Showing Compound 3-Hydroxychavicol 1-glucoside (FDB013431)

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

FDB013431

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Hydroxychavicol 1-glucoside

Description

3-Hydroxychavicol 1-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. 3-Hydroxychavicol 1-glucoside has been detected, but not quantified in, herbs and spices. This could make 3-hydroxychavicol 1-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Hydroxychavicol 1-glucoside.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Hydroxychavicol 1-glucoside	manual
4-(2-Propenyl)-1,2-benzenediol 1-glucoside	manual
4-(2-Propenyl)-1,2-benzenediol 1-O-b-D-glucopyranoside	manual
4-(2-Propenyl)-1,2-benzenediol 1-O-b-D-glucoside	manual
4-(2-Propenyl)-1,2-benzenediol 1-O-glucoside	manual
4-(2-Propenyl)-1,2-benzenediol glucoside	manual

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	24.4 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	0.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.45 m³·mol⁻¹	ChemAxon
Polarizability	31.17 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

C15H20O7

IUPAC name

2-[2-hydroxy-4-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

InChI Identifier

InChI=1S/C15H20O7/c1-2-3-8-4-5-10(9(17)6-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h2,4-6,11-20H,1,3,7H2

InChI Key

SUXVWSIPTXXPOZ-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(OC2=C(O)C=C(CC=C)C=C2)C(O)C(O)C1O

Average Molecular Weight

312.3151

Monoisotopic Molecular Weight

312.120902994

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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
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 57.69%; H 6.45%; O 35.86%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -108 (c, 0.18 in MeOH) (-52.6)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Hydroxychavicol 1-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0gx0-6970000000-5818839f0e1762c50b80	Spectrum
Predicted GC-MS	3-Hydroxychavicol 1-glucoside, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-1021029000-a689393938364b45a652	Spectrum
Predicted GC-MS	3-Hydroxychavicol 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	splash10-0w29-0922000000-d7211240f9d80292ebd8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1900000000-5391ecc09eb34b5b81a7	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7o-5900000000-a5fadf42476c648e701d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-1926000000-7f6d6cdd5ce4f04db4a0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1910000000-5042acd23ac7ed7f7632	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3900000000-e808db8392380400dd17	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ik9-0913000000-e26ded14058e9c016205	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w31-0931000000-fe918e8ab069adc9f8b4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05rr-5900000000-419c097b106aa938169d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0619000000-ded6a05fe379176d1e92	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06xt-2911000000-b770c64b48627434f494	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-3900000000-4c9ba7837047aca5314e	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

HMDB34861

CRC / DFC (Dictionary of Food Compounds) ID

HGZ80-F:HZX63-V

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 3-Hydroxychavicol 1-glucoside (FDB013431)

Structure for FDB013431 (3-Hydroxychavicol 1-glucoside)