ChemFOnt: Showing chemical card for Apo-12'-capsorubinal (CFc000281544)

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

CFc000281544

Molecule Identification

Common Name

Apo-12'-capsorubinal

Definition

Apo-12'-capsorubinal is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Apo-12'-capsorubinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-12'-capsorubinal can be found in a number of food items such as italian sweet red pepper, green bell pepper, red bell pepper, and yellow bell pepper, which makes apo-12'-capsorubinal a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₃

Average Molecular Weight

382.5357

Monoisotopic Molecular Weight

382.250794954

IUPAC Name

(2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenal

Traditional Name

(2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenal

CAS Registry Number

336105-82-9

SMILES

O=C\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1

InChI Key

MWEPRWWNHJVNMU-KNWYRSANSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Cyclopentanol
Acryloyl-group
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Enone
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Organic oxide
Organic oxygen compound
Aldehyde
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302028)

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	0.0036 g/L	ALOGPS
logP	5.43	ALOGPS
logP	5.07	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.54 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302028

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001765

KNApSAcK ID

Not Available

Chemspider ID

8391395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10215903

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Apo-12'-capsorubinal (CFc000281544)

MOL for CFc000281544 (Apo-12'-capsorubinal)

3D MOL for CFc000281544 (Apo-12'-capsorubinal)

3D SDF for CFc000281544 (Apo-12'-capsorubinal)

3D-SDF for CFc000281544 (Apo-12'-capsorubinal)

PDB for CFc000281544 (Apo-12'-capsorubinal)

3D PDB for CFc000281544 (Apo-12'-capsorubinal)

SMILES for CFc000281544 (Apo-12'-capsorubinal)

INCHI for CFc000281544 (Apo-12'-capsorubinal)

Structure for CFc000281544 (Apo-12'-capsorubinal)

3D Structure for CFc000281544 (Apo-12'-capsorubinal)