Showing Compound 2-Amino-4-hydroxy-6-pteridinecarboxylic acid (FDB011137)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:29 UTC

Update date

2019-11-26 03:04:36 UTC

Primary ID

FDB011137

Secondary Accession Numbers

FDB005543

Chemical Information

FooDB Name

2-Amino-4-hydroxy-6-pteridinecarboxylic acid

Description

2-Amino-4-hydroxy-6-pteridinecarboxylic acid belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively. 2-Amino-4-hydroxy-6-pteridinecarboxylic acid has been detected, but not quantified in, fishes and pulses. This could make 2-amino-4-hydroxy-6-pteridinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Amino-4-hydroxy-6-pteridinecarboxylic acid.

CAS Number

948-60-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-amino-1,4-dihydro-4-oxo-6-Pteridinecarboxylic acid	HMDB
2-Amino-1,4-dihydro-4-oxo-6-pteridinecarboxylic acid	db_source
2-amino-1,4-dihydro-4-Oxopteridine-6-carboxylic acid	HMDB
2-Amino-1,4-dihydro-4-oxopteridine-6-carboxylic acid	biospider
2-amino-4(3H)-Pteridinone-6-carboxylic acid	HMDB
2-Amino-4(3H)-pteridinone-6-carboxylic acid	db_source
2-Amino-4-hydroxy-6-pteridinecarboxylate	Generator
2-amino-4-Hydroxypteridine-6-carboxylic acid	HMDB
2-Amino-4-hydroxypteridine-6-carboxylic acid	biospider
2-amino-4-Hydroxypteridine-6-carboxylicacid	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.45 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.91	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.56 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.7 m³·mol⁻¹	ChemAxon
Polarizability	17.78 Å³	ChemAxon
Number of Rings	2	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

C7H5N5O3

IUPAC name

2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid

InChI Identifier

InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

InChI Key

QABAUCFGPWONOG-UHFFFAOYSA-N

Isomeric SMILES

NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O

Average Molecular Weight

207.1463

Monoisotopic Molecular Weight

207.039239051

Classification

Description

Belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterin carboxylates

Alternative Parents

Substituents

Pterin-6-carboxylate
Pyrazine carboxylic acid
Pyrazine carboxylic acid or derivatives
Hydroxypyrimidine
Pyrimidine
Pyrazine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Urine

Source:

Food

Biological:

Plant:

Fabaceae

Animal

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 40.59%; H 2.43%; N 33.81%; O 23.17%	DFC
Melting Point	Mp 360°	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	6-Carboxypterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-3920000000-3d76f8b1533d1ce1c488	Spectrum
Predicted GC-MS	6-Carboxypterin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9680000000-8da2aac44785ee38b58d	Spectrum
Predicted GC-MS	6-Carboxypterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Carboxypterin, 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	splash10-0a4l-0980000000-b3f5864ba11d3311461a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r6-0920000000-e3fa4c4cac02e924df9a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dm-1900000000-fd438b3ccb48b7d6a3ca	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0590000000-24af2fda53c2bbf01add	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08g0-1930000000-3e2f8348c2ca92ce8d2f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9600000000-968da7fac93560009529	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-99937f8026369fb0e183	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0910000000-4b273b17654da5dfc29b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-7950000000-9cdfb1ff9c53dbb1feb3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-81d7d4c124979da045f9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0910000000-ec91dfa8dbc360f55773	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ls-9710000000-b1367905315aee6f1e37	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

63542

ChEMBL ID

CHEMBL566727

KEGG Compound ID

Not Available

Pubchem Compound ID

70361

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33136

CRC / DFC (Dictionary of Food Compounds) ID

FZW68-Z:FZW68-Z

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

No data available in table

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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 2-Amino-4-hydroxy-6-pteridinecarboxylic acid (FDB011137)

Structure for FDB011137 (2-Amino-4-hydroxy-6-pteridinecarboxylic acid)