Showing Compound 4-(4-Hydroxyphenyl)-2-butanone glucoside (FDB013433)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:42 UTC

Update date

2019-11-26 03:08:24 UTC

Primary ID

FDB013433

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-(4-Hydroxyphenyl)-2-butanone glucoside

Description

4-(4-Hydroxyphenyl)-2-butanone glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-(4-Hydroxyphenyl)-2-butanone glucoside has been detected, but not quantified in, fruits and green vegetables. This could make 4-(4-hydroxyphenyl)-2-butanone glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(4-Hydroxyphenyl)-2-butanone glucoside.

CAS Number

38963-94-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.66 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-0.19	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	33.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H22O7

IUPAC name

4-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

InChI Identifier

InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3

InChI Key

IDONYWHRKBUDOR-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

Average Molecular Weight

326.3417

Monoisotopic Molecular Weight

326.136553058

Classification

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Primary alcohol
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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	C 58.89%; H 6.79%; O 34.32%	DFC
Melting Point	Mp 110-112°	DFC
Optical Rotation	[a]22D -52.1 (c, 0.34 in EtOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-(4-Hydroxyphenyl)-2-butanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9372000000-e491ec382c335f5405f6	Spectrum
Predicted GC-MS	4-(4-Hydroxyphenyl)-2-butanone glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udj-3211093000-a7930b3bd55f68695d45	Spectrum
Predicted GC-MS	4-(4-Hydroxyphenyl)-2-butanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-(4-Hydroxyphenyl)-2-butanone glucoside, 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	splash10-0691-0916000000-29c15bb5a945d8f1d8bf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0900000000-6a6d0fa24d575c30e5ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-2900000000-b7a23073b11ba15e5e9a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-1819000000-6d2b5fc2f0dcca654fc0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2901000000-52cd459da12739418aa5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-6900000000-f8a39f414a48a53766b4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0109000000-0f5f76b0211fc259fa3a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-6916000000-b425890005979607e5ff	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-8900000000-ece314a1a6cca8c7f2f1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05ot-0904000000-b4304d60dcd6c3ae049d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0912000000-5e42f88cb3a00858b352	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-1900000000-bca9723470f9df4635c9	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

15845747

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34863

CRC / DFC (Dictionary of Food Compounds) ID

GZX39-H:HZY61-Y

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 4-(4-Hydroxyphenyl)-2-butanone glucoside (FDB013433)

Structure for FDB013433 (4-(4-Hydroxyphenyl)-2-butanone glucoside)