ChemFOnt: Showing chemical card for (2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid (CFc000154415)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:39:15 UTC

Chemfont ID

CFc000154415

Molecule Identification

Common Name

(2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid

Definition

(2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic 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 (2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioate	Generator
(2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioate	Generator
(2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid	Generator

Chemical Formula

C₂₄H₃₁N₃O₁₁S

Average Molecular Weight

569.58

Monoisotopic Molecular Weight

569.167930004

IUPAC Name

(2Z,4E,6E,10E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid

Traditional Name

(2Z,4E,6E,10E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H31N3O11S/c25-15(24(37)38)11-12-19(29)27-16(23(36)26-13-22(34)35)14-39-18(8-5-6-10-21(32)33)17(28)7-3-1-2-4-9-20(30)31/h1-10,15-18,28H,11-14,25H2,(H,26,36)(H,27,29)(H,30,31)(H,32,33)(H,34,35)(H,37,38)/b2-1+,7-3+,8-5+,9-4-,10-6-

InChI Key

BXXUAHGHWGWOFD-YFQPTCNISA-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
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Thia fatty acid
Hydroxy fatty acid
Fatty acyl
Amino acid
Secondary alcohol
Amino acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.011 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-1.9	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.63 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	144.53 m³·mol⁻¹	ChemAxon
Polarizability	56.91 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

HMDB0174007

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 (2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid (CFc000154415)

MOL for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

3D MOL for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

3D SDF for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

3D-SDF for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

PDB for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

3D PDB for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

SMILES for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

INCHI for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

Structure for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)

3D Structure for CFc000154415 ((2Z,4E,12Z)-9-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-8-hydroxytetradeca-2,4,6,10,12-pentaenedioic acid)