Showing Compound Vitexin 7-glucoside 2''-p-coumarate (FDB016537)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:29 UTC

Update date

2019-11-26 03:13:25 UTC

Primary ID

FDB016537

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Vitexin 7-glucoside 2''-p-coumarate

Description

Vitexin 7-O-glucoside 2''-p-coumarate 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. Vitexin 7-O-glucoside 2''-p-coumarate has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make vitexin 7-O-glucoside 2''-p-coumarate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vitexin 7-O-glucoside 2''-p-coumarate.

CAS Number

93446-17-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator
Vitexin 7-glucoside 2''-p-coumarate	manual
Vitexin 7-glucoside 2''-p-coumaric acid	Generator
Vitexin 7-O-glucoside 2''-p-coumarate	biospider
Vitexin 7-O-glucoside 2''-p-coumaric acid	Generator

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.41	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.73 m³·mol⁻¹	ChemAxon
Polarizability	71.6 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

C36H36O17

IUPAC name

4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

InChI Identifier

InChI=1S/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+

InChI Key

PXNSTKATGVBLJY-XCVCLJGOSA-N

Isomeric SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

Average Molecular Weight

740.6608

Monoisotopic Molecular Weight

740.195249726

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
Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Pyranone
Oxane
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Acetal
Dialkyl ether
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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 58.38%; H 4.90%; O 36.72%	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	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vitexin 7-glucoside 2''-p-coumarate, 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	splash10-0204-0400190600-ee65845d806ffab66f50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03gj-0600490100-6a1df0168000d207a8f3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pk-1570961000-5ac9ae4aea88c8ef301b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0400262900-0c9e68364898b5147e91	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08or-2900470200-08c0b13c87e20a11d594	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1900620000-ca5bc0c92d66fe06566f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0000090400-919c6895b0c944bc9a62	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000090100-ea552a5c9a3ca3ad78d6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000090000-30399ef8b3026e8c4325	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-0bd4294326b2f0d8d1c5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-0000050900-90f42cdb4319aa0fce29	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000090100-8b7cae5a1b7afa2b10de	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

HMDB37472

CRC / DFC (Dictionary of Food Compounds) ID

CMC90-K:KRM08-I

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00006325

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 Vitexin 7-glucoside 2''-p-coumarate (FDB016537)

Structure for FDB016537 (Vitexin 7-glucoside 2''-p-coumarate)