Showing Compound Isovitexin 4',7-diglucoside (FDB013608)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:48 UTC

Update date

2019-11-26 03:08:42 UTC

Primary ID

FDB013608

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isovitexin 4',7-diglucoside

Description

Isovitexin 4',7-diglucoside 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. Isovitexin 4',7-diglucoside has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make isovitexin 4',7-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isovitexin 4',7-diglucoside.

CAS Number

38953-85-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	9.52 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	335.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.32 m³·mol⁻¹	ChemAxon
Polarizability	73.84 Å³	ChemAxon
Number of Rings	6	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

C33H40O20

IUPAC name

5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

InChI Identifier

InChI=1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2

InChI Key

LJHWZNFWSHGYJS-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

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
Flavonoid c-glycoside
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Polyol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
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 52.38%; H 5.33%; O 42.29%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -51 (c, 0.5 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TMS_1_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isovitexin 4',7-diglucoside, TBDMS_1_12, 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	splash10-004s-0000290400-481784bfa18eb29e75b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-0000890000-f0f991e1f6215e2c0b6b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000952000-e365fbb1d47224b5c657	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a73-0000274900-3a78cbd2a5db27506607	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fbc-1100391300-0271ba91f65eac5ce930	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bc-1000950000-84edc62546be664e41c2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000900-c5b83b88ac8210c3b951	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-0000050900-a1808f2f2367e5109cf9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000090100-58edfb52b271c0b6b5e8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-0000090400-5542f42f4fc1c87f2af3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000090100-3fb7615dd184bbdd72f2	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000090000-54e89fd530db4e77b6eb	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

HMDB35004

CRC / DFC (Dictionary of Food Compounds) ID

BFD64-C:JFO59-R

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

Show entries

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Food	Content Range	Average	Reference

Breakfast cereal	Expected but not quantified	Not Available	DFC CODES
Barley	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis

Showing 1 to 2 of 2 entries

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 Isovitexin 4',7-diglucoside (FDB013608)

Structure for FDB013608 (Isovitexin 4',7-diglucoside)