ChemFOnt: Showing chemical card for Phytylplastoquinol (CFc000282508)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:56 UTC

Chemfont ID

CFc000282508

Molecule Identification

Common Name

Phytylplastoquinol

Definition

Phytylplastoquinol, also known as 2,3-dimethyl-6-phytylbenzene-1,4-diol, is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Phytylplastoquinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Phytylplastoquinol can be found in spinach, which makes phytylplastoquinol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dimethyl-6-phytylbenzene-1,4-diol	ChEBI
Phytylplastoquinol	ChEBI

Chemical Formula

C₂₈H₄₈O₂

Average Molecular Weight

416.69

Monoisotopic Molecular Weight

416.365430786

IUPAC Name

2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol

Traditional Name

2,3-dimethyl-5-phytylquinol

CAS Registry Number

None

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=C(C)C(O)=C1

InChI Identifier

InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1

InChI Key

SUFZKUBNOVDJRR-WGEODTKDSA-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
Prenylbenzoquinol
O-xylene
Xylene
O-cresol
M-cresol
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2,3-dimethyl-6-phytylhydroquinone (CHEBI:75921 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302992)

Food

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.3e-05 g/L	ALOGPS
logP	8.65	ALOGPS
logP	10.32	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	133.2 m³·mol⁻¹	ChemAxon
Polarizability	54.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302992

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007171

KNApSAcK ID

Not Available

Chemspider ID

30785733

KEGG Compound ID

Not Available

BioCyc ID

DMPBQ

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

75921

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phytylplastoquinol (CFc000282508)

MOL for CFc000282508 (Phytylplastoquinol)

3D MOL for CFc000282508 (Phytylplastoquinol)

3D SDF for CFc000282508 (Phytylplastoquinol)

3D-SDF for CFc000282508 (Phytylplastoquinol)

PDB for CFc000282508 (Phytylplastoquinol)

3D PDB for CFc000282508 (Phytylplastoquinol)

SMILES for CFc000282508 (Phytylplastoquinol)

INCHI for CFc000282508 (Phytylplastoquinol)

Structure for CFc000282508 (Phytylplastoquinol)

3D Structure for CFc000282508 (Phytylplastoquinol)