Showing Compound 6-Methyltetrahydropterin (FDB022927)

Record Information

Version

1.0

Creation date

2011-09-21 00:21:49 UTC

Update date

2015-07-21 06:57:25 UTC

Primary ID

FDB022927

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

6-Methyltetrahydropterin

Description

6-Methyltetrahydropterin belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. 6-Methyltetrahydropterin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 6-methyltetrahydropterin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Methyltetrahydropterin.

CAS Number

942-41-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-amino-5,6,7,8-tetrahydro-6-Methyl-4(1H)-pteridinone	HMDB
2-Amino-5,6,7,8-tetrahydro-6-methyl-4(1H)-pteridinone	hmdb
2-amino-6-Methyl-5,6,7,8-tetrahydro-4(3H)-pteridinone	MeSH, HMDB
6-Methyl-5,6,7,8-tetrahydrobiopterin	HMDB
6-Methyl-5,6,7,8-tetrahydropteridine	HMDB
6-methyltetrahydro-Pterin	MeSH, HMDB
6-Methyltetrahydropteridine	HMDB
6-Methyltetrahydropterin	MeSH
Tyrosine hydroxylase pteridine cofactor	HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.33 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	3.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	91.54 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.51 m³·mol⁻¹	ChemAxon
Polarizability	17.9 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

C7H11N5O

IUPAC name

2-amino-6-methyl-1,4,5,6,7,8-hexahydropteridin-4-one

InChI Identifier

InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)

InChI Key

HWOZEJJVUCALGB-UHFFFAOYSA-N

Isomeric SMILES

CC1CNC2=C(N1)C(=O)N=C(N)N2

Average Molecular Weight

181.1951

Monoisotopic Molecular Weight

181.096359999

Classification

Description

Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Secondary amine
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Biological location:

Subcellular:

Cytoplasm

Source:

Endogenous

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	Not Available
Melting Point	Not Available
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-Methyltetrahydropterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-07vi-1900000000-8103176932cf8e788269	Spectrum
Predicted GC-MS	6-Methyltetrahydropterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Methyltetrahydropterin, 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	splash10-001i-0900000000-6243e094104bb8032df9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-5d2866ca3b05ced2e5dd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-9400000000-468b05fbf78f41a9a40b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-ce37718ec74febf6e437	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-b09c9fbf72e6ce623bf9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-3fa32efe9c571a25a3dc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-c2c534e0151a06114143	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-09fb1a099ed9dbe33e44	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9600000000-a6c9d2ea8ab4efe6d902	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-60864476f675e08d1e39	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-b7b6725530eec00cd82e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c045a8c34161234eb9b0	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

3012

ChEMBL ID

CHEMBL344471

KEGG Compound ID

Not Available

Pubchem Compound ID

3124

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02249

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB