ChemFOnt: Showing chemical card for 8'-Apo-b-caroten-8'-ol (CFc000283327)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:29 UTC

Chemfont ID

CFc000283327

Molecule Identification

Common Name

8'-Apo-b-caroten-8'-ol

Definition

8'-apo-b-caroten-8'-ol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 8'-apo-b-caroten-8'-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 8'-apo-b-caroten-8'-ol can be found in mandarin orange (clementine, tangerine), which makes 8'-apo-b-caroten-8'-ol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O

Average Molecular Weight

418.6539

Monoisotopic Molecular Weight

418.323565966

IUPAC Name

(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

Traditional Name

(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

CAS Registry Number

6541-41-9

SMILES

C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+

InChI Key

YKSARTKNUYWHKA-IPIGPKAOSA-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
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303811)

Food

Fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00086 g/L	ALOGPS
logP	7.79	ALOGPS
logP	7.29	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-2	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	9	ChemAxon
Refractivity	147.76 m³·mol⁻¹	ChemAxon
Polarizability	54.05 Å³	ChemAxon
Number of Rings	1	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

HMDB0303811

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021728

KNApSAcK ID

Not Available

Chemspider ID

59696705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8'-Apo-b-caroten-8'-ol (CFc000283327)

MOL for CFc000283327 (8'-Apo-b-caroten-8'-ol)

3D MOL for CFc000283327 (8'-Apo-b-caroten-8'-ol)

3D SDF for CFc000283327 (8'-Apo-b-caroten-8'-ol)

3D-SDF for CFc000283327 (8'-Apo-b-caroten-8'-ol)

PDB for CFc000283327 (8'-Apo-b-caroten-8'-ol)

3D PDB for CFc000283327 (8'-Apo-b-caroten-8'-ol)

SMILES for CFc000283327 (8'-Apo-b-caroten-8'-ol)

INCHI for CFc000283327 (8'-Apo-b-caroten-8'-ol)

Structure for CFc000283327 (8'-Apo-b-caroten-8'-ol)

3D Structure for CFc000283327 (8'-Apo-b-caroten-8'-ol)