Np mrd loader

Showing NP-Card for Magnesium lactate (NP0338110)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:52:59 UTC
Updated at2024-09-11 13:52:59 UTC
NP-MRD IDNP0338110
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium lactate
Description Magnesium lactate was first documented in 2015 (PMID: 26433791). Based on a literature review a significant number of articles have been published on Magnesium lactate (PMID: 37012631) (PMID: 36608554) (PMID: 32460509) (PMID: 30269464) (PMID: 29638147) (PMID: 29256407).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338110 (Magnesium lactate)


  Mrv2104 05262316252D          

 13 10  0  0  0  0            999 V2000
   -0.3740    1.9303    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2089    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    0.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.7644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.6324    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  3   1  -1   7  -1  13   2
M  END
Download

3D MOL for NP0338110 (Magnesium lactate)

Download
3D SDF for NP0338110 (Magnesium lactate)

  Mrv2104 05262316252D          

 13 10  0  0  0  0            999 V2000
   -0.3740    1.9303    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2089    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    0.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.7644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.6324    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  3   1  -1   7  -1  13   2
M  END
> <DATABASE_ID>
NP0338110

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/2C3H6O3.Mg/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

> <INCHI_KEY>
OVGXLJDWSLQDRT-UHFFFAOYNA-L

> <FORMULA>
C6H10MgO6

> <MOLECULAR_WEIGHT>
202.445

> <EXACT_MASS>
202.03277974

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
7.644572411229381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis(2-hydroxypropanoate)

> <JCHEM_LOGP>
-0.47182951800000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.593508084825759

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.669649383241333

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
29.676900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
magnesium lactate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338110 (Magnesium lactate)
Download
PDB for NP0338110 (Magnesium lactate)
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      -0.698   3.603   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0       0.390   2.515   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.698   1.427   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.930   2.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.700   1.180   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.700   3.850   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.493  -1.427   0.000  0.00  0.00           O-1
HETATM    8  C   UNK     0       0.595  -2.515   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.493  -3.603   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.135  -2.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.905  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.905  -1.180   0.000  0.00  0.00           O+0
HETATM   13 Mg   UNK     0      -2.905   1.180   0.000  0.00  0.00          Mg+2
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8                                                            
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   20    0
END

Download
3D PDB for NP0338110 (Magnesium lactate)
Download
SMILES for NP0338110 (Magnesium lactate)
[Mg++].CC(O)C([O-])=O.CC(O)C([O-])=O
Download
INCHI for NP0338110 (Magnesium lactate)
InChI=1/2C3H6O3.Mg/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
Download
View in JSmol
Synonyms
ValueSource
Magnesium lactic acidGenerator
Chemical FormulaC6H10MgO6
Average Mass202.4450 Da
Monoisotopic Mass202.03278 Da
IUPAC Namemagnesium(2+) bis(2-hydroxypropanoate)
Traditional Namemagnesium lactate
CAS Registry NumberNot Available
SMILES
[Mg++].CC(O)C([O-])=O.CC(O)C([O-])=O
InChI Identifier
InChI=1/2C3H6O3.Mg/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
InChI KeyOVGXLJDWSLQDRT-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-0.47ChemAxon
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.68 m³·mol⁻¹ChemAxon
Polarizability7.64 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 IDC00051426  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMagnesium lactate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Airagnes G, Valter R, Ducoutumany G, Vansteene C, Trabut JB, Gorwood P, Dubertret C, Matta J, Charles-Nelson A, Limosin F: Magnesium in the treatment of alcohol withdrawal syndrome: a multicenter randomized controlled trial. Alcohol Alcohol. 2023 May 9;58(3):329-335. doi: 10.1093/alcalc/agad021. [PubMed:37012631  ] 
  2. Goncuoglu Tas N, Kocadagli T, Balagiannis DP, Gokmen V, Parker JK: Effect of salts on the formation of acrylamide, 5-hydroxymethylfurfural and flavour compounds in a crust-like glucose/wheat flour dough system during heating. Food Chem. 2023 Jun 1;410:135358. doi: 10.1016/j.foodchem.2022.135358. Epub 2022  Dec 29. [PubMed:36608554  ] 
  3. Almakaiev M, Vashchenko O, Sofronov D, Budianska L, Lisetski L: Investigation of thioctic acid, magnesium stearate and pyridoxine hydrochloride compatibility. Ceska Slov Farm. 2020 Winter;69(1):43-47. [PubMed:32460509  ] 
  4. Szajnar K, Znamirowska A, Kalicka D, Kuzniar P, Najgebauer-Lejko D: Quality of yogurt fortified with magnesium lactate. Acta Sci Pol Technol Aliment. 2018 Jul-Sep;17(3):247-255. doi:  10.17306/J.AFS.0575. [PubMed:30269464  ] 
  5. Dogterom P, Fu C, Legg T, Chiou YJ, Brandon S: The absolute bioavailability and the effect of food on a new magnesium lactate dihydrate extended-release caplet in healthy subjects. Drug Dev Ind Pharm. 2018 Sep;44(9):1481-1487. doi: 10.1080/03639045.2018.1464020.  Epub 2018 Apr 25. [PubMed:29638147  ] 
  6. Rodriguez-Ramirez M, Rodriguez-Moran M, Reyes-Romero MA, Guerrero-Romero F: Effect of oral magnesium supplementation on the transcription of TRPM6, TRPM7, and SLC41A1 in individuals newly diagnosed of pre-hypertension. A randomized, double-blind, placebo-controlled trial. Magnes Res. 2017 Aug 1;30(3):80-87. doi: 10.1684/mrh.2017.0426. [PubMed:29256407  ] 
  7. Walz FH, Gibis M, Schrey P, Herrmann K, Reichert CL, Hinrichs J, Weiss J: Inhibitory effect of phosphates on magnesium lactate efflorescence formation in dry-fermented sausages. Food Res Int. 2017 Oct;100(Pt 1):352-360. doi: 10.1016/j.foodres.2017.07.015.  Epub 2017 Jul 5. [PubMed:28873697  ] 
  8. Bujalska-Zadrozny M, Kulik K, Ordak M, Sasinowska-Motyl M, Gasinska E, de Corde A, Kowalczyk A, Sacharczuk M, Naruszewicz M: Micronized Organic Magnesium Salts Enhance Opioid Analgesia in Rats. PLoS One. 2016 Oct 28;11(10):e0161776. doi: 10.1371/journal.pone.0161776.  eCollection 2016. [PubMed:27792736  ] 
  9. Robinson CM, Karet Frankl FE: Magnesium lactate in the treatment of Gitelman syndrome: patient-reported outcomes. Nephrol Dial Transplant. 2017 Mar 1;32(3):508-512. doi: 10.1093/ndt/gfw019. [PubMed:26940126  ] 
  10. Wang Y, Cai D, Chen C, Wang Z, Qin P, Tan T: Efficient magnesium lactate production with in situ product removal by crystallization. Bioresour Technol. 2015 Dec;198:658-63. doi: 10.1016/j.biortech.2015.09.058. Epub  2015 Sep 26. [PubMed:26433791  ]