ChemFOnt: Showing chemical card for 2S,6R,10R,14-tetramethylpentadecanoyl-CoA (CFc000042645)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:16 UTC

Chemfont ID

CFc000042645

Molecule Identification

Common Name

2S,6R,10R,14-tetramethylpentadecanoyl-CoA

Definition

2S,6R,10R,14-tetramethylpentadecanoyl-CoA is classified as a member of the Long-chain fatty acyl CoAs. Long-chain fatty acyl CoAs are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. 2S,6R,10R,14-tetramethylpentadecanoyl-CoA is considered to be slightly soluble (in water) and acidic. 2S,6R,10R,14-tetramethylpentadecanoyl-CoA is a fatty ester lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₇₂N₇O₁₇P₃S

Average Molecular Weight

1048.03

Monoisotopic Molecular Weight

1047.391826054

IUPAC Name

(2R)-4-({[({[(2R,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-{[(2S,6R,10R)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

Traditional Name

(2R)-4-[({[(2R,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-{[(2S,6R,10R)-2,6,10,14-tetramethylpentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[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)C1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26-,27-,28+,29-,32?,33?,34+,38-/m1/s1

InChI Key

XYJPSQPVCBNZHT-GPUGWENXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl 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 2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062233)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	3.1	ALOGPS
logP	1.82	ChemAxon
logS	-3.3	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	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	251.31 m³·mol⁻¹	ChemAxon
Polarizability	103.34 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

HMDB0062233

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

52922051

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2S,6R,10R,14-tetramethylpentadecanoyl-CoA (CFc000042645)

MOL for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

3D MOL for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

3D SDF for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

3D-SDF for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

PDB for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

3D PDB for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

SMILES for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

INCHI for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

Structure for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)

3D Structure for CFc000042645 (2S,6R,10R,14-tetramethylpentadecanoyl-CoA)