ChemFOnt: Showing chemical card for Olean-12-en-28-oic acid (CFc000282460)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:50 UTC

Chemfont ID

CFc000282460

Molecule Identification

Common Name

Olean-12-en-28-oic acid

Definition

Olean-12-en-28-oic acid is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Olean-12-en-28-oic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Olean-12-en-28-oic acid can be found in common sage, which makes olean-12-en-28-oic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Deoxyoleanolate	Generator
Olean-12-en-28-Oate	Generator

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.712

Monoisotopic Molecular Weight

440.365430786

IUPAC Name

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-4a-carboxylic acid

Traditional Name

2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

None

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCCC(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O2/c1-25(2)15-17-30(24(31)32)18-16-28(6)20(21(30)19-25)9-10-23-27(5)13-8-12-26(3,4)22(27)11-14-29(23,28)7/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)

InChI Key

MXEMKMNFLXVQBW-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
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302944)

Food

Herb and spice

Herb

Common sage (FooDB: FOOD00165)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.8e-05 g/L	ALOGPS
logP	8.33	ALOGPS
logP	7.83	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.11 m³·mol⁻¹	ChemAxon
Polarizability	54.1 Å³	ChemAxon
Number of Rings	5	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

HMDB0302944

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007001

KNApSAcK ID

Not Available

Chemspider ID

538087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

619168

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Olean-12-en-28-oic acid (CFc000282460)

MOL for CFc000282460 (Olean-12-en-28-oic acid)

3D MOL for CFc000282460 (Olean-12-en-28-oic acid)

3D SDF for CFc000282460 (Olean-12-en-28-oic acid)

3D-SDF for CFc000282460 (Olean-12-en-28-oic acid)

PDB for CFc000282460 (Olean-12-en-28-oic acid)

3D PDB for CFc000282460 (Olean-12-en-28-oic acid)

SMILES for CFc000282460 (Olean-12-en-28-oic acid)

INCHI for CFc000282460 (Olean-12-en-28-oic acid)

Structure for CFc000282460 (Olean-12-en-28-oic acid)

3D Structure for CFc000282460 (Olean-12-en-28-oic acid)