ChemFOnt: Showing chemical card for 2,6-Dimethylheptanoyl-CoA (CFc000002689)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:47:38 UTC

Chemfont ID

CFc000002689

Molecule Identification

Common Name

2,6-Dimethylheptanoyl-CoA

Definition

2,6 dimethylheptanoyl-CoA is a metabolite of pristanic acid,which itself is the alpha-oxidation product of phytanic acid.(PMID: 9714723 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6-DMeH-CoA	MeSH

Chemical Formula

C₃₀H₄₈N₇O₁₇P₃S

Average Molecular Weight

903.725

Monoisotopic Molecular Weight

903.204023371

IUPAC Name

4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2S)-2,6-dimethylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

4-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2S)-2,6-dimethylheptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

None

SMILES

[H][C@](C)(CCCC(C)C)C(=O)SCCN=C([O-])CCN=C([O-])C([H])(O)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/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18-,19+,22-,23-,24?,28+/m0/s1

InChI Key

GPXWBKWDXPBLKS-MKXQCCAMSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

Phosphatidylinositols

Alternative Parents

Substituents

Diacylglycerophosphoinositol
Inositol phosphate
Cyclohexanol
Dialkyl phosphate
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Alkyl phosphate
Dicarboxylic acid or derivatives
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0006258)

Source

Exogenous

Exogenous (HMDB: HMDB0006258)

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: HMDB0006258)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.71 g/L	ALOGPS
logP	1.54	ALOGPS
logP	-2.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	224.26 m³·mol⁻¹	ChemAxon
Polarizability	83.82 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023863

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

53477808

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,6-Dimethylheptanoyl-CoA (CFc000002689)

MOL for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

3D MOL for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

3D SDF for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

3D-SDF for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

PDB for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

3D PDB for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

SMILES for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

INCHI for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

Structure for CFc000002689 (2,6-Dimethylheptanoyl-CoA)

3D Structure for CFc000002689 (2,6-Dimethylheptanoyl-CoA)