NP-MRD: Showing NP-Card for Zinc methionine sulfate (NP0338458)

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Record Information

Version

2.0

Created at

2024-09-11 15:34:16 UTC

Updated at

2024-09-11 15:34:16 UTC

NP-MRD ID

NP0338458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zinc methionine sulfate

Description

Zinc methionine sulfate belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Zinc methionine sulfate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318062D          

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.2292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6583    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.4833    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  CHG  3   1   2  11  -1  13  -1
M  END
> <DATABASE_ID>
NP0338458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Zn++].[O-]S([O-])(=O)=O.CSCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2

> <INCHI_KEY>
ROUREIAZUKQVBD-UHFFFAOYNA-L

> <FORMULA>
C5H11NO6S2Zn

> <MOLECULAR_WEIGHT>
310.64

> <EXACT_MASS>
308.931921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
15.581006341376789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) 2-amino-4-(methylsulfanyl)butanoic acid sulfate

> <JCHEM_LOGP>
-2.189326616871282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5319210041042344

> <JCHEM_PKA_STRONGEST_BASIC>
9.502323343916569

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
37.586000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) methionin sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1 Zn   UNK     0       0.000   0.000   0.000  0.00  0.00          Zn+2
HETATM    2  O   UNK     0       3.740  -0.342   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.074   0.428   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.074   1.968   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.407  -0.342   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.407  -1.882   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.741   0.428   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.075  -0.342   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      10.408   0.428   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      11.742  -0.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -4.962   0.000  0.00  0.00           O-1
HETATM   12  S   UNK     0       0.000  -6.502   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       1.540  -6.502   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       0.000  -8.042   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.540  -6.502   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   24    0
END

View in JSmol

Synonyms

Value	Source
Zinc methionine sulfuric acid	Generator
Zinc methionine sulphate	Generator
Zinc methionine sulphuric acid	Generator

Chemical Formula

C₅H₁₁NO₆S₂Zn

Average Mass

310.6400 Da

Monoisotopic Mass

308.93192 Da

IUPAC Name

zinc(2+) 2-amino-4-(methylsulfanyl)butanoic acid sulfate

Traditional Name

zinc(2+) methionin sulfate

CAS Registry Number

Not Available

SMILES

[Zn++].[O-]S([O-])(=O)=O.CSCCC(N)C(O)=O

InChI Identifier

InChI=1/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2

InChI Key

ROUREIAZUKQVBD-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
Alpha-amino acid
Thia fatty acid
Fatty acid
Fatty acyl
Organic sulfate salt
Organic sulfuric acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Dialkylthioether
Organic transition metal salt
Carbonyl group
Amine
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
Organic salt
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.2	ChemAxon
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.59 m³·mol⁻¹	ChemAxon
Polarizability	15.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Showing NP-Card for Zinc methionine sulfate (NP0338458)

MOL for NP0338458 (Zinc methionine sulfate)

3D MOL for NP0338458 (Zinc methionine sulfate)

3D SDF for NP0338458 (Zinc methionine sulfate)

3D-SDF for NP0338458 (Zinc methionine sulfate)

PDB for NP0338458 (Zinc methionine sulfate)

3D PDB for NP0338458 (Zinc methionine sulfate)

SMILES for NP0338458 (Zinc methionine sulfate)

INCHI for NP0338458 (Zinc methionine sulfate)

Structure for NP0338458 (Zinc methionine sulfate)

3D Structure for NP0338458 (Zinc methionine sulfate)