ChemFOnt: Showing chemical card for R1-Barrigenol (CFc000281925)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:47 UTC

Chemfont ID

CFc000281925

Molecule Identification

Common Name

R1-Barrigenol

Definition

R1-barrigenol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. R1-barrigenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). R1-barrigenol can be found in tea, which makes r1-barrigenol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₆

Average Molecular Weight

506.7144

Monoisotopic Molecular Weight

506.360739332

IUPAC Name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,6,10-pentol

Traditional Name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

CAS Registry Number

None

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1O

InChI Identifier

InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3

InChI Key

DZVVEETZRZUXLI-UHFFFAOYSA-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
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302409)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.11	ALOGPS
logP	1.82	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	139.13 m³·mol⁻¹	ChemAxon
Polarizability	58.3 Å³	ChemAxon
Number of Rings	5	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

HMDB0302409

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004442

KNApSAcK ID

C00034652

Chemspider ID

538302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

619407

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for R1-Barrigenol (CFc000281925)

MOL for CFc000281925 (R1-Barrigenol)

3D MOL for CFc000281925 (R1-Barrigenol)

3D SDF for CFc000281925 (R1-Barrigenol)

3D-SDF for CFc000281925 (R1-Barrigenol)

PDB for CFc000281925 (R1-Barrigenol)

3D PDB for CFc000281925 (R1-Barrigenol)

SMILES for CFc000281925 (R1-Barrigenol)

INCHI for CFc000281925 (R1-Barrigenol)

Structure for CFc000281925 (R1-Barrigenol)

3D Structure for CFc000281925 (R1-Barrigenol)