ChemFOnt: Showing chemical card for (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA (CFc000043093)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:59 UTC

Chemfont ID

CFc000043093

Molecule Identification

Common Name

(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA

Definition

(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(24E)-3alpha,7alpha-Dihydroxy-5beta-cholest-24-en-26-oyl-coenzyme A	ChEBI
(24E)-3a,7a-Dihydroxy-5b-cholest-24-en-26-oyl-coenzyme A	Generator
(24E)-3Α,7α-dihydroxy-5β-cholest-24-en-26-oyl-coenzyme A	Generator
(24E)-3a,7a-Dihydroxy-5b-cholest-24-en-26-oyl-CoA	Generator
(24E)-3Α,7α-dihydroxy-5β-cholest-24-en-26-oyl-CoA	Generator

Chemical Formula

C₄₈H₇₈N₇O₁₉P₃S

Average Molecular Weight

1182.16

Monoisotopic Molecular Weight

1181.428605488

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2E,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1

InChI Key

SEBZZAWTQNNGPK-RDYMGNODSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062681)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.88	ALOGPS
logP	-0.47	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	404.09 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	283.49 m³·mol⁻¹	ChemAxon
Polarizability	116.2 Å³	ChemAxon
Number of Rings	7	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

HMDB0062681

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30791297

KEGG Compound ID

C05447

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71448894

PDB ID

Not Available

ChEBI ID

88064

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA (CFc000043093)

MOL for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D MOL for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D SDF for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D-SDF for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

PDB for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D PDB for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

SMILES for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

INCHI for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

Structure for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D Structure for CFc000043093 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA)