ac7b6d53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-4029000000-3f25e9ec4e9e4a42f6c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9067000000-e4800187b75079801659	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-20ae1239d9eefe84deb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-009i-2189000000-d01e2d5e16bc3a4f37c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00c0-7596000000-e3fdcf7aec1bcc098a9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-8920000000-5bec6f48a2409644b370	Spectrum