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Showing NP-Card for Magnesium fumarate (NP0338492)

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Record Information
Version2.0
Created at2024-09-11 15:44:18 UTC
Updated at2024-09-11 15:44:19 UTC
NP-MRD IDNP0338492
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium fumarate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338492 (Magnesium fumarate)


  Mrv0541 02241221132D          

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    5.4214    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3589    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  3   1   2   2  -1   8  -1
M  END
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3D MOL for NP0338492 (Magnesium fumarate)

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3D SDF for NP0338492 (Magnesium fumarate)

  Mrv0541 02241221132D          

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    5.4214    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3589    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  3   1   2   2  -1   8  -1
M  END
> <DATABASE_ID>
NP0338492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].[O-]C(=O)\C=C/C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4.Mg/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1-;

> <INCHI_KEY>
QUIOHQITLKCGNW-ODZAUARKSA-L

> <FORMULA>
C4H2MgO4

> <MOLECULAR_WEIGHT>
138.361

> <EXACT_MASS>
137.98035045

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.537456667341626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion (2Z)-but-2-enedioate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.912485134930333

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0457324172016107

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
46.281200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion maleate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338492 (Magnesium fumarate)
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PDB for NP0338492 (Magnesium fumarate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Mg   UNK     0       0.000   0.000   0.000  0.00  0.00          Mg+2
HETATM    2  O   UNK     0      10.120   0.000   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       8.580   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.810   1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.810  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.270  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.500   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.960   0.000   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       6.270   1.334   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   14    0
END

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3D PDB for NP0338492 (Magnesium fumarate)
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SMILES for NP0338492 (Magnesium fumarate)
[Mg++].[O-]C(=O)\C=C/C([O-])=O
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INCHI for NP0338492 (Magnesium fumarate)
InChI=1S/C4H4O4.Mg/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1-;
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Synonyms
ValueSource
Magnesium fumaric acidGenerator
Chemical FormulaC4H2MgO4
Average Mass138.3610 Da
Monoisotopic Mass137.98035 Da
IUPAC Namemagnesium(2+) ion (2Z)-but-2-enedioate
Traditional Namemagnesium(2+) ion maleate
CAS Registry NumberNot Available
SMILES
[Mg++].[O-]C(=O)\C=C/C([O-])=O
InChI Identifier
InChI=1S/C4H4O4.Mg/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1-;
InChI KeyQUIOHQITLKCGNW-ODZAUARKSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.93ALOGPS
logP-0.041ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.28 m³·mol⁻¹ChemAxon
Polarizability8.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017289  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6916004  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available