ChemFOnt: Showing chemical card for 3-hydroxypristanoyl-CoA (CFc000042765)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:27 UTC

Chemfont ID

CFc000042765

Molecule Identification

Common Name

3-hydroxypristanoyl-CoA

Definition

3-hydroxypristanoyl-CoA is also known as 3-Hydroxy-2,6,10,14-tetramethylpentadecanoyl-CoA. 3-hydroxypristanoyl-CoA is considered to be slightly soluble (in water) and acidic. 3-hydroxypristanoyl-CoA is a fatty ester lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-2,6,10,14-tetramethylpentadecanoyl-CoA	ChEBI
3-Hydroxy-2,6,10,14-tetramethylpentadecanoyl-coenzyme A	ChEBI
3-Hydroxypristanoyl-coenzyme A	ChEBI

Chemical Formula

C₄₀H₇₂N₇O₁₈P₃S

Average Molecular Weight

1064.03

Monoisotopic Molecular Weight

1063.386740674

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-2,6,10,14-tetramethylpentadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxy-2,6,10,14-tetramethylpentadecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CCCC(C)C)CCCC([H])(C)CCC([H])(O)C([H])(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/C40H72N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-29,32-34,38,48,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,28?,29-,32-,33-,34+,38-/m1/s1

InChI Key

OQWHTSXXBMVROE-VDRJVRINSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

long-chain fatty acyl-CoA (CHEBI:63914 )
11,12-saturated fatty acyl-CoA (CHEBI:63914 )
multi-methyl-branched fatty acyl-CoA (CHEBI:63914 )
hydroxy fatty acyl-CoA (CHEBI:63914 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062353)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	2.42	ALOGPS
logP	1.96	ChemAxon
logS	-2.8	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	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	252.83 m³·mol⁻¹	ChemAxon
Polarizability	104.43 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

HMDB0062353

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

56927993

PDB ID

Not Available

ChEBI ID

63914

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxypristanoyl-CoA (CFc000042765)

MOL for CFc000042765 (3-hydroxypristanoyl-CoA)

3D MOL for CFc000042765 (3-hydroxypristanoyl-CoA)

3D SDF for CFc000042765 (3-hydroxypristanoyl-CoA)

3D-SDF for CFc000042765 (3-hydroxypristanoyl-CoA)

PDB for CFc000042765 (3-hydroxypristanoyl-CoA)

3D PDB for CFc000042765 (3-hydroxypristanoyl-CoA)

SMILES for CFc000042765 (3-hydroxypristanoyl-CoA)

INCHI for CFc000042765 (3-hydroxypristanoyl-CoA)

Structure for CFc000042765 (3-hydroxypristanoyl-CoA)

3D Structure for CFc000042765 (3-hydroxypristanoyl-CoA)