ChemFOnt: Showing chemical card for 21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid (CFc000155189)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:27 UTC

Chemfont ID

CFc000155189

Molecule Identification

Common Name

21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid

Definition

Based on a literature review very few articles have been published on 21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoate	Generator
21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-22-hydroxytriacontanoate	Generator
21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-22-hydroxytriacontanoic acid	Generator

Chemical Formula

C₄₀H₇₅N₃O₉S

Average Molecular Weight

774.11

Monoisotopic Molecular Weight

773.522402181

IUPAC Name

21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid

Traditional Name

21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl}sulfanyl)-22-hydroxytriacontanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H75N3O9S/c1-2-3-4-5-19-22-25-34(44)35(53-31-33(39(50)42-30-38(48)49)43-36(45)29-28-32(41)40(51)52)26-23-20-17-15-13-11-9-7-6-8-10-12-14-16-18-21-24-27-37(46)47/h32-35,44H,2-31,41H2,1H3,(H,42,50)(H,43,45)(H,46,47)(H,48,49)(H,51,52)

InChI Key

ZRLBEEHJXQYNCQ-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	0.0008 g/L	ALOGPS
logP	3.1	ALOGPS
logP	7.28	ChemAxon
logS	-6	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	39	ChemAxon
Refractivity	211.25 m³·mol⁻¹	ChemAxon
Polarizability	94.82 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

HMDB0174781

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 21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid (CFc000155189)

MOL for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

3D MOL for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

3D SDF for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

3D-SDF for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

PDB for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

3D PDB for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

SMILES for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

INCHI for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

Structure for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)

3D Structure for CFc000155189 (21-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-22-hydroxytriacontanoic acid)