Showing Compound 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside (FDB020079)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:47 UTC

Update date

2019-11-26 03:18:26 UTC

Primary ID

FDB020079

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside

Description

2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside has been detected, but not quantified in, alcoholic beverages. This could make 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside.

CAS Number

68340-35-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside	manual
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-O-b-D-glucopyranoside	manual
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-O-b-D-glucoside	manual

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.46 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-1.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	99.82 m³·mol⁻¹	ChemAxon
Polarizability	42.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C19H30O10

IUPAC name

2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

InChI Identifier

InChI=1S/C19H30O10/c1-26-14-7-11(3-2-6-20)4-5-13(14)28-12(8-21)10-27-19-18(25)17(24)16(23)15(9-22)29-19/h4-5,7,12,15-25H,2-3,6,8-10H2,1H3

InChI Key

LRRKTNFBBSNZEN-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC(CO)COC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1

Average Molecular Weight

418.4355

Monoisotopic Molecular Weight

418.18389718

Classification

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

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 54.54%; H 7.23%; O 38.24%	DFC
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	2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kmr-6309200000-f0686be94b7212cbdb45	Spectrum
Predicted GC-MS	2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-4541039000-403f4958590b58be8fc6	Spectrum
Predicted GC-MS	2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-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	splash10-0uxr-0232900000-fd4f81d36e8a88c0f06e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00li-2892200000-f0df8576a1396cb9f131	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-4932000000-bda1556d47b3d2a01ecf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2767900000-78c84a901de4531e7d25	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03gs-2922000000-e90ba7bcf4a65893cc82	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-2900000000-787ed8ab8159fd04ac99	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0902800000-9f2e4d02f322e7b14d5e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03y0-6932100000-e4eec908d1708b957dd5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-5930400000-f33438dece4a43cbf3b7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0670-0590500000-c2f7566ad7970531520d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00yr-2891200000-c68059c6985cf83edf4f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00aa-3941000000-0c75baf2dcdaaa32ec05	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

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

HMDB40353

CRC / DFC (Dictionary of Food Compounds) ID

MKF20-W:MKF21-X

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

No data available in table

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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 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside (FDB020079)

Structure for FDB020079 (2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside)