Showing Compound 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone (FDB029856)

Record Information

Version

1.0

Creation date

2012-01-13 17:26:09 UTC

Update date

2015-07-21 07:01:31 UTC

Primary ID

FDB029856

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone

Description

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	1.51 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.62	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.31 m³·mol⁻¹	ChemAxon
Polarizability	20.8 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

C11H12O4

IUPAC name

5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

InChI Identifier

InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2

InChI Key

WAKFBGOXOFLZLZ-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC(CC2CCC(=O)O2)=CC(O)=C1

Average Molecular Weight

208.2106

Monoisotopic Molecular Weight

208.073558872

Classification

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Foods

Cocoa and cocoa products

Nuts and legumes:

Nuts

Fruits and vegetables:

Fruits:

Berries

Pomes:

Apple

Red wine

Infusions:

Tea products

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0h53-4900000000-3ddda34191b5a135743e	Spectrum
Predicted GC-MS	5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0103-6092000000-f535080113881736c8ab	Spectrum
Predicted GC-MS	5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone, 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	splash10-0a4i-0590000000-311147831b464028ad76	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053b-1920000000-2fb5528bf99be654c970	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ds-8900000000-df4ea05dc0edde19aabb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0390000000-a9acbc7be2bb4772de08	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0970000000-5527cc37f37d2b0cc4db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-4900000000-bb42c3736f03e951ab7f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-0980000000-16824010cb7b83ea0982	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0540-9810000000-895b89b91627db6abc6a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-007c-4900000000-3d6fbf843fbdda2cd07a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-4940000000-34418108eeafdfd8ddc1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gi-8900000000-91a8e3c0cab4f4706cb0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-7900000000-e1530ea49020d41c2da6	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

52920453

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41692

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

985

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 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone (FDB029856)

Structure for FDB029856 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)