ChemFOnt: Showing chemical card for 2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid (CFc000166830)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:00:20 UTC

Chemfont ID

CFc000166830

Molecule Identification

Common Name

Definition

2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. 2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-Amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetate	Generator
2-[(2-Amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulphanyl}-1-hydroxypropylidene)amino]acetate	Generator
2-[(2-Amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulphanyl}-1-hydroxypropylidene)amino]acetic acid	Generator

Chemical Formula

C₄₅H₆₈N₂O₆S

Average Molecular Weight

765.11

Monoisotopic Molecular Weight

764.479809092

IUPAC Name

Traditional Name

[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(SCC(N)C(O)=NCC(O)=O)C(O)CCCC(=O)OCC([H])=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C45H68N2O6S/c1-7-8-9-10-11-12-13-14-15-16-17-18-26-41(54-34-39(46)44(52)47-33-42(49)50)40(48)25-20-27-43(51)53-32-30-36(3)23-19-22-35(2)28-29-38-37(4)24-21-31-45(38,5)6/h11-12,14-19,22-23,26,28-30,39-41,48H,7-10,13,20-21,24-25,27,31-34,46H2,1-6H3,(H,47,52)(H,49,50)/b12-11-,15-14-,17-16+,23-19?,26-18+,29-28+,35-22?,36-30?

InChI Key

YETWHMUUSCQCQC-UCUUZIOMSA-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
Alpha peptide
Retinoid skeleton
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Alcohol
Primary amine
Organic nitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00029 g/L	ALOGPS
logP	4.79	ALOGPS
logP	6.86	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.44 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	235.38 m³·mol⁻¹	ChemAxon
Polarizability	92.56 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

HMDB0186563

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 2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid (CFc000166830)

MOL for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D MOL for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D SDF for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D-SDF for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

PDB for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D PDB for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

SMILES for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

INCHI for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

Structure for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D Structure for CFc000166830 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)