Np mrd loader

Showing NP-Card for (±)-Glycerol 1-monophosphate Mg salt (1:1) (NP0337091)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 09:15:19 UTC
Updated at2024-09-11 09:15:19 UTC
NP-MRD IDNP0337091
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-Glycerol 1-monophosphate Mg salt (1:1)
Description Based on a literature review very few articles have been published on (±)-Glycerol 1-monophosphate Mg salt (1:1).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337091 ((±)-Glycerol 1-monophosphate Mg salt (1:1))


  Mrv2104 05262311472D          

 11  9  0  0  0  0            999 V2000
   -0.7122   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.7837    0.0000 Mg  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
Download

3D MOL for NP0337091 ((±)-Glycerol 1-monophosphate Mg salt (1:1))

Download
3D SDF for NP0337091 ((±)-Glycerol 1-monophosphate Mg salt (1:1))

  Mrv2104 05262311472D          

 11  9  0  0  0  0            999 V2000
   -0.7122   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.7837    0.0000 Mg  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>
NP0337091

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
BHJKUVVFSKEBEX-UHFFFAOYNA-L

> <FORMULA>
C3H7MgO6P

> <MOLECULAR_WEIGHT>
194.362

> <EXACT_MASS>
193.98306664

> <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>
magnesium(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>
magnesium 1-glycerophosphate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337091 ((±)-Glycerol 1-monophosphate Mg salt (1:1))
Download
PDB for NP0337091 ((±)-Glycerol 1-monophosphate Mg 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      -1.329  -3.850   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      -1.329  -2.310   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -2.869  -2.310   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.210  -2.310   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.329  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.664   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.664   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.996   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.996   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.329   2.310   0.000  0.00  0.00           O+0
HETATM   11 Mg   UNK     0       3.996  -1.463   0.000  0.00  0.00          Mg+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

Download
3D PDB for NP0337091 ((±)-Glycerol 1-monophosphate Mg salt (1:1))
Download
SMILES for NP0337091 ((±)-Glycerol 1-monophosphate Mg salt (1:1))
[Mg++].OCC(O)COP([O-])([O-])=O
Download
INCHI for NP0337091 ((±)-Glycerol 1-monophosphate Mg salt (1:1))
InChI=1/C3H9O6P.Mg/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2
Download
View in JSmol
Synonyms
ValueSource
(±)-glycerol 1-monophosphoric acid MG salt (1:1)Generator
Chemical FormulaC3H7MgO6P
Average Mass194.3620 Da
Monoisotopic Mass193.98307 Da
IUPAC Namemagnesium(2+) 3-(phosphonatooxy)propane-1,2-diol
Traditional Namemagnesium 1-glycerophosphate
CAS Registry NumberNot Available
SMILES
[Mg++].OCC(O)COP([O-])([O-])=O
InChI Identifier
InChI=1/C3H9O6P.Mg/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2
InChI KeyBHJKUVVFSKEBEX-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