ChemFOnt: Showing chemical card for 6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000138855)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:14 UTC

Chemfont ID

CFc000138855

Molecule Identification

Common Name

6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Based on a literature review very few articles have been published on 6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₀H₆₂O₁₁

Average Molecular Weight

718.925

Monoisotopic Molecular Weight

718.429212816

IUPAC Name

6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCC(O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H62O11/c1-27(21-22-31-29(3)18-15-24-40(31,4)5)16-14-17-28(2)23-25-49-32(42)20-13-11-9-7-6-8-10-12-19-30(41)26-33(43)50-39-36(46)34(44)35(45)37(51-39)38(47)48/h14,16-17,21-23,30,34-37,39,41,44-46H,6-13,15,18-20,24-26H2,1-5H3,(H,47,48)/b17-14?,22-21+,27-16?,28-23?

InChI Key

ZHRMBCYYXUTDEZ-CDSUPJESSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Diterpenoid
Retinoid skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Fatty alcohol ester
Hexose monosaccharide
Tricarboxylic acid or derivatives
Fatty alcohol
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	5.86	ALOGPS
logP	6.23	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	197.79 m³·mol⁻¹	ChemAxon
Polarizability	83.6 Å³	ChemAxon
Number of Rings	2	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

HMDB0158447

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000138855)

MOL for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000138855 (6-[(14-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3-hydroxy-14-oxotetradecanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)