Bovine Metabolome Database: Showing metabocard for 3-Methoxy-4-Hydroxyphenylglycol sulfate (BMDB0003332)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:03:42 UTC

Update Date

2020-05-11 20:23:34 UTC

BMDB ID

BMDB0003332

Secondary Accession Numbers

BMDB03332

Metabolite Identification

Common Name

3-Methoxy-4-Hydroxyphenylglycol sulfate

Description

3-Methoxy-4-Hydroxyphenylglycol sulfate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review a small amount of articles have been published on 3-Methoxy-4-Hydroxyphenylglycol sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methoxy-4-hydroxyphenylglycol sulfuric acid	Generator
3-Methoxy-4-hydroxyphenylglycol sulphate	Generator
3-Methoxy-4-hydroxyphenylglycol sulphuric acid	Generator
(3-Methoxy-4-sulfonyloxyphenyl)glycol	HMDB
3-Methoxy-4-hydroxyphenyl glycol sulfate	HMDB
4-Hydroxy-3-methoxyphenylglycol sulfate	HMDB
4-Hydroxy-3-methoxyphenylglycol sulphate	HMDB
MHPG-Sulfate	HMDB
MHPG-Sulphate	HMDB
MHPG-SO4	MeSH, HMDB
3-Methoxy-4-hydroxyphenylglycol sulfate conjugate	MeSH, HMDB
4-Hydroxy-3-methoxyphenylethylene glycol 4-sulfate	MeSH, HMDB
3-Methoxy-4--hydroxyphenylethyleneglycol sulfate	MeSH, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonate	Generator, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonate	Generator, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonic acid	Generator, HMDB
3-Methoxy-4-hydroxyphenylglycol sulfate	MeSH

Chemical Formula

C₉H₁₂O₇S

Average Molecular Weight

264.252

Monoisotopic Molecular Weight

264.030373428

IUPAC Name

[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid

Traditional Name

mhpg-sulfate

CAS Registry Number

71324-20-4

SMILES

COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O

InChI Identifier

InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)

InChI Key

SBKADJXSGGTEPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ether
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.27 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Brain
Kidney
Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Brain	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Kidney	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0003332

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023144

KNApSAcK ID

Not Available

Chemspider ID

2299668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6889

PubChem Compound

3035420

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-Methoxy-4-Hydroxyphenylglycol sulfate (BMDB0003332)

Structure for BMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)