ChemFOnt: Showing chemical card for Apo-8'-capsorubinal (CFc000281545)

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

CFc000281545

Molecule Identification

Common Name

Apo-8'-capsorubinal

Definition

Apo-8'-capsorubinal is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Apo-8'-capsorubinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-8'-capsorubinal can be found in a number of food items such as orange bell pepper, italian sweet red pepper, green bell pepper, and yellow bell pepper, which makes apo-8'-capsorubinal a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₃

Average Molecular Weight

448.6368

Monoisotopic Molecular Weight

448.297745146

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal

CAS Registry Number

336105-83-0

SMILES

O=C\C(C)=C\C=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/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1

InChI Key

VDGWCWMBBJYECQ-QNKNFTFASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302029)

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	0.0016 g/L	ALOGPS
logP	6.49	ALOGPS
logP	6.37	ChemAxon
logS	-5.4	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	10	ChemAxon
Refractivity	148.46 m³·mol⁻¹	ChemAxon
Polarizability	55.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302029

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001766

KNApSAcK ID

Not Available

Chemspider ID

24607903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101716228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Apo-8'-capsorubinal (CFc000281545)

MOL for CFc000281545 (Apo-8'-capsorubinal)

3D MOL for CFc000281545 (Apo-8'-capsorubinal)

3D SDF for CFc000281545 (Apo-8'-capsorubinal)

3D-SDF for CFc000281545 (Apo-8'-capsorubinal)

PDB for CFc000281545 (Apo-8'-capsorubinal)

3D PDB for CFc000281545 (Apo-8'-capsorubinal)

SMILES for CFc000281545 (Apo-8'-capsorubinal)

INCHI for CFc000281545 (Apo-8'-capsorubinal)

Structure for CFc000281545 (Apo-8'-capsorubinal)

3D Structure for CFc000281545 (Apo-8'-capsorubinal)