ChemFOnt: Showing chemical card for 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid (CFc000016872)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:06:37 UTC

Chemfont ID

CFc000016872

Molecule Identification

Common Name

8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid

Definition

8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid is a constituent of Pinus sylvestris (Scotch pine)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8a-8-Hydroxy-12-oxo-13-abieten-18-Oate	Generator
8a-8-Hydroxy-12-oxo-13-abieten-18-Oic acid	Generator
8alpha-8-Hydroxy-12-oxo-13-abieten-18-Oate	Generator
8Α-8-hydroxy-12-oxo-13-abieten-18-Oate	Generator
8Α-8-hydroxy-12-oxo-13-abieten-18-Oic acid	Generator
8a-Hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate	HMDB

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.4498

Monoisotopic Molecular Weight

334.214409448

IUPAC Name

8a-hydroxy-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

Traditional Name

8a-hydroxy-7-isopropyl-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid

CAS Registry Number

130252-62-9

SMILES

CC(C)C1=CC2(O)CCC3C(C)(CCCC3(C)C(O)=O)C2CC1=O

InChI Identifier

InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)

InChI Key

BDGVLOCEQIJJDJ-UHFFFAOYSA-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

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035878)

Source

Endogenous

Endogenous (HMDB: HMDB0035878)

Animal

Animal (HMDB: HMDB0035878)

Exogenous

Food

Food (HMDB: HMDB0035878)

Exogenous (HMDB: HMDB0035878)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035878)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035878)

Lipid metabolism pathway (HMDB: HMDB0035878)

Cellular process

Cell signaling (HMDB: HMDB0035878)

Biochemical process

Lipid transport (HMDB: HMDB0035878)

Role

Biological role

Energy source (HMDB: HMDB0035878)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035878)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.61	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.51 m³·mol⁻¹	ChemAxon
Polarizability	37.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035878

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014659

KNApSAcK ID

Not Available

Chemspider ID

214578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

245310

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid (CFc000016872)

MOL for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D MOL for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D SDF for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D-SDF for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

PDB for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D PDB for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

SMILES for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

INCHI for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

Structure for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)

3D Structure for CFc000016872 (8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid)