ChemFOnt: Showing chemical card for 9,9'-Diapo-10,9'-retro-carotene-9,9'-dione (CFc000281546)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:02 UTC

Chemfont ID

CFc000281546

Molecule Identification

Common Name

9,9'-Diapo-10,9'-retro-carotene-9,9'-dione

Definition

9,9'-diapo-10,9'-retro-carotene-9,9'-dione is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 9,9'-diapo-10,9'-retro-carotene-9,9'-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 9,9'-diapo-10,9'-retro-carotene-9,9'-dione can be found in a number of food items such as pepper (c. annuum), green bell pepper, orange bell pepper, and red bell pepper, which makes 9,9'-diapo-10,9'-retro-carotene-9,9'-dione a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₂

Average Molecular Weight

270.3661

Monoisotopic Molecular Weight

270.161979948

IUPAC Name

(3E,5E,7E,9E,11E,13E)-6,11-dimethylhexadeca-3,5,7,9,11,13-hexaene-2,15-dione

Traditional Name

(3E,5E,7E,9E,11E,13E)-6,11-dimethylhexadeca-3,5,7,9,11,13-hexaene-2,15-dione

CAS Registry Number

336105-84-1

SMILES

CC(=O)\C=C\C=C(/C)\C=C\C=C\C(\C)=C\C=C\C(C)=O

InChI Identifier

InChI=1S/C18H22O2/c1-15(11-7-13-17(3)19)9-5-6-10-16(2)12-8-14-18(4)20/h5-14H,1-4H3/b9-5+,10-6+,13-7+,14-8+,15-11+,16-12+

InChI Key

QZHDVYDCBCWFDS-VQWIOURXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302030)

Food

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.37	ALOGPS
logP	3.74	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	-4.3	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	7	ChemAxon
Refractivity	91.87 m³·mol⁻¹	ChemAxon
Polarizability	33.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302030

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001767

KNApSAcK ID

C00022194

Chemspider ID

59696652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101716227

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9,9'-Diapo-10,9'-retro-carotene-9,9'-dione (CFc000281546)

MOL for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

3D MOL for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

3D SDF for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

3D-SDF for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

PDB for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

3D PDB for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

SMILES for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

INCHI for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

Structure for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)

3D Structure for CFc000281546 (9,9'-Diapo-10,9'-retro-carotene-9,9'-dione)