Showing Compound 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] (FDB020224)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:53 UTC

Update date

2019-11-26 03:18:38 UTC

Primary ID

FDB020224

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]

Description

5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, 5-methyleriodictyol 7-[glucosyl-(1->4)-galactoside] is considered to be a flavonoid. 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and common buckwheats (Fagopyrum esculentum). This could make 5-methyleriodictyol 7-[glucosyl-(1->4)-galactoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside].

CAS Number

114454-39-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]	manual
5-Methyleriodictyol 7-O-[b-D-glucopyranosyl-(1->4)-b-D-galactopyranoside]	manual
5-O-Methyleriodictyol 7-glucosyl-(1->4)-galactoside	HMDB

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
logP	-2	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.31 m³·mol⁻¹	ChemAxon
Polarizability	60.59 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

C28H34O16

IUPAC name

7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

InChI Identifier

InChI=1S/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3

InChI Key

CEJOKNKJINIMGF-UHFFFAOYSA-N

Isomeric SMILES

COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1)C1=CC(O)=C(O)C=C1

Average Molecular Weight

626.56

Monoisotopic Molecular Weight

626.18468504

Classification

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
5-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Anisole
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monocyclic benzene moiety
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140560 )

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 53.67%; H 5.47%; O 40.86%	DFC
Melting Point	Mp 91-93°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0aba-7745296000-d06ead046e8483aa1caa	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-4602119000-1a756064cf4f762f4146	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside], TMS_2_15, 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	splash10-0zfr-0338907000-cafe387f1dab15e734e3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0759500000-448a61fffbd4d1a4d9c2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w39-0903100000-80b3b148993e4af9195f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0h00-0436519000-bead963fe87120174eb0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2559612000-ae3a10579b13564f5f81	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3669100000-359a799f4e46b996f479	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0003009000-4c29186d122873727a2b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-0109007000-853046342345be7b33d5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uxr-0907002000-b07a2e420d0f442f68f0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufr-0008904000-962aa6eb98f83f3cc912	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009200000-dde81caeb46f1e701a7b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-0809000000-a82085057639e39b218e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24846558

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

42608066

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40470

CRC / DFC (Dictionary of Food Compounds) ID

HBX33-A:MMT43-L

EAFUS ID

Not Available

Dr. Duke ID

ERIODICTYOL-5-O-METHYL-ETHER-7-O-BETA-D-GLUCOPYRANOSYL-(1,4)-O-BETA-D-GALACTOPYRANOSIDE

BIGG ID

Not Available

KNApSAcK ID

C00008438

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] (FDB020224)

Structure for FDB020224 (5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside])