Np mrd loader

Showing NP-Card for Manganese citrate (NP0338038)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:33:55 UTC
Updated at2024-09-11 13:33:55 UTC
NP-MRD IDNP0338038
Secondary Accession NumbersNone
Natural Product Identification
Common NameManganese citrate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338038 (Manganese citrate)


  Mrv0541 02241219302D          

 14 12  0  0  0  0            999 V2000
    1.6267   -0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.8493    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0338038 (Manganese citrate)

Download
3D SDF for NP0338038 (Manganese citrate)

  Mrv0541 02241219302D          

 14 12  0  0  0  0            999 V2000
    1.6267   -0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.8493    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mn].OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Mn/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);

> <INCHI_KEY>
OKOYFIHZDKMHAM-UHFFFAOYSA-N

> <FORMULA>
C6H8MnO7

> <MOLECULAR_WEIGHT>
247.0616

> <EXACT_MASS>
246.965052246

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.507978687108741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid manganese

> <JCHEM_LOGP>
-1.3226874519999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
citric acid manganese

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338038 (Manganese citrate)
Download
PDB for NP0338038 (Manganese citrate)
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  O   UNK     0       3.037  -1.147   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.656  -1.608   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.275  -0.688   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.275   0.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.257   0.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.180  -0.535   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.718  -2.069   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.502  -3.143   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.809   0.844   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.348   3.452   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.121   2.379   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.257   3.147   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.712  -0.381   0.000  0.00  0.00           O+0
HETATM   14 Mn   UNK     0       3.712  -3.452   0.000  0.00  0.00          Mn+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10   11                                                            
CONECT   11    4   10   12                                                  
CONECT   12   11                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   24    0
END

Download
3D PDB for NP0338038 (Manganese citrate)
Download
SMILES for NP0338038 (Manganese citrate)
[Mn].OC(=O)CC(O)(CC(O)=O)C(O)=O
Download
INCHI for NP0338038 (Manganese citrate)
InChI=1S/C6H8O7.Mn/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
Download
View in JSmol
Synonyms
ValueSource
Manganese citric acidGenerator
Chemical FormulaC6H8MnO7
Average Mass247.0616 Da
Monoisotopic Mass246.96505 Da
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid manganese
Traditional Namecitric acid manganese
CAS Registry NumberNot Available
SMILES
[Mn].OC(=O)CC(O)(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H8O7.Mn/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
InChI KeyOKOYFIHZDKMHAM-UHFFFAOYSA-N
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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTricarboxylic acids and derivatives  
Direct ParentTricarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
    • 

  • Hydroxy acid
    • 

  • Alpha-hydroxy acid
    • 

  • Tertiary alcohol
    • 

  • Organic transition metal salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP-1.3ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.62 m³·mol⁻¹ChemAxon
Polarizability15.51 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 IDFDB017294  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87096606  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available