ChemFOnt: Showing chemical card for D8'-Merulinic acid C (CFc000022318)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:32 UTC

Chemfont ID

CFc000022318

Molecule Identification

Common Name

D8'-Merulinic acid C

Definition

D8'-Merulinic acid C is isolated from pistachio shells.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D8'-Merulinate C	Generator
2-(8-Heptadecenyl)-6-hydroxybenzoic acid	HMDB
6-(8-Heptadecenyl)salicylic acid	HMDB
Geranicardic acid	HMDB
Merulinic acid C	HMDB
2-[(8E)-Heptadec-8-en-1-yl]-6-hydroxybenzoate	Generator

Chemical Formula

C₂₄H₃₈O₃

Average Molecular Weight

374.5567

Monoisotopic Molecular Weight

374.282095082

IUPAC Name

2-[(8E)-heptadec-8-en-1-yl]-6-hydroxybenzoic acid

Traditional Name

2-[(8E)-heptadec-8-en-1-yl]-6-hydroxybenzoic acid

CAS Registry Number

69506-63-4

SMILES

CCCCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/b10-9+

InChI Key

NRSDQEWAMHRTMK-MDZDMXLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041453)
Cell membrane (HMDB: HMDB0041453)

Source

Exogenous

Exogenous (HMDB: HMDB0041453)

Food

Food (HMDB: HMDB0041453)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041453)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	8.51	ALOGPS
logP	9.24	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	115.07 m³·mol⁻¹	ChemAxon
Polarizability	47.43 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

HMDB0041453

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021410

KNApSAcK ID

C00054828

Chemspider ID

30777573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319373

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for D8'-Merulinic acid C (CFc000022318)

MOL for CFc000022318 (D8'-Merulinic acid C)

3D MOL for CFc000022318 (D8'-Merulinic acid C)

3D SDF for CFc000022318 (D8'-Merulinic acid C)

3D-SDF for CFc000022318 (D8'-Merulinic acid C)

PDB for CFc000022318 (D8'-Merulinic acid C)

3D PDB for CFc000022318 (D8'-Merulinic acid C)

SMILES for CFc000022318 (D8'-Merulinic acid C)

INCHI for CFc000022318 (D8'-Merulinic acid C)

Structure for CFc000022318 (D8'-Merulinic acid C)

3D Structure for CFc000022318 (D8'-Merulinic acid C)