ChemFOnt: Showing chemical card for (2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid (CFc000142824)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:49 UTC

Chemfont ID

CFc000142824

Molecule Identification

Common Name

(2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid

Definition

(2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic 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 (2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoate	Generator
(2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoate	Generator
(2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid	Generator

Chemical Formula

C₂₁H₃₁N₃O₁₀S

Average Molecular Weight

517.55

Monoisotopic Molecular Weight

517.173015384

IUPAC Name

(2E,4Z,6E)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid

Traditional Name

(2E,4Z,6E)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]C(C(O)C(C)(CO)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)=C([H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C21H31N3O10S/c1-21(12-25,15(26)6-4-2-3-5-7-17(28)29)35-11-14(19(32)23-10-18(30)31)24-16(27)9-8-13(22)20(33)34/h2-7,13-15,25-26H,8-12,22H2,1H3,(H,23,32)(H,24,27)(H,28,29)(H,30,31)(H,33,34)/b3-2-,6-4+,7-5+

InChI Key

MLOCLTCKNOIPIN-QFXLCQRPSA-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Thioether
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Organosulfur compound
Organic oxygen compound
Primary alcohol
Primary amine
Amine
Organopnictogen compound
Carbonyl group
Alcohol
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	0.04 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.1	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.56 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	128.64 m³·mol⁻¹	ChemAxon
Polarizability	52.27 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

HMDB0162416

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 (2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid (CFc000142824)

MOL for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

3D MOL for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

3D SDF for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

3D-SDF for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

PDB for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

3D PDB for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

SMILES for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

INCHI for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

Structure for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)

3D Structure for CFc000142824 ((2E,4Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8,10-dihydroxy-9-methyldeca-2,4,6-trienoic acid)