ChemFOnt: Showing chemical card for OPC8-CoA (CFc000006755)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:52:50 UTC

Chemfont ID

CFc000006755

Molecule Identification

Common Name

OPC8-CoA

Definition

OPC8-CoA participates in alpha-Linolenic acid metabolism. OPC8-CoA is produced from 8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate. However, OPC8-CoA reacts with acyl-CoA oxidase [EC:1.3.3.6] to give rise to trans-2-Enoyl-OPC8-CoA.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄N₇O₁₈P₃S

Average Molecular Weight

1043.948

Monoisotopic Molecular Weight

1043.324138505

IUPAC Name

{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

None

SMILES

[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC1CCC(=O)[C@@]1([H])CC=CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t25?,26-,28+,32?,33-,34-,38+/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

omega-carboxyacyl-CoA (CHEBI:34528 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0011115)
Membrane (HMDB: HMDB0011115)

Source

Exogenous

Exogenous (HMDB: HMDB0011115)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0011115)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.47 g/L	ALOGPS
logP	1.99	ALOGPS
logP	-1.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	245.73 m³·mol⁻¹	ChemAxon
Polarizability	101.6 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027897

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for OPC8-CoA (CFc000006755)

MOL for CFc000006755 (OPC8-CoA)

3D MOL for CFc000006755 (OPC8-CoA)

3D SDF for CFc000006755 (OPC8-CoA)

3D-SDF for CFc000006755 (OPC8-CoA)

PDB for CFc000006755 (OPC8-CoA)

3D PDB for CFc000006755 (OPC8-CoA)

SMILES for CFc000006755 (OPC8-CoA)

INCHI for CFc000006755 (OPC8-CoA)

Structure for CFc000006755 (OPC8-CoA)

3D Structure for CFc000006755 (OPC8-CoA)