Showing Compound Pterosin E (FDB015521)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:53 UTC

Update date

2019-11-26 03:11:45 UTC

Primary ID

FDB015521

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pterosin E

Description

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

CAS Number

52528-78-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2,3-dihydro-2,4,6-Trimethyl-3-oxo-1H-indene-5-acetic acid, 9ci	HMDB
2,3-Dihydro-2,4,6-trimethyl-3-oxo-1H-indene-5-acetic acid, 9CI	db_source
2,4,6-Trimethyl-3-oxo-5-indanacetic acid, 8ci	HMDB
2,4,6-Trimethyl-3-oxo-5-indanacetic acid, 8CI	db_source
2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetate	Generator
BH4	HMDB
Pterosin E	db_source

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	2.35	ALOGPS
logP	3.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.69 m³·mol⁻¹	ChemAxon
Polarizability	25.24 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

C14H16O3

IUPAC name

2-(2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid

InChI Identifier

InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)

InChI Key

UYEZJDNVWNIIKS-UHFFFAOYSA-N

Isomeric SMILES

CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2

Average Molecular Weight

232.275

Monoisotopic Molecular Weight

232.109944378

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
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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 72.39%; H 6.94%; O 20.66%	DFC
Melting Point	Mp 160-162°	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	Pterosin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kr-0950000000-46d57da9c9e147da90c0	Spectrum
Predicted GC-MS	Pterosin E, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-8950000000-2e9c67efa8f9c2b16980	Spectrum
Predicted GC-MS	Pterosin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Pterosin 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	splash10-014i-0490000000-b5f910479b8769f00b2f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00li-0920000000-69173c098313bed1c6f8	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-1900000000-fcd614cd5631154a93e7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0490000000-40c3d74022ee3562dd43	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q0-1690000000-23e4e33839e5705a9956	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9830000000-eb58f8df7d885db78677	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-008i-0970000000-7142b3ff7385b9736a66	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-0910000000-e7d049c9fa7eb09d9ec3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00o0-0900000000-9d5fb5e523263b4739de	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0190000000-597a07e499d837a7587a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01x9-3790000000-1885e93c6934251de48d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00us-0910000000-46f9da962c809e700e43	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4478768

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5320784

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36605

CRC / DFC (Dictionary of Food Compounds) ID

JTL40-K:KCZ06-S

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

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 Pterosin E (FDB015521)

Structure for FDB015521 (Pterosin E)