ChemFOnt: Showing chemical card for 11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid (CFc000153007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:06 UTC

Chemfont ID

CFc000153007

Molecule Identification

Common Name

11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid

Definition

Based on a literature review very few articles have been published on 11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoate	Generator
11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-12-hydroxyicosanoate	Generator
11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-12-hydroxyicosanoic acid	Generator

Chemical Formula

C₃₀H₅₅N₃O₉S

Average Molecular Weight

633.84

Monoisotopic Molecular Weight

633.365901537

IUPAC Name

11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid

Traditional Name

11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl}sulfanyl)-12-hydroxyicosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(O)C(CCCCCCCCCC(O)=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C30H55N3O9S/c1-2-3-4-5-9-12-15-24(34)25(16-13-10-7-6-8-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h22-25,34H,2-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)

InChI Key

VKMDLHJHGBQZOC-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
logP	0.65	ALOGPS
logP	2.83	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.04	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.33 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	165.24 m³·mol⁻¹	ChemAxon
Polarizability	73.44 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

HMDB0172599

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 11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid (CFc000153007)

MOL for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

3D MOL for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

3D SDF for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

3D-SDF for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

PDB for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

3D PDB for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

SMILES for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

INCHI for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

Structure for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)

3D Structure for CFc000153007 (11-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-12-hydroxyicosanoic acid)