ChemFOnt: Showing chemical card for Se-Adenosylselenomethionine (CFc000006758)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:52:50 UTC

Chemfont ID

CFc000006758

Molecule Identification

Common Name

Se-Adenosylselenomethionine

Definition

Se-Adenosylselenomethionine is an intermediate in Selenoamino acid metabolism. Se-Adenosylselenomethionine is converted from Selenomethionine via the enzyme S-adenosylmethionine synthetase (EC 2.5.1.6). It is then. converted to Se-Adenosylselenohomocysteine via the enzyme Transferases (EC 2.1.1.-).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₃N₆O₅Se

Average Molecular Weight

446.34

Monoisotopic Molecular Weight

447.089514704

IUPAC Name

(3-amino-3-carboxypropyl)({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylselanium

Traditional Name

se-adenosylselenomethionine

CAS Registry Number

None

SMILES

C[Se+](CCC(N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1

InChI Key

GGJFWMOVUFBSIN-YDBXVIPQSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
6-aminopurine
Alpha-amino acid
Alpha-amino acid or derivatives
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Monosaccharide
Pyrimidine
Imidolactam
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Azole
Secondary alcohol
1,2-diol
Amino acid or derivatives
Amino acid
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Selenoether
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organoselenium compound
Organooxygen compound
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0011118)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Selenoamino Acid Metabolism (PathBank: SMP0063587)
Selenoamino Acid Metabolism (HMDB: HMDB0011118)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.79 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.59 m³·mol⁻¹	ChemAxon
Polarizability	39.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0011118

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027900

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24892761

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Se-Adenosylselenomethionine (CFc000006758)

MOL for CFc000006758 (Se-Adenosylselenomethionine)

3D MOL for CFc000006758 (Se-Adenosylselenomethionine)

3D SDF for CFc000006758 (Se-Adenosylselenomethionine)

3D-SDF for CFc000006758 (Se-Adenosylselenomethionine)

PDB for CFc000006758 (Se-Adenosylselenomethionine)

3D PDB for CFc000006758 (Se-Adenosylselenomethionine)

SMILES for CFc000006758 (Se-Adenosylselenomethionine)

INCHI for CFc000006758 (Se-Adenosylselenomethionine)

Structure for CFc000006758 (Se-Adenosylselenomethionine)

3D Structure for CFc000006758 (Se-Adenosylselenomethionine)