ChemFOnt: Showing chemical card for 12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid (CFc000154339)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:39:08 UTC

Chemfont ID

CFc000154339

Molecule Identification

Common Name

12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid

Definition

Based on a literature review very few articles have been published on 12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoate	Generator
12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-13-hydroxyoctadec-9-enoate	Generator
12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-13-hydroxyoctadec-9-enoic acid	Generator

Chemical Formula

C₂₈H₄₉N₃O₉S

Average Molecular Weight

603.77

Monoisotopic Molecular Weight

603.318951344

IUPAC Name

(9E)-12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid

Traditional Name

(9E)-12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid

CAS Registry Number

Not Available

SMILES

[H]C(CCCCCCCC(O)=O)=C([H])CC(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C(O)CCCCC

InChI Identifier

InChI=1S/C28H49N3O9S/c1-2-3-10-13-22(32)23(14-11-8-6-4-5-7-9-12-15-25(34)35)41-19-21(27(38)30-18-26(36)37)31-24(33)17-16-20(29)28(39)40/h8,11,20-23,32H,2-7,9-10,12-19,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,36,37)(H,39,40)/b11-8+

InChI Key

QMRJBFGARZWYLF-DHZHZOJOSA-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	0.0054 g/L	ALOGPS
logP	0.11	ALOGPS
logP	1.59	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.03	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	26	ChemAxon
Refractivity	157.16 m³·mol⁻¹	ChemAxon
Polarizability	68.08 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

HMDB0173931

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 12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid (CFc000154339)

MOL for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

3D MOL for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

3D SDF for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

3D-SDF for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

PDB for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

3D PDB for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

SMILES for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

INCHI for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

Structure for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)

3D Structure for CFc000154339 (12-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-13-hydroxyoctadec-9-enoic acid)