ChemFOnt: Showing chemical card for Stizolamine (CFc000281804)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:33 UTC

Chemfont ID

CFc000281804

Molecule Identification

Common Name

Stizolamine

Definition

Stizolamine is a member of the class of compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Stizolamine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Stizolamine can be found in broad bean and peanut, which makes stizolamine a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₁N₅O₂

Average Molecular Weight

197.1945

Monoisotopic Molecular Weight

197.091274621

IUPAC Name

1-[5-(hydroxymethyl)-4-methyl-3-oxo-3,4-dihydropyrazin-2-yl]guanidine

Traditional Name

1-[5-(hydroxymethyl)-4-methyl-3-oxopyrazin-2-yl]guanidine

CAS Registry Number

None

SMILES

CN1C(CO)=CN=C(NC(N)=N)C1=O

InChI Identifier

InChI=1S/C7H11N5O2/c1-12-4(3-13)2-10-5(6(12)14)11-7(8)9/h2,13H,3H2,1H3,(H4,8,9,10,11)

InChI Key

XZOSNHNAQRVGSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Heteroaromatic compound
Guanidine
Lactam
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic alcohol
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302288)

Food

Nut

Peanut (FooDB: FOOD00016)

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	114.8 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.44 m³·mol⁻¹	ChemAxon
Polarizability	19 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

External Links

HMDB ID

HMDB0302288

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004050

KNApSAcK ID

Not Available

Chemspider ID

10493332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21780519

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Stizolamine (CFc000281804)

MOL for CFc000281804 (Stizolamine)

3D MOL for CFc000281804 (Stizolamine)

3D SDF for CFc000281804 (Stizolamine)

3D-SDF for CFc000281804 (Stizolamine)

PDB for CFc000281804 (Stizolamine)

3D PDB for CFc000281804 (Stizolamine)

SMILES for CFc000281804 (Stizolamine)

INCHI for CFc000281804 (Stizolamine)

Structure for CFc000281804 (Stizolamine)

3D Structure for CFc000281804 (Stizolamine)