ChemFOnt: Showing chemical card for 3-Oxohexacosanoyl-CoA (CFc000042783)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:28 UTC

Chemfont ID

CFc000042783

Molecule Identification

Common Name

3-Oxohexacosanoyl-CoA

Definition

3-Oxohexacosanoyl-CoA is also known as 3-Ketocerotoyl-CoA(4-) or 3-Ketohexacosanoyl-coenzyme A(4-). 3-Oxohexacosanoyl-CoA is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Ketocerotoyl-CoA(4-)	HMDB
3-Ketohexacosanoyl-CoA(4-)	HMDB
3-Ketohexacosanoyl-coenzyme A(4-)	HMDB
3-Oxocerotoyl-CoA(4-)	HMDB
3-Oxohexacosanoyl-coenzyme A(4-)	HMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohexacosanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid	HMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohexacosanoylsulphanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate	HMDB
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohexacosanoylsulphanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid	HMDB

Chemical Formula

C₄₇H₈₄N₇O₁₈P₃S

Average Molecular Weight

1160.2

Monoisotopic Molecular Weight

1159.480641061

IUPAC Name

4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)

InChI Key

VOMUIFOBQMYJPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very-long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 22 carbon atoms or more.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very-long-chain 3-oxoacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
1,3-dicarbonyl compound
Pyrimidine
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Oxolane
Thiocarboxylic acid ester
Amino acid or derivatives
Secondary alcohol
Ketone
Carbothioic s-ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Primary amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062371)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Biosynthesis of Unsaturated Fatty Acids (PathBank: SMP0002324)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	4.7	ALOGPS
logP	6.01	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	284.39 m³·mol⁻¹	ChemAxon
Polarizability	121.8 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

HMDB0062371

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

74441046

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Oxohexacosanoyl-CoA (CFc000042783)

MOL for CFc000042783 (3-Oxohexacosanoyl-CoA)

3D MOL for CFc000042783 (3-Oxohexacosanoyl-CoA)

3D SDF for CFc000042783 (3-Oxohexacosanoyl-CoA)

3D-SDF for CFc000042783 (3-Oxohexacosanoyl-CoA)

PDB for CFc000042783 (3-Oxohexacosanoyl-CoA)

3D PDB for CFc000042783 (3-Oxohexacosanoyl-CoA)

SMILES for CFc000042783 (3-Oxohexacosanoyl-CoA)

INCHI for CFc000042783 (3-Oxohexacosanoyl-CoA)

Structure for CFc000042783 (3-Oxohexacosanoyl-CoA)

3D Structure for CFc000042783 (3-Oxohexacosanoyl-CoA)