Showing Compound Olivin (FDB011957)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:55 UTC

Update date

2019-11-26 03:05:49 UTC

Primary ID

FDB011957

Secondary Accession Numbers

FDB011958

Chemical Information

FooDB Name

Olivin

Description

Olivin belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Olivin has been detected, but not quantified in, olives (Olea europaea). This could make olivin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Olivin.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	2.94	ALOGPS
logP	4.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.62 m³·mol⁻¹	ChemAxon
Polarizability	31.69 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

C17H16O6

IUPAC name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

InChI Identifier

InChI=1S/C17H16O6/c1-9(5-10-3-4-12(19)15(6-10)23-2)17(22)16-13(20)7-11(18)8-14(16)21/h3-8,18-21H,1-2H3/b9-5+

InChI Key

MBDHLQKZIVIDEY-WEVVVXLNSA-N

Isomeric SMILES

COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1

Average Molecular Weight

316.3053

Monoisotopic Molecular Weight

316.094688244

Classification

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone 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'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Acylphloroglucinol derivative
Methoxyphenol
Phenylpropane
Phloroglucinol derivative
Benzenetriol
Phenoxy compound
Phenol ether
Anisole
Aryl ketone
Benzoyl
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Alpha,beta-unsaturated ketone
Enone
Vinylogous acid
Acryloyl-group
Ketone
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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 64.55%; H 5.10%; O 30.35%	DFC
Melting Point	Mp 300°	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	Olivin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-0922000000-352887ea18a4910637e3	Spectrum
Predicted GC-MS	Olivin, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000l-1010090000-99e574235f350e7932f1	Spectrum
Predicted GC-MS	Olivin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Olivin, 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	splash10-014i-0529000000-2dfe6a69a4c70df67672	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gbl-0922000000-57aa8b59288638e0bc1e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0iki-1900000000-016b8f928c973310d5cf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0209000000-4a74656b7a91c8e67c01	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0911000000-a943e7a5ea47884fafd9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-1920000000-7ec8650457b46bc906ba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06rl-0911000000-d014647c0d036b222e88	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-dbec2c3502651069c557	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-4900000000-54043a4b2cb695c63688	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-a5811c0f9e3fc0f9d174	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0g05-0971000000-92695cf2f6883174ab1f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9750000000-10876de764b875e7603e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777032

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

165523

Pubchem Substance ID

Not Available

ChEBI ID

52512

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33797

CRC / DFC (Dictionary of Food Compounds) ID

HCB72-M:HCB72-M

EAFUS ID

Not Available

Dr. Duke ID

OLIVIN

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Olivin (FDB011957)

Structure for FDB011957 (Olivin)