ChemFOnt: Showing chemical card for Isomorellic acid (CFc000011940)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:51 UTC

Chemfont ID

CFc000011940

Molecule Identification

Common Name

Isomorellic acid

Definition

Morellic acid is found in fruits. Morellic acid is from Garcinia morella (batuan

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butyl hexanoic acid	Generator
Butyl caproate	HMDB
Butyl caprylate	HMDB
Butyl ester OF hexanoic acid	HMDB
FEMA 2201	HMDB
Hexanoic acid, butyl ester	HMDB
N-Butyl caproate	HMDB
N-Butyl hexanoate	HMDB
N-Butyl N-hexanoate	HMDB
N-Caproic acid N-butyl ester	HMDB
(2Z)-4-[12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate	Generator
Morellic acid	MeSH
Isomorellate	Generator

Chemical Formula

C₃₃H₃₆O₈

Average Molecular Weight

560.6341

Monoisotopic Molecular Weight

560.241018128

IUPAC Name

(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

None

SMILES

CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C

InChI Identifier

InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-

InChI Key

COVMVPHACFXMAX-YVLHZVERSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010436 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030734)
Cell membrane (HMDB: HMDB0030734)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030734)

Source

Exogenous

Exogenous (HMDB: HMDB0030734)

Food

Food (HMDB: HMDB0030734)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0030734)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0030734)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	4.62	ALOGPS
logP	6.05	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.44 m³·mol⁻¹	ChemAxon
Polarizability	59.78 Å³	ChemAxon
Number of Rings	6	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

HMDB0040211

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019923

KNApSAcK ID

Not Available

Chemspider ID

11791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12294

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Isomorellic acid (CFc000011940)

MOL for CFc000011940 (Isomorellic acid)

3D MOL for CFc000011940 (Isomorellic acid)

3D SDF for CFc000011940 (Isomorellic acid)

3D-SDF for CFc000011940 (Isomorellic acid)

PDB for CFc000011940 (Isomorellic acid)

3D PDB for CFc000011940 (Isomorellic acid)

SMILES for CFc000011940 (Isomorellic acid)

INCHI for CFc000011940 (Isomorellic acid)

Structure for CFc000011940 (Isomorellic acid)

3D Structure for CFc000011940 (Isomorellic acid)