ChemFOnt: Showing chemical card for Dimerum acid (CFc000230904)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:50 UTC

Chemfont ID

CFc000230904

Molecule Identification

Common Name

Dimerum acid

Definition

N-(3-{5-[3-(N,5-dihydroxy-3-methylpent-2-enamido)propyl]-3,6-dihydroxy-2,5-dihydropyrazin-2-yl}propyl)-N,5-dihydroxy-3-methylpent-2-enamide belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle. Based on a literature review very few articles have been published on N-(3-{5-[3-(N,5-dihydroxy-3-methylpent-2-enamido)propyl]-3,6-dihydroxy-2,5-dihydropyrazin-2-yl}propyl)-N,5-dihydroxy-3-methylpent-2-enamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆N₄O₈

Average Molecular Weight

484.55

Monoisotopic Molecular Weight

484.253314135

IUPAC Name

N-(3-{5-[3-(N,5-dihydroxy-3-methylpent-2-enamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)-N,5-dihydroxy-3-methylpent-2-enamide

Traditional Name

N-(3-{5-[3-(N,5-dihydroxy-3-methylpent-2-enamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)-N,5-dihydroxy-3-methylpent-2-enamide

CAS Registry Number

Not Available

SMILES

CC(CCO)=CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)C=C(C)CCO)NC1=O

InChI Identifier

InChI=1S/C22H36N4O8/c1-15(7-11-27)13-19(29)25(33)9-3-5-17-21(31)24-18(22(32)23-17)6-4-10-26(34)20(30)14-16(2)8-12-28/h13-14,17-18,27-28,33-34H,3-12H2,1-2H3,(H,23,32)(H,24,31)

InChI Key

MKDKGLNKTMDNHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Cyclic carboximidic acids

Alternative Parents

Substituents

Cyclic carboximidic acid
Hydroxamic acid
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Carbonyl group
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-1.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.74 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	124.7 m³·mol⁻¹	ChemAxon
Polarizability	50.03 Å³	ChemAxon
Number of Rings	1	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

HMDB0251372

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

193620

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dimerum acid (CFc000230904)

MOL for CFc000230904 (Dimerum acid)

3D MOL for CFc000230904 (Dimerum acid)

3D SDF for CFc000230904 (Dimerum acid)

3D-SDF for CFc000230904 (Dimerum acid)

PDB for CFc000230904 (Dimerum acid)

3D PDB for CFc000230904 (Dimerum acid)

SMILES for CFc000230904 (Dimerum acid)

INCHI for CFc000230904 (Dimerum acid)

Structure for CFc000230904 (Dimerum acid)

3D Structure for CFc000230904 (Dimerum acid)