ChemFOnt: Showing chemical card for 3-Hydroxypentanoyl-CoA (CFc000042764)

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

CFc000042764

Molecule Identification

Common Name

3-Hydroxypentanoyl-CoA

Definition

3-Hydroxypentanoyl-CoA is also known as 3-Hydroxyadipoyl-CoA or S-(5-Carboxy-3-hydroxypentanoyl)-CoA. 3-Hydroxypentanoyl-CoA is considered to be slightly soluble (in water) and acidic. 3-Hydroxypentanoyl-CoA is a fatty ester lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxyadipoyl-CoA	ChEBI
3-Hydroxyadipoyl-coenzyme A	ChEBI
S-(5-Carboxy-3-hydroxypentanoyl)-CoA	ChEBI
S-(5-Carboxy-3-hydroxypentanoyl)-coenzyme A	ChEBI

Chemical Formula

C₂₇H₄₄N₇O₂₀P₃S

Average Molecular Weight

911.66

Monoisotopic Molecular Weight

911.157469013

IUPAC Name

6-({2-[(3-{[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

Traditional Name

6-({2-[(3-{[(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]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(CCC(O)=O)CC(=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/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,20-,21-,22+,26-/m1/s1

InChI Key

OTEACGAEDCIMBS-FOLKQPSDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Diphenylether
Diaryl ether
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
L-alpha-amino acid
Phenoxy compound
2-iodophenol
2-halophenol
Phenol ether
Iodobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Aralkylamine
Aryl iodide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Amino acid
Ether
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062352)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.53 g/L	ALOGPS
logP	-0.6	ALOGPS
logP	-4.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	428.14 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	194.86 m³·mol⁻¹	ChemAxon
Polarizability	80.13 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

HMDB0062352

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

3-HYDROXYADIPYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543337

PDB ID

Not Available

ChEBI ID

71038

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Hydroxypentanoyl-CoA (CFc000042764)

MOL for CFc000042764 (3-Hydroxypentanoyl-CoA)

3D MOL for CFc000042764 (3-Hydroxypentanoyl-CoA)

3D SDF for CFc000042764 (3-Hydroxypentanoyl-CoA)

3D-SDF for CFc000042764 (3-Hydroxypentanoyl-CoA)

PDB for CFc000042764 (3-Hydroxypentanoyl-CoA)

3D PDB for CFc000042764 (3-Hydroxypentanoyl-CoA)

SMILES for CFc000042764 (3-Hydroxypentanoyl-CoA)

INCHI for CFc000042764 (3-Hydroxypentanoyl-CoA)

Structure for CFc000042764 (3-Hydroxypentanoyl-CoA)

3D Structure for CFc000042764 (3-Hydroxypentanoyl-CoA)