Showing Compound Tricholomic acid (FDB002274)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:18 UTC

Update date

2019-11-26 02:57:15 UTC

Primary ID

FDB002274

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tricholomic acid

Description

Tricholomic acid, also known as tricholomate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Tricholomic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make tricholomic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tricholomic acid.

CAS Number

2644-49-7

Structure

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

Synonyms

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Synonym	Source
(2S)-amino[(5S)-3-Oxoisoxazolidin-5-yl]acetic acid	HMDB
(2S)-amino[(5S)-3-oxoisoxazolidin-5-yl]acetic acid	biospider
2-(3-oxo-5-Isoxazolidinyl)glycine	HMDB
2-(3-Oxo-5-isoxazolidinyl)glycine	db_source
2-Amino-2-(3-hydroxy-4,5-dihydro-1,2-oxazol-5-yl)acetate	Generator
a-amino-3-oxo-5-Isoxazolidineacetic acid, 9ci	HMDB
a-Amino-3-oxo-5-isoxazolidineacetic acid, 9CI	db_source
alpha-Amino-3-oxo-5-isoxazolidineacetic acid	MeSH
alpha-Amino-3-oxo-5-isoxazolidineacetic acid, (r,s)-isomer	MeSH
alpha-Cycloglutamate	MeSH, HMDB

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	272 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4	ChemAxon
logS	0.23	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.65 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.3 m³·mol⁻¹	ChemAxon
Polarizability	13.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H8N2O4

IUPAC name

2-amino-2-(3-oxo-1,2-oxazolidin-5-yl)acetic acid

InChI Identifier

InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)

InChI Key

NTHMUJMQOXQYBR-UHFFFAOYSA-N

Isomeric SMILES

NC(C1CC(=O)NO1)C(O)=O

Average Molecular Weight

160.128

Monoisotopic Molecular Weight

160.048406754

Classification

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Oxazolidinone
Isoxazolidine
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Primary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Amine
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

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 37.50%; H 5.04%; N 17.49%; O 39.97%	DFC
Melting Point	Mp 207° dec.	DFC
Optical Rotation	[a]20D +80 (c, 0.20 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Tricholomic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-2ae3d33bd3ac15132534	Spectrum
Predicted GC-MS	Tricholomic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-5900000000-ca909240062aa058b343	Spectrum
Predicted GC-MS	Tricholomic acid, 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	splash10-01ox-3900000000-2fdbdc09190e2cf9c5a5	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-5900000000-3d0d338cd1012094f63e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9000000000-bce89ee41b291071c29a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3900000000-fbf04f7cc4552e29f616	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-9300000000-965212c5cb22527a1b2e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e83ae7ca4d6a8acf12aa	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-2900000000-44c6b3bf8d78352efcec	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9100000000-a1365ee6fa433766a246	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0016-9000000000-2f765aae3dc736509ad5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2900000000-24fa730ca065fbdf614b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-9800000000-6e5f27be11e012f95838	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aba-9000000000-678251846addb4cd4cb6	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

9690

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30412

CRC / DFC (Dictionary of Food Compounds) ID

CJC98-X:CJC98-X

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00001395

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

Common mushroom	Expected but not quantified	Not Available	DFC CODES
Oyster mushroom	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 2 of 2 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 Tricholomic acid (FDB002274)

Structure for FDB002274 (Tricholomic acid)