ChemFOnt: Showing chemical card for 6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000163901)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:08 UTC

Chemfont ID

CFc000163901

Molecule Identification

Common Name

Definition

6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]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-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulphanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulphanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₄₉H₇₅NO₁₁S

Average Molecular Weight

886.2

Monoisotopic Molecular Weight

885.506083413

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(SCC(N)C(O)=O)C(CCCC(=O)OCC([H])=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C49H75NO11S/c1-7-8-9-10-11-12-13-14-15-16-17-18-26-40(62-33-38(50)46(55)56)39(60-48-44(54)42(52)43(53)45(61-48)47(57)58)25-20-27-41(51)59-32-30-35(3)23-19-22-34(2)28-29-37-36(4)24-21-31-49(37,5)6/h14-19,22-23,26,28-30,38-40,42-45,48,52-54H,7-13,20-21,24-25,27,31-33,50H2,1-6H3,(H,55,56)(H,57,58)/b15-14-,17-16+,23-19?,26-18+,29-28+,34-22?,35-30?

InChI Key

ZQPNHKKCCQFJAL-FIMXYJGQSA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Cysteine or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Polyol
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organopnictogen compound
Amine
Organic oxide
Primary amine
Hydrocarbon derivative
Organosulfur compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen 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	0.00098 g/L	ALOGPS
logP	3.94	ALOGPS
logP	6.26	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.07 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	253.22 m³·mol⁻¹	ChemAxon
Polarizability	103.75 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

HMDB0183611

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-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000163901)

MOL for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000163901 (6-{[(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxoicosa-7,9,11-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)