Showing Compound Tetramethylquercetin 3-rutinoside (FDB018890)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:00 UTC

Update date

2019-11-26 03:16:51 UTC

Primary ID

FDB018890

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tetramethylquercetin 3-rutinoside

Description

Tetramethylquercetin 3-rutinoside belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Tetramethylquercetin 3-rutinoside has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and tartary buckwheats (Fagopyrum tataricum). This could make tetramethylquercetin 3-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tetramethylquercetin 3-rutinoside.

CAS Number

58528-03-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3',4',5,7-Tetramethoxy-4-hydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]	manual
3',4',5,7-Tetramethylquercetin 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]	manual
3',4',5,7-Tetramethylquercetin 3-rutinoside	manual
4-Ethoxy-1-(1-naphthyl)-2-imidazolidinone	HMDB
4-Ethoxy-3-(1-naphthyl)-2-imidazolidone	HMDB
Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside	HMDB
Tetramethylquercetin 3-rutinoside	manual

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	0.67	ALOGPS
logP	-0.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	158.07 m³·mol⁻¹	ChemAxon
Polarizability	65.71 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C31H38O16

IUPAC name

2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

InChI Identifier

InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3

InChI Key

MEJNXDYVXPUWEN-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1

Average Molecular Weight

666.6238

Monoisotopic Molecular Weight

666.215985168

Classification

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Hydroxy acid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Poaceae

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 55.85%; H 5.75%; O 38.40%	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	Tetramethylquercetin 3-rutinoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052b-7431109000-0c7ae4430bc02aaba5d5	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetramethylquercetin 3-rutinoside, TMS_3_3, 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	splash10-0a4i-0109018000-1a68f3f72ebd27b56da1	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0109010000-bf61a3ad5dc5acb21459	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-1309000000-716fecdcd2240b6000eb	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-3417039000-5b1f5d0c30550f7c6599	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-2409003000-5d9800cc98a5e345df09	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-2219000000-f4255eff8d4e07938671	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-dd79586c7584fb583f63	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-0005009000-cd70281be14bd12c0ac3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009000000-79ce9ae482aaac869468	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009002000-cc544dabe9e7486dbac5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0b90-0009009000-ed3aac61b94d065def9b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0009000000-870cc16b7d4d26972974	2021-09-23	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

HMDB39337

CRC / DFC (Dictionary of Food Compounds) ID

HBR39-C:LNB39-Y

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00005625

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

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Tetramethylquercetin 3-rutinoside (FDB018890)

Structure for FDB018890 (Tetramethylquercetin 3-rutinoside)