ChemFOnt: Showing chemical card for 3-oxo-octanoyl-CoA (CFc000042785)

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

CFc000042785

Molecule Identification

Common Name

3-oxo-octanoyl-CoA

Definition

3-oxo-octanoyl-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-oxo-octanoyl-CoA is considered to be slightly soluble (in water) and acidic. 3-oxo-octanoyl-CoA is a fatty ester lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₇H₆₄N₇O₁₈P₃S

Average Molecular Weight

1019.93

Monoisotopic Molecular Weight

1019.324140417

IUPAC Name

(2R)-4-({[({[(2R,3R,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-oxohexadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3R,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-oxohexadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCCCCCCCCCC)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)[C@@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30?,31+,32+,36-/m1/s1

InChI Key

NQMPLXPCRJOSHL-SYYORBFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty 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
Pentose monosaccharide
Organic pyrophosphate
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-acyl-amine
Pyrimidine
Fatty amide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid ester
Ketone
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Primary amine
Alcohol
Amine
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxo-fatty acyl-CoA (CHEBI:212 )
unsaturated fatty acyl-CoA (CHEBI:212 )
branched-chain fatty acyl-CoA (CHEBI:212 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062373)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.48 g/L	ALOGPS
logP	2.28	ALOGPS
logP	1.57	ChemAxon
logS	-2.5	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	34	ChemAxon
Refractivity	238.38 m³·mol⁻¹	ChemAxon
Polarizability	99.24 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

HMDB0062373

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

16061161

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-oxo-octanoyl-CoA (CFc000042785)

MOL for CFc000042785 (3-oxo-octanoyl-CoA)

3D MOL for CFc000042785 (3-oxo-octanoyl-CoA)

3D SDF for CFc000042785 (3-oxo-octanoyl-CoA)

3D-SDF for CFc000042785 (3-oxo-octanoyl-CoA)

PDB for CFc000042785 (3-oxo-octanoyl-CoA)

3D PDB for CFc000042785 (3-oxo-octanoyl-CoA)

SMILES for CFc000042785 (3-oxo-octanoyl-CoA)

INCHI for CFc000042785 (3-oxo-octanoyl-CoA)

Structure for CFc000042785 (3-oxo-octanoyl-CoA)

3D Structure for CFc000042785 (3-oxo-octanoyl-CoA)