ChemFOnt: Showing chemical card for 2-hydroxydocosanimidic acid (CFc000140876)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:06 UTC

Chemfont ID

CFc000140876

Molecule Identification

Common Name

2-hydroxydocosanimidic acid

Definition

SCHEMBL15007853 belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review a significant number of articles have been published on SCHEMBL15007853.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₄₅NO₂

Average Molecular Weight

355.607

Monoisotopic Molecular Weight

355.345029693

IUPAC Name

2-hydroxydocosanimidic acid

Traditional Name

2-hydroxydocosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(O)C(O)=N

InChI Identifier

InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)22(23)25/h21,24H,2-20H2,1H3,(H2,23,25)

InChI Key

IKNSZPZGRIRMCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Fatty acyl
Monosaccharide
Fatty amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.2e-05 g/L	ALOGPS
logP	7.99	ALOGPS
logP	5.42	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	13.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.31 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	118.94 m³·mol⁻¹	ChemAxon
Polarizability	48.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0160468

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

21260756

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxydocosanimidic acid (CFc000140876)

MOL for CFc000140876 (2-hydroxydocosanimidic acid)

3D MOL for CFc000140876 (2-hydroxydocosanimidic acid)

3D SDF for CFc000140876 (2-hydroxydocosanimidic acid)

3D-SDF for CFc000140876 (2-hydroxydocosanimidic acid)

PDB for CFc000140876 (2-hydroxydocosanimidic acid)

3D PDB for CFc000140876 (2-hydroxydocosanimidic acid)

SMILES for CFc000140876 (2-hydroxydocosanimidic acid)

INCHI for CFc000140876 (2-hydroxydocosanimidic acid)

Structure for CFc000140876 (2-hydroxydocosanimidic acid)

3D Structure for CFc000140876 (2-hydroxydocosanimidic acid)