ChemFOnt: Showing chemical card for beta-Casomorphin (1-6) (CFc000040620)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:12 UTC

Chemfont ID

CFc000040620

Molecule Identification

Common Name

beta-Casomorphin (1-6)

Definition

This compound belongs to the family of Peptides. These 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.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Casomorphin (1-6)	Generator
Β-casomorphin (1-6)	Generator

Chemical Formula

C₃₈H₅₀N₆O₁₀

Average Molecular Weight

750.8378

Monoisotopic Molecular Weight

750.35884185

IUPAC Name

(2S)-1-[(2S)-2-{[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/t26-,27+,28+,29-,30+,32-/m1/s1

InChI Key

WUHXJZCLFYNVBB-QNLYJVETSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Sesquiterpenoid
Farsesane sesquiterpenoid
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Organic pyrophosphate
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
N-substituted imidazole
Pyrimidine
Phosphoric acid ester
Monosaccharide
Imidolactam
Organic phosphoric acid derivative
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Carbothioic s-ester
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Thiocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organosulfur compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Amine
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Primary amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060168)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	0.28	ALOGPS
logP	0.74	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	259.24 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	194.93 m³·mol⁻¹	ChemAxon
Polarizability	76.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0060168

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

131769861

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-Casomorphin (1-6) (CFc000040620)

MOL for CFc000040620 (beta-Casomorphin (1-6))

3D MOL for CFc000040620 (beta-Casomorphin (1-6))

3D SDF for CFc000040620 (beta-Casomorphin (1-6))

3D-SDF for CFc000040620 (beta-Casomorphin (1-6))

PDB for CFc000040620 (beta-Casomorphin (1-6))

3D PDB for CFc000040620 (beta-Casomorphin (1-6))

SMILES for CFc000040620 (beta-Casomorphin (1-6))

INCHI for CFc000040620 (beta-Casomorphin (1-6))

Structure for CFc000040620 (beta-Casomorphin (1-6))

3D Structure for CFc000040620 (beta-Casomorphin (1-6))