ChemFOnt: Showing chemical card for 3-Oxoeicosanoyl-CoA (CFc000042781)

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

CFc000042781

Molecule Identification

Common Name

3-Oxoeicosanoyl-CoA

Definition

3-Oxoeicosanoyl-CoA is classified as a member of the Long-chain 3-oxoacyl CoAs. Long-chain 3-oxoacyl CoAs are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 3-Oxoeicosanoyl-CoA is considered to be practically insoluble (in water) and acidic. 3-Oxoeicosanoyl-CoA is a fatty ester lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-4-({[({[(2R,5R)-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-oxoicosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,5R)-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-oxoicosanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,5R)-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-oxoicosanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₄₁H₇₂N₇O₁₈P₃S

Average Molecular Weight

1076.04

Monoisotopic Molecular Weight

1075.386740674

IUPAC Name

(2R)-4-({[({[(2R,5R)-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-oxoicosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,5R)-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-oxoicosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34?,35?,36+,40-/m1/s1

InChI Key

FYBVHNZJDVUVLJ-QJFNQLKMSA-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: HMDB0062369)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.34	ChemAxon
logS	-3.4	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	38	ChemAxon
Refractivity	256.79 m³·mol⁻¹	ChemAxon
Polarizability	108.04 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

HMDB0062369

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

70698755

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Oxoeicosanoyl-CoA (CFc000042781)

MOL for CFc000042781 (3-Oxoeicosanoyl-CoA)

3D MOL for CFc000042781 (3-Oxoeicosanoyl-CoA)

3D SDF for CFc000042781 (3-Oxoeicosanoyl-CoA)

3D-SDF for CFc000042781 (3-Oxoeicosanoyl-CoA)

PDB for CFc000042781 (3-Oxoeicosanoyl-CoA)

3D PDB for CFc000042781 (3-Oxoeicosanoyl-CoA)

SMILES for CFc000042781 (3-Oxoeicosanoyl-CoA)

INCHI for CFc000042781 (3-Oxoeicosanoyl-CoA)

Structure for CFc000042781 (3-Oxoeicosanoyl-CoA)

3D Structure for CFc000042781 (3-Oxoeicosanoyl-CoA)