ChemFOnt: Showing chemical card for 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA (CFc000043074)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:57 UTC

Chemfont ID

CFc000043074

Molecule Identification

Common Name

3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA

Definition

3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA is also known as 3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA. 3alpha,7alpha,12alpha-trihydroxy-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
3a,7a,12a-Trihydroxy-5b-cholest-24-en-26-oyl-CoA	Generator
3Α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA	Generator

Chemical Formula

C₄₈H₇₈N₇O₂₀P₃S

Average Molecular Weight

1198.16

Monoisotopic Molecular Weight

1197.423520108

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-3,3-dimethyl-N-{2-[(2-{[(2Z,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic 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-3,3-dimethyl-N-{2-[(2-{[(2Z,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC[C@@]([H])(C)[C@@]1([H])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])C[C@]([H])(O)[C@]12C)=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/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9-/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062662)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	1.59	ALOGPS
logP	-0.024	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	431.3 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	286.05 m³·mol⁻¹	ChemAxon
Polarizability	117.29 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

HMDB0062662

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

46224538

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA (CFc000043074)

MOL for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D MOL for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D SDF for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D-SDF for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

PDB for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D PDB for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

SMILES for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

INCHI for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

Structure for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)

3D Structure for CFc000043074 (3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA)