Showing Compound Pterosin N (FDB017460)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:06 UTC

Update date

2019-11-26 03:14:54 UTC

Primary ID

FDB017460

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pterosin N

Description

Pterosin N belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Pterosin N has been detected, but not quantified in, green vegetables and root vegetables. This could make pterosin N a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pterosin N.

CAS Number

54797-11-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2,3-dihydro-2-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one, 9ci	HMDB
2,3-Dihydro-2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one, 9CI	db_source
2-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone	HMDB

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.33 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.95	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.58 m³·mol⁻¹	ChemAxon
Polarizability	26.27 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

C14H18O3

IUPAC name

2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

InChI Identifier

InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3

InChI Key

FQLXILLXEWJGFO-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO

Average Molecular Weight

234.2909

Monoisotopic Molecular Weight

234.125594442

Classification

Description

Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanone
Aryl alkyl ketone
Aryl ketone
Acyloin
Tertiary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 71.77%; H 7.74%; O 20.49%	DFC
Melting Point	Mp 165-167°	DFC
Optical Rotation	[a]D -18.8 (MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Pterosin N, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-0950000000-9fb2720bba124d4328fc	Spectrum
Predicted GC-MS	Pterosin N, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01w0-9168000000-4996811b976948b14036	Spectrum
Predicted GC-MS	Pterosin N, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Pterosin N, 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	splash10-014r-0190000000-c5fe7f222aeec0fe8b29	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0970000000-a85315269b8e61299604	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1920000000-47c1ea5e21f425e1aafd	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-95ae467596c2c494b4ae	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uyi-0190000000-d473339108f022a1fbd9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap1-1920000000-8dbaca53ee7214866899	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0190000000-c5916d6cb78890167b9c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0930000000-a491af29903bef724903	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-1910000000-35dd2225de67c0a99c92	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0190000000-60a434c8c0f2703c9b4a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uyr-0490000000-a223a8f189278c2766ec	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0910000000-ec964afaae754cf44ec8	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

131085

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

148710

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38218

CRC / DFC (Dictionary of Food Compounds) ID

KXS35-I:KXS35-I

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00021509

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 Pterosin N (FDB017460)

Structure for FDB017460 (Pterosin N)