ChemFOnt: Showing chemical card for 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde (CFc000283674)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:10 UTC

Chemfont ID

CFc000283674

Molecule Identification

Common Name

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

Definition

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde can be found in a number of food items such as lemon thyme, roselle, bog bilberry, and narrowleaf cattail, which makes 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carbaldehyde	Generator
3Β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carbaldehyde	Generator

Chemical Formula

C₂₉H₄₈O₂

Average Molecular Weight

428.701

Monoisotopic Molecular Weight

428.365430786

IUPAC Name

5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

Traditional Name

5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3=CCC4C(C)(CCC(O)C4(C)C=O)C3CCC12C

InChI Identifier

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3

InChI Key

HCOOTBJPHHNRCV-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
Cholesterol-skeleton
Diterpenoid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (CPD-5845 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.2e-05 g/L	ALOGPS
logP	7.02	ALOGPS
logP	6.89	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.28 m³·mol⁻¹	ChemAxon
Polarizability	53.17 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0304158

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030468

KNApSAcK ID

Not Available

Chemspider ID

3687049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4489456

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde (CFc000283674)

MOL for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

3D MOL for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

3D SDF for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

3D-SDF for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

PDB for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

3D PDB for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

SMILES for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

INCHI for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

Structure for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)

3D Structure for CFc000283674 (3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde)