Showing Compound Myrigalone G (FDB021059)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:26 UTC

Update date

2019-11-26 03:19:49 UTC

Primary ID

FDB021059

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Myrigalone G

Description

Myrigalone G belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, myrigalone g is considered to be a flavonoid. Myrigalone G has been detected, but not quantified in, herbs and spices. This could make myrigalone g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrigalone G.

CAS Number

83247-38-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.29	ALOGPS
logP	4.86	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.25 m³·mol⁻¹	ChemAxon
Polarizability	30.84 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

C17H18O4

IUPAC name

1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one

InChI Identifier

InChI=1S/C17H18O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3

InChI Key

BMBFYUFAFGLKJJ-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

Average Molecular Weight

286.3224

Monoisotopic Molecular Weight

286.120509064

Classification

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Methoxyphenol
Phenylketone
Phenoxy compound
Anisole
Benzoyl
O-cresol
Methoxybenzene
P-cresol
Aryl alkyl ketone
Aryl ketone
Phenol ether
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120493 )

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 71.31%; H 6.34%; O 22.35%	DFC
Melting Point	Mp 169-171° (synthetic)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Myrigalone G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-5920000000-30923d9b0dbba166fa08	Spectrum
Predicted GC-MS	Myrigalone G, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-5915600000-245c539c3fb008930385	Spectrum
Predicted GC-MS	Myrigalone 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	splash10-000i-0290000000-d4f207a1a2f092dcc18d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1920000000-2a481799c9f012b15b27	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0r03-2900000000-b215ea6ca2c64d5c8708	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-8c8bf3c0489e193fee29	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-0940000000-16a7abbff4564a62816a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kn-4910000000-4d2328dfd4d55ad1dd0b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0290000000-a3214ae15f9b7e584f67	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-0930000000-362ff849b4483866e8d4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002r-4920000000-c60512708b0a94eccde7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1590000000-64513917e64ed1e57a52	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-2910000000-f157734efe6a304b81e3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-4d83a3259702400b192a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8123414

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

9947802

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41168

CRC / DFC (Dictionary of Food Compounds) ID

KXH36-G:NKG17-Q

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00008118

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

No data available in table

Showing 0 to 0 of 0 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 Myrigalone G (FDB021059)

Structure for FDB021059 (Myrigalone G)