ChemFOnt: Showing chemical card for (7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid (CFc000166833)

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

CFc000166833

Molecule Identification

Common Name

(7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid

Definition

(7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on (7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoate	Generator
(7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-5-(sulphooxy)icosa-7,9,11,14-tetraenoate	Generator
(7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-5-(sulphooxy)icosa-7,9,11,14-tetraenoic acid	Generator

Chemical Formula

C₂₅H₄₀N₂O₉S₂

Average Molecular Weight

576.72

Monoisotopic Molecular Weight

576.217523224

IUPAC Name

(7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid

Traditional Name

(7E,9E,11Z,14Z)-6-{[2-amino-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-5-(sulfooxy)icosa-7,9,11,14-tetraenoic 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(CCCC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C25H40N2O9S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(37-19-20(26)25(32)27-18-24(30)31)21(36-38(33,34)35)15-14-17-23(28)29/h6-7,9-13,16,20-22H,2-5,8,14-15,17-19,26H2,1H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34,35)/b7-6-,10-9-,12-11+,16-13+

InChI Key

LMVIVBLFBXLULR-UTCFTNDSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Long-chain fatty acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Sulfated fatty acid
Alpha-amino acid or derivatives
Thia fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Amino acid
Amino acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	0.75	ALOGPS
logP	3.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.81 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	150.94 m³·mol⁻¹	ChemAxon
Polarizability	61.5 Å³	ChemAxon
Number of Rings	0	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

HMDB0186566

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 (7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid (CFc000166833)

MOL for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

3D MOL for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

3D SDF for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

3D-SDF for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

PDB for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

3D PDB for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

SMILES for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

INCHI for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

Structure for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)

3D Structure for CFc000166833 ((7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-(sulfooxy)icosa-7,9,11,14-tetraenoic acid)