Showing Compound 3,4-Dihydroxyphenylglycol O-sulfate (FDB022644)

Record Information

Version

1.0

Creation date

2011-09-21 00:17:21 UTC

Update date

2015-07-21 06:57:17 UTC

Primary ID

FDB022644

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3,4-Dihydroxyphenylglycol O-sulfate

Description

3,4-Dihydroxyphenylglycol O-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3,4-Dihydroxyphenylglycol O-sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,4-dihydroxyphenylglycol O-sulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylglycol O-sulfate.

CAS Number

3415-68-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,4-Dihydroxyphenylethylene glycol sulfate	HMDB
3,4-Dihydroxyphenylethylene glycol sulphate	HMDB
3,4-Dihydroxyphenylglycol O-sulfate	hmdb
3,4-Dihydroxyphenylglycol O-sulfuric acid	Generator
3,4-Dihydroxyphenylglycol O-sulphate	Generator
3,4-Dihydroxyphenylglycol O-sulphuric acid	Generator
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonate	Generator, HMDB
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulphonate	Generator, HMDB
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulphonic acid	Generator, HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.34 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.79 m³·mol⁻¹	ChemAxon
Polarizability	21.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H10O7S

IUPAC name

[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid

InChI Identifier

InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)

InChI Key

MFYFKAXYRXODPL-UHFFFAOYSA-N

Isomeric SMILES

OCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1

Average Molecular Weight

250.226

Monoisotopic Molecular Weight

250.014723364

Classification

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Secondary alcohol
1,2-diol
Alcohol
Primary alcohol
Organic oxide
Organic oxygen compound
Aromatic alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3,4-Dihydroxyphenylglycol O-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00li-2980000000-8dbccde3d0b837075af1	Spectrum
Predicted GC-MS	3,4-Dihydroxyphenylglycol O-sulfate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ik9-3009200000-b6b442140a518428f628	Spectrum
Predicted GC-MS	3,4-Dihydroxyphenylglycol O-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-858b596ca21ec60cdeaf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-0980000000-069448648e6ab15f14aa	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fna-7910000000-609904980859eeb21ba1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-7b5c9386359c245736dc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ap0-0920000000-f46ee265b61a2a82b23d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-437e0ad6cc2ab8eaf4a9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uyi-0590000000-f39c0eafd6940d11ba05	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0930000000-f58c2621ddda3c0ee2d1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-2900000000-cfc2e5b82877e275ab3a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-0090000000-1edb1f51372f030cccba	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qi-0390000000-bf644633d26e6b465888	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-c9e3f72719b392f6a99d	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17216128

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

22833570

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01474

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3,4-Dihydroxyphenylglycol O-sulfate (FDB022644)

Structure for FDB022644 (3,4-Dihydroxyphenylglycol O-sulfate)