ChemFOnt: Showing chemical card for Campest-4-en-3,6-dione (CFc000282373)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:39 UTC

Chemfont ID

CFc000282373

Molecule Identification

Common Name

Campest-4-en-3,6-dione

Definition

Campest-4-en-3,6-dione belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Campest-4-en-3,6-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Campest-4-en-3,6-dione can be found in date, which makes campest-4-en-3,6-dione a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₂

Average Molecular Weight

412.6478

Monoisotopic Molecular Weight

412.334130652

IUPAC Name

(2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

Traditional Name

(2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

CAS Registry Number

None

SMILES

CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,27-,28-/m1/s1

InChI Key

HYALICAWDSDCPS-WKZHPTBASA-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
6-oxosteroid
Oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302857)

Food

Fruit

Other fruit

Date (FooDB: FOOD00135)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.3e-05 g/L	ALOGPS
logP	5.66	ALOGPS
logP	7.3	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	19.65	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.81 m³·mol⁻¹	ChemAxon
Polarizability	51.23 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

HMDB0302857

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006554

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

157009980

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Campest-4-en-3,6-dione (CFc000282373)

MOL for CFc000282373 (Campest-4-en-3,6-dione)

3D MOL for CFc000282373 (Campest-4-en-3,6-dione)

3D SDF for CFc000282373 (Campest-4-en-3,6-dione)

3D-SDF for CFc000282373 (Campest-4-en-3,6-dione)

PDB for CFc000282373 (Campest-4-en-3,6-dione)

3D PDB for CFc000282373 (Campest-4-en-3,6-dione)

SMILES for CFc000282373 (Campest-4-en-3,6-dione)

INCHI for CFc000282373 (Campest-4-en-3,6-dione)

Structure for CFc000282373 (Campest-4-en-3,6-dione)

3D Structure for CFc000282373 (Campest-4-en-3,6-dione)