Showing Compound Verimol G (FDB015368)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:48 UTC

Update date

2019-11-26 03:11:31 UTC

Primary ID

FDB015368

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Verimol G

Description

Verimol G belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Verimol G has been detected, but not quantified in, fruits. This could make verimol g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol G.

CAS Number

212516-40-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.075 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.83	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.93 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H26O5

IUPAC name

2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol

InChI Identifier

InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3

InChI Key

TXTILWZRXPOUKA-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C1

Average Molecular Weight

346.4174

Monoisotopic Molecular Weight

346.178023942

Classification

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Benzylether
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

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 69.34%; H 7.56%; O 23.09%	DFC
Melting Point	Not Available
Optical Rotation	[a]D +1.6 (c, 1.67 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Verimol G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-2911000000-bdc7763cfd5d4a01e71a	Spectrum
Predicted GC-MS	Verimol G, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-1290100000-61befcbdff035ae8166e	Spectrum
Predicted GC-MS	Verimol G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Verimol G, non-derivatized, 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	splash10-002b-0209000000-1766535aa0d3b66f725e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0914000000-43869ee4ab143730ab4e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-85b17c8e37726db927f9	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0209000000-ee93c667f5ddc4b70391	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-0924000000-e62b8ca5c0e2bd578d28	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-1900000000-e158592387b7e9399f07	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0902000000-a794533971981d8af29d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-1900000000-7e5e24ae5bb976b1e2f3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-1900000000-a48fc389b749989b6bd2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0209000000-12e3b6c5bc3da8098c7c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p6-1910000000-7031db353b63a41a4453	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-2900000000-8dc07ac9541cc6fcfa49	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

22370446

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

45360337

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36474

CRC / DFC (Dictionary of Food Compounds) ID

KBC52-L:KBC52-L

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 Verimol G (FDB015368)

Structure for FDB015368 (Verimol G)