Showing Compound (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside (FDB020390)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:59 UTC

Update date

2018-05-29 01:46:21 UTC

Primary ID

FDB020390

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside

Description

(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside.

CAS Number

67151-73-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	21.5 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.19 m³·mol⁻¹	ChemAxon
Polarizability	34.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H22O9

IUPAC name

2-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

InChI Identifier

InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2

InChI Key

PUGXDKPZBZICDX-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O

Average Molecular Weight

346.3298

Monoisotopic Molecular Weight

346.126382302

Classification

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

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 52.02%; H 6.40%; O 41.58%	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	(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-2913000000-557a67f5f827c371f213	Spectrum
Predicted GC-MS	(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-2390026000-5a5be2df0e3d66e7ba13	Spectrum
Predicted GC-MS	(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside, 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	splash10-002b-0509000000-cce52f5f2316a80fc331	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-030a-1902000000-b13bc005727ef7ffdc5a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08i4-6910000000-046c1597cc6849ecb773	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-2908000000-101b8f66bfdb3798066d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01xx-6902000000-6025fabd5caa6b88d4c3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k96-9600000000-29a1715361d3af322d83	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0309000000-f04b673997dd0eb90310	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-5912000000-dadf77491a35a1e4bfe3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9600000000-50ca82b2866d284a78d4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0509000000-0b97be5d582ed3162d33	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-1911000000-779b2b21cced1f42f21a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-7900000000-0330f0d53907c6f274dd	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

HMDB40602

CRC / DFC (Dictionary of Food Compounds) ID

MSC74-E:MSC77-H

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 (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside (FDB020390)

Structure for FDB020390 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)