ChemFOnt: Showing chemical card for 24-Methyllophenol (CFc000281961)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:51 UTC

Chemfont ID

CFc000281961

Molecule Identification

Common Name

24-Methyllophenol

Definition

24-methyllophenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methyllophenol can be found in a number of food items such as green bell pepper, pepper (c. annuum), red bell pepper, and orange bell pepper, which makes 24-methyllophenol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O

Average Molecular Weight

414.7067

Monoisotopic Molecular Weight

414.386166222

IUPAC Name

(2S,5S,6S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

(2S,5S,6S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

None

SMILES

[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C

InChI Identifier

InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3/t19?,20-,21+,23-,24+,25?,26?,27+,28-,29+/m1/s1

InChI Key

AOQRDALGACAKHI-FNWVONLGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302445)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.4e-05 g/L	ALOGPS
logP	7.12	ALOGPS
logP	7.76	ChemAxon
logS	-7.2	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	5	ChemAxon
Refractivity	129.64 m³·mol⁻¹	ChemAxon
Polarizability	54.05 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

HMDB0302445

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004616

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

157009886

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 24-Methyllophenol (CFc000281961)

MOL for CFc000281961 (24-Methyllophenol)

3D MOL for CFc000281961 (24-Methyllophenol)

3D SDF for CFc000281961 (24-Methyllophenol)

3D-SDF for CFc000281961 (24-Methyllophenol)

PDB for CFc000281961 (24-Methyllophenol)

3D PDB for CFc000281961 (24-Methyllophenol)

SMILES for CFc000281961 (24-Methyllophenol)

INCHI for CFc000281961 (24-Methyllophenol)

Structure for CFc000281961 (24-Methyllophenol)

3D Structure for CFc000281961 (24-Methyllophenol)