ChemFOnt: Showing chemical card for beta-ketovaleryl-CoA (CFc000284057)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:53 UTC

Chemfont ID

CFc000284057

Molecule Identification

Common Name

beta-ketovaleryl-CoA

Definition

beta-ketovaleryl-coa is a member of the class of compounds known as 3-oxo-acyl coas. 3-oxo-acyl coas are organic compounds containing a 3-oxo acylated coenzyme A derivative. beta-ketovaleryl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). beta-ketovaleryl-coa can be found in a number of food items such as gooseberry, olive, cucurbita (gourd), and red raspberry, which makes beta-ketovaleryl-coa a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxopentanoyl)sulfanyl]ethyl}carboximidato)ethyl]butanecarboximidic acid	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxopentanoyl)sulphanyl]ethyl}carboximidato)ethyl]butanecarboximidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxopentanoyl)sulphanyl]ethyl}carboximidato)ethyl]butanecarboximidic acid	Generator

Chemical Formula

C₂₆H₃₈N₇O₁₈P₃S

Average Molecular Weight

861.6

Monoisotopic Molecular Weight

861.122883899

IUPAC Name

3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C26H42N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4

InChI Key

WIOQNWTZBOQTEU-UHFFFAOYSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Alkyl phosphate
N-acyl-amine
1,3-dicarbonyl compound
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Monosaccharide
Imidolactam
Phosphoric acid ester
Fatty amide
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Carboxamide group
Ketone
Carbothioic s-ester
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a 3-oxoacyl-CoA (CPD-13534 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.35 g/L	ALOGPS
logP	0.05	ALOGPS
logP	-5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	392.02 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	182.24 m³·mol⁻¹	ChemAxon
Polarizability	76.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0304541

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031295

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

54758671

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-ketovaleryl-CoA (CFc000284057)

MOL for CFc000284057 (beta-ketovaleryl-CoA)

3D MOL for CFc000284057 (beta-ketovaleryl-CoA)

3D SDF for CFc000284057 (beta-ketovaleryl-CoA)

3D-SDF for CFc000284057 (beta-ketovaleryl-CoA)

PDB for CFc000284057 (beta-ketovaleryl-CoA)

3D PDB for CFc000284057 (beta-ketovaleryl-CoA)

SMILES for CFc000284057 (beta-ketovaleryl-CoA)

INCHI for CFc000284057 (beta-ketovaleryl-CoA)

Structure for CFc000284057 (beta-ketovaleryl-CoA)

3D Structure for CFc000284057 (beta-ketovaleryl-CoA)