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Showing NP-Card for (±)-Glycerol 1-monophosphate Mn salt (1:1) (NP0336789)

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Record Information
Version2.0
Created at2024-09-11 07:50:00 UTC
Updated at2024-09-11 07:50:00 UTC
NP-MRD IDNP0336789
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-Glycerol 1-monophosphate Mn salt (1:1)
Description Based on a literature review very few articles have been published on (±)-Glycerol 1-monophosphate Mn salt (1:1).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336789 ((±)-Glycerol 1-monophosphate Mn salt (1:1))


  Mrv2104 05262310222D          

 11  9  0  0  0  0            999 V2000
   -0.3327   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.2368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.2175    0.0000 Mn  0  2  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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  3   3  -1   4  -1  11   2
M  END
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3D MOL for NP0336789 ((±)-Glycerol 1-monophosphate Mn salt (1:1))

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3D SDF for NP0336789 ((±)-Glycerol 1-monophosphate Mn salt (1:1))

  Mrv2104 05262310222D          

 11  9  0  0  0  0            999 V2000
   -0.3327   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.2368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.2368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.2175    0.0000 Mn  0  2  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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  3   3  -1   4  -1  11   2
M  END
> <DATABASE_ID>
NP0336789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mn++].OCC(O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C3H9O6P.Mn/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2

> <INCHI_KEY>
CQQGLXZHXDHSJD-UHFFFAOYNA-L

> <FORMULA>
C3H7MnO6P

> <MOLECULAR_WEIGHT>
224.995

> <EXACT_MASS>
224.936069

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.931555203726349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) 3-(phosphonatooxy)propane-1,2-diol

> <JCHEM_LOGP>
-1.9625800539999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.533552281214722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
29.145599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
manganese glycerophosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336789 ((±)-Glycerol 1-monophosphate Mn salt (1:1))
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PDB for NP0336789 ((±)-Glycerol 1-monophosphate Mn salt (1:1))
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  O   UNK     0      -0.621  -3.849   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      -0.621  -2.309   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -2.161  -2.309   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.919  -2.309   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -0.621  -0.769   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.956  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.956   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.291   2.309   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.291   3.849   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.621   2.309   0.000  0.00  0.00           O+0
HETATM   11 Mn   UNK     0       3.291  -2.273   0.000  0.00  0.00          Mn+2
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   18    0
END

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3D PDB for NP0336789 ((±)-Glycerol 1-monophosphate Mn salt (1:1))
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SMILES for NP0336789 ((±)-Glycerol 1-monophosphate Mn salt (1:1))
[Mn++].OCC(O)COP([O-])([O-])=O
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INCHI for NP0336789 ((±)-Glycerol 1-monophosphate Mn salt (1:1))
InChI=1/C3H9O6P.Mn/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2
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Synonyms
ValueSource
(±)-glycerol 1-monophosphoric acid MN salt (1:1)Generator
Chemical FormulaC3H7MnO6P
Average Mass224.9950 Da
Monoisotopic Mass224.93607 Da
IUPAC Namemanganese(2+) 3-(phosphonatooxy)propane-1,2-diol
Traditional Namemanganese glycerophosphate
CAS Registry NumberNot Available
SMILES
[Mn++].OCC(O)COP([O-])([O-])=O
InChI Identifier
InChI=1/C3H9O6P.Mn/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2
InChI KeyCQQGLXZHXDHSJD-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-2ChemAxon
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.88 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.15 m³·mol⁻¹ChemAxon
Polarizability12.93 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available