Showing Compound Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside (FDB013610)

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

FDB013610

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside

Description

Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside 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 7-(6'''-sinapoylglucoside) 4'-glucoside 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 7-(6'''-sinapoylglucoside) 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside.

CAS Number

212271-13-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
[3,4,5-Trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator
Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside	manual
Isovitexin 7-[sinapoyl-(->6)-glucoside] 4'-glucoside	manual
Isovitexin 7-O-[4-hydroxy-3,5-dimethoxy-E-cinnamoyl-(->6)-glucopyranoside] 4'-O-b-D-glucopyranoside	manual

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-2.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	380.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	224.8 m³·mol⁻¹	ChemAxon
Polarizability	93.64 Å³	ChemAxon
Number of Rings	7	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

C44H50O24

IUPAC name

[3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

InChI Identifier

InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+

InChI Key

VZEIFXYQETXOPW-FPYGCLRLSA-N

Isomeric SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O

Average Molecular Weight

962.8534

Monoisotopic Molecular Weight

962.269202528

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
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Chromone
Benzopyran
1-benzopyran
M-dimethoxybenzene
Methoxyphenol
Dimethoxybenzene
Anisole
Styrene
Phenol ether
Phenoxy compound
Methoxybenzene
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Ether
Dialkyl ether
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
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 54.89%; H 5.23%; O 39.88%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -84 (c, 0.5 in MeOH aq.)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0032-0030390527-e9be86fd87001f78bddf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-0210970211-6c8c78f1b38a0377d18b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0110930110-55848fa46ed974e95b73	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-074l-0090120316-93696dc1d38ba3a24467	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fu-1290050303-559aaed4fa5a5ed5e8f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-1170950010-5f504f052669e3bdbde6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000009-9914efa511fca9985e37	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000000009-ae4a80b66c308f690f7c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-0009005003-c29fc763ad9b2ffabbe1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-24622af02eebc8c0934b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-24622af02eebc8c0934b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-0040019006-0d92c54dc40064b133d8	2021-09-24	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

HMDB35006

CRC / DFC (Dictionary of Food Compounds) ID

BFD64-C:JFO62-N

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 Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside (FDB013610)

Structure for FDB013610 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)