ChemFOnt: Showing chemical card for Dynorphin B (10-13) (CFc000008126)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:46 UTC

Chemfont ID

CFc000008126

Molecule Identification

Common Name

Dynorphin B (10-13)

Definition

3450

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lys-val-val-THR	HMDB
(2S,3S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxybutanoate	Generator

Chemical Formula

C₂₀H₃₉N₅O₆

Average Molecular Weight

445.5536

Monoisotopic Molecular Weight

445.290034005

IUPAC Name

(2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2,6-diaminohexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

Traditional Name

(2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2,6-diaminohexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

CAS Registry Number

None

SMILES

CC(C)[C@H](NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C20H39N5O6/c1-10(2)14(23-17(27)13(22)8-6-7-9-21)18(28)24-15(11(3)4)19(29)25-16(12(5)26)20(30)31/h10-16,26H,6-9,21-22H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t12-,13+,14-,15+,16-/m0/s1

InChI Key

VSLCIGXQLCYQTD-NPJQDHAYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Valine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Amino acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0012936)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.87 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	113.66 m³·mol⁻¹	ChemAxon
Polarizability	47.56 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

HMDB0012936

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029216

KNApSAcK ID

Not Available

Chemspider ID

30776665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481556

PDB ID

Not Available

ChEBI ID

169592

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dynorphin B (10-13) (CFc000008126)

MOL for CFc000008126 (Dynorphin B (10-13))

3D MOL for CFc000008126 (Dynorphin B (10-13))

3D SDF for CFc000008126 (Dynorphin B (10-13))

3D-SDF for CFc000008126 (Dynorphin B (10-13))

PDB for CFc000008126 (Dynorphin B (10-13))

3D PDB for CFc000008126 (Dynorphin B (10-13))

SMILES for CFc000008126 (Dynorphin B (10-13))

INCHI for CFc000008126 (Dynorphin B (10-13))

Structure for CFc000008126 (Dynorphin B (10-13))

3D Structure for CFc000008126 (Dynorphin B (10-13))