ChemFOnt: Showing chemical card for 4alpha-methyl-zymosterol (CFc000283722)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:16 UTC

Chemfont ID

CFc000283722

Molecule Identification

Common Name

4alpha-methyl-zymosterol

Definition

4alpha-methyl-zymosterol belongs to cholesterols and derivatives class of compounds. Those are compounds containing a 3-hydroxylated cholestane core. 4alpha-methyl-zymosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4alpha-methyl-zymosterol can be found in a number of food items such as chinese chestnut, durian, cucurbita (gourd), and apricot, which makes 4alpha-methyl-zymosterol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4a-Methyl-zymosterol	Generator
4Α-methyl-zymosterol	Generator

Chemical Formula

C₂₈H₄₆O

Average Molecular Weight

398.675

Monoisotopic Molecular Weight

398.354866101

IUPAC Name

2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

Traditional Name

2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3

InChI Identifier

InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3

InChI Key

FOUJWBXBKVVHCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a 3-β-hydroxysterol (4-METHYL-824-CHOLESTADIENOL )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0007 g/L	ALOGPS
logP	6.52	ALOGPS
logP	7.03	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.67 m³·mol⁻¹	ChemAxon
Polarizability	51.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304206

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030548

KNApSAcK ID

Not Available

Chemspider ID

466008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

534942

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4alpha-methyl-zymosterol (CFc000283722)

MOL for CFc000283722 (4alpha-methyl-zymosterol)

3D MOL for CFc000283722 (4alpha-methyl-zymosterol)

3D SDF for CFc000283722 (4alpha-methyl-zymosterol)

3D-SDF for CFc000283722 (4alpha-methyl-zymosterol)

PDB for CFc000283722 (4alpha-methyl-zymosterol)

3D PDB for CFc000283722 (4alpha-methyl-zymosterol)

SMILES for CFc000283722 (4alpha-methyl-zymosterol)

INCHI for CFc000283722 (4alpha-methyl-zymosterol)

Structure for CFc000283722 (4alpha-methyl-zymosterol)

3D Structure for CFc000283722 (4alpha-methyl-zymosterol)