ChemFOnt: Showing chemical card for 3-oxo-hexanoyl-CoA (CFc000042784)

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

CFc000042784

Molecule Identification

Common Name

3-oxo-hexanoyl-CoA

Definition

3-oxo-hexanoyl-CoA is classified as a member of the 3-oxo-acyl CoAs. 3-oxo-acyl CoAs are organic compounds containing a 3-oxo acylated coenzyme A derivative. 3-oxo-hexanoyl-CoA is considered to be slightly soluble (in water) and acidic. 3-oxo-hexanoyl-CoA is a fatty ester lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(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-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(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-oxohexanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(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-oxohexanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₂₇H₄₄N₇O₁₈P₃S

Average Molecular Weight

879.66

Monoisotopic Molecular Weight

879.167639773

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-oxohexanoyl)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-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC)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/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20?,21+,22+,26-/m1/s1

InChI Key

NFOYYXQAVVYWKV-VIIGDLKUSA-N

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (LMFA07050018 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062372)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.95 g/L	ALOGPS
logP	0.1	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	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	24	ChemAxon
Refractivity	192.37 m³·mol⁻¹	ChemAxon
Polarizability	77.96 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

HMDB0062372

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

16061163

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-oxo-hexanoyl-CoA (CFc000042784)

MOL for CFc000042784 (3-oxo-hexanoyl-CoA)

3D MOL for CFc000042784 (3-oxo-hexanoyl-CoA)

3D SDF for CFc000042784 (3-oxo-hexanoyl-CoA)

3D-SDF for CFc000042784 (3-oxo-hexanoyl-CoA)

PDB for CFc000042784 (3-oxo-hexanoyl-CoA)

3D PDB for CFc000042784 (3-oxo-hexanoyl-CoA)

SMILES for CFc000042784 (3-oxo-hexanoyl-CoA)

INCHI for CFc000042784 (3-oxo-hexanoyl-CoA)

Structure for CFc000042784 (3-oxo-hexanoyl-CoA)

3D Structure for CFc000042784 (3-oxo-hexanoyl-CoA)