Showing Compound Myrigalon B (FDB016257)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:20 UTC

Update date

2019-11-26 03:12:57 UTC

Primary ID

FDB016257

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Myrigalon B

Description

Myrigalon B 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, myrigalon b is considered to be a flavonoid. Myrigalon B has been detected, but not quantified in, herbs and spices. This could make myrigalon b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrigalon B.

CAS Number

34328-55-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	3.3	ALOGPS
logP	5.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.74	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	86.29 m³·mol⁻¹	ChemAxon
Polarizability	32.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H20O4

IUPAC name

1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one

InChI Identifier

InChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3

InChI Key

SGSWJLOWQDDBPP-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C

Average Molecular Weight

300.349

Monoisotopic Molecular Weight

300.136159128

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
Xylenol
Phenoxy compound
Benzoyl
O-cresol
P-cresol
Phenol ether
Xylene
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
M-xylene
Anisole
Resorcinol
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120490 )

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 71.98%; H 6.71%; O 21.31%	DFC
Melting Point	Mp 121° (116-117°)	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	Myrigalon B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052e-5930000000-6249ecf03b7553738cc6	Spectrum
Predicted GC-MS	Myrigalon B, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-005c-9818600000-9e7cadea6474b4b55a8c	Spectrum
Predicted GC-MS	Myrigalon B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Myrigalon B, 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	splash10-0udi-0339000000-bb0de8c93fd4f100d5b9	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-2921000000-1eb7bb753e7149fbc512	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-2900000000-7c1a1a66c01e8e1dad77	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0290000000-b11630d0fa1eeaec07e6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gc1-0940000000-94a8623bf1f3cb87790d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-6910000000-df076405ecc85bbd26ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-777c6adb89098858834e	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1950000000-5924c1cad1e80b76edaa	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9640000000-dfe528ce98dd06959c39	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0319000000-6c405f77a92da18de79f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fr5-1902000000-e2abe8c88a5b058828d4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aov-2910000000-da9a9a8c094051cd4dd2	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8261706

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10086169

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37246

CRC / DFC (Dictionary of Food Compounds) ID

KPP28-P:KPP29-Q

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00007997

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 Myrigalon B (FDB016257)

Structure for FDB016257 (Myrigalon B)