Showing Compound Albanin E (FDB018325)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:38 UTC

Update date

2019-11-26 03:16:01 UTC

Primary ID

FDB018325

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Albanin E

Description

Albanin E belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, albanin e is considered to be a flavonoid. Albanin E has been detected, but not quantified in, fruits. This could make albanin e a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Albanin E.

CAS Number

134955-27-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
2-(2,4-Dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
2-(2,4-Dihydroxyphenyl)-6-(3,7-dimethyl-2,6-octadienyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI	db_source
6-Geranyl-2',4',5,7-tetrahydroxyflavone	HMDB
6-Geranylnorartocarpetin	HMDB

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	4.88	ALOGPS
logP	5.79	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.94 m³·mol⁻¹	ChemAxon
Polarizability	46.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C25H26O6

IUPAC name

2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4H-chromen-4-one

InChI Identifier

InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+

InChI Key

CNACUOPDTBOMCZ-VIZOYTHASA-N

Isomeric SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O

Average Molecular Weight

422.4703

Monoisotopic Molecular Weight

422.172938564

Classification

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

6-prenylated flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Monoterpenoid
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110894 )

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

Show entries

Search:

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 71.07%; H 6.20%; O 22.72%	DFC
Melting Point	Mp 174-177°	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	Albanin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ap0-9528400000-df054829fab235f81805	Spectrum
Predicted GC-MS	Albanin E, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-4100059000-4cf9607363ca71c25b5f	Spectrum
Predicted GC-MS	Albanin E, 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	splash10-00di-0203900000-8abd88763d09ba554e3d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-6946400000-a2df77a7846e2963e8ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9330100000-0bff9369fbcce717319e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-95cc7dccfbcfd95b7a51	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0022900000-60720093f6129d2363d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-2985200000-2e3b91661a3c3fa46b59	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-9a76091e85d6c52ac33b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-9a76091e85d6c52ac33b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-0491600000-edbe76f67b3244c44b57	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-992577a540f8cfc09aec	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-b3fa0312520663d4b6fd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0791200000-36657ae5784be374bd42	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10211473

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

21591197

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38879

CRC / DFC (Dictionary of Food Compounds) ID

LJP46-O:LJP46-O

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00004027

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

Show entries

Search:

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 Albanin E (FDB018325)

Structure for FDB018325 (Albanin E)