ContaminantDB: Vitexin 2''-rhamnoside

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:07:14 UTC

Update Date

2016-11-09 01:21:10 UTC

Accession Number

CHEM034680

Identification

Common Name

Vitexin 2''-rhamnoside

Class

Small Molecule

Description

Vitexin 2''-rhamnoside is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Vitexin 2''-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vitexin 2''-rhamnoside can be found in oat and soy bean, which makes vitexin 2''-rhamnoside a potential biomarker for the consumption of these food products.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Vitexin rhamnoside	MeSH
Vitexin-2''-O-rhamnoside	MeSH
8-Glycosyl-apigenin-rhamnoside	MeSH

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Mass

578.519 g/mol

Monoisotopic Mass

578.164 g/mol

CAS Registry Number

64820-99-1

IUPAC Name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2C2=C3OC(=CC(=O)C3=C(O)C=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3

InChI Key

LYGPBZVKGHHTIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
Phenethylamine
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aralkylamine
Piperidine
Aryl fluoride
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Organoheterocyclic compound
Ether
Aromatic alcohol
Organofluoride
Organohalogen compound
Amine
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.82 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-0.77	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	56.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-004i-0023190000-796862dfcf4c21af0ce2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-0390000000-134fbd31cad19f47ce84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-0091000000-6b9ccef35a90975b6482	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0000190000-b428fea920672d9ab217	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-0390000000-a15ab514b78dd6261b6a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0000190000-6cd3d564ff8b2c9e569f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-003r-1018920000-2770f9f9deaf21246a33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-0091100000-75afa092c2ae676c22bc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000190000-8f9af0b4f3958f1509c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-003r-0000980000-48eaa0e05de3c34e333c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-01r6-0091560000-e2af7b2e426c585504ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-01r6-0091550000-9cb990dbbe59fb2d1b7e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-0091000000-6a556ef8e99f7fd03485	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-01r6-0091450000-801df522738531c95642	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-0490000000-df874afad6eb37bcb46d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0001910000-c48ebaf0d779a69db984	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0000290000-a88959cb424ee4ec2be9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-003r-1018920000-9aa301ce7ade3d8aa19f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02cr-0100970000-ea17dde6c25d4a80ad38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-0200910000-f3c0a7007e4680b20885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nb-2296500000-1ace7d7801def82f7070	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2110690000-f655e8fb8df77a788cf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08gl-5514930000-13570e77ba8086e4073f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-8928400000-307281dcc60eae96e09f	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259863

FooDB ID

FDB021638

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4730614

ChEBI ID

Not Available

PubChem Compound ID

5874704

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Vitexin 2''-rhamnoside (CHEM034680)

Structure for CHEM034680: Vitexin 2''-rhamnoside