Np mrd loader

Showing NP-Card for Ferrous gluconate (NP0337060)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 09:05:47 UTC
Updated at2024-09-11 09:05:47 UTC
NP-MRD IDNP0337060
Secondary Accession NumbersNone
Natural Product Identification
Common NameFerrous gluconate
Description Ferrous gluconate was first documented in 2024 (PMID: 39109657). Based on a literature review a small amount of articles have been published on Ferrous gluconate (PMID: 39074892) (PMID: 38636240) (PMID: 38342425).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337060 (Ferrous gluconate)


  Mrv2104 05262311382D          

 27 24  0  0  0  0            999 V2000
    0.4951    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    1.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    1.4380    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9567    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -2.2866    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -1.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -0.6360    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  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
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3  10  -1  14   2  24  -1
M  END
Download

3D MOL for NP0337060 (Ferrous gluconate)

Download
3D SDF for NP0337060 (Ferrous gluconate)

  Mrv2104 05262311382D          

 27 24  0  0  0  0            999 V2000
    0.4951    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    1.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    1.4380    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9567    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -2.2866    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -1.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -0.6360    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  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
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3  10  -1  14   2  24  -1
M  END
> <DATABASE_ID>
NP0337060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
VRIVJOXICYMTAG-UHFFFAOYNA-L

> <FORMULA>
C12H22FeO14

> <MOLECULAR_WEIGHT>
446.139

> <EXACT_MASS>
446.035891

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.49898122948011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) bis(2,3,4,5,6-pentahydroxyhexanoate)

> <JCHEM_LOGP>
-3.4097443106666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.593710458724514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.388205574321856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) digluconate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337060 (Ferrous gluconate)
Download
PDB for NP0337060 (Ferrous gluconate)
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       0.924   0.396   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.924   1.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.395   2.684   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.395   4.268   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.804   0.396   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.804   1.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.124   2.772   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.532   2.068   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.621   1.188   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.621   2.684   0.000  0.00  0.00           O-1
HETATM   11  C   UNK     0       3.653   1.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.244   2.684   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.244   4.268   0.000  0.00  0.00           O+0
HETATM   14 Fe   UNK     0       0.924  -4.268   0.000  0.00  0.00          Fe+2
HETATM   15  O   UNK     0       0.748  -3.476   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.748  -1.980   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.571  -1.187   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.571   0.396   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.891  -3.476   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.891  -1.980   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.212  -1.187   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.621  -1.891   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.533  -2.684   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.533  -1.187   0.000  0.00  0.00           O-1
HETATM   25  C   UNK     0       3.476  -1.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.156  -1.187   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.156   0.396   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    3    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    9   10   12                                                  
CONECT   12    2   11   13                                                  
CONECT   13   12                                                            
CONECT   15   16                                                            
CONECT   16   15   17   26                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   17   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   25                                                            
CONECT   24   25                                                            
CONECT   25   23   24   26                                                  
CONECT   26   16   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   48    0
END

Download
3D PDB for NP0337060 (Ferrous gluconate)
Download
SMILES for NP0337060 (Ferrous gluconate)
[Fe++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
Download
INCHI for NP0337060 (Ferrous gluconate)
InChI=1/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
Download
View in JSmol
Synonyms
ValueSource
Ferrous gluconic acidGenerator
Chemical FormulaC12H22FeO14
Average Mass446.1390 Da
Monoisotopic Mass446.03589 Da
IUPAC Namelambda2-iron(2+) bis(2,3,4,5,6-pentahydroxyhexanoate)
Traditional Namelambda2-iron(2+) digluconate
CAS Registry NumberNot Available
SMILES
[Fe++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
InChI Identifier
InChI=1/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
InChI KeyVRIVJOXICYMTAG-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-3.4ChemAxon
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.28 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity49.11 m³·mol⁻¹ChemAxon
Polarizability16.5 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 LinkIron(II) gluconate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Lin J, Liu C, Bai R, Zhang C, Pang J, Liu Z, Ye X, Chen S, Liu X, Li H, Hu S: The effect of iron absorption in ferrous gluconate form from enriched rice flour using an in vitro digestion model and a Caco-2 cell model. Food Funct. 2024 Aug 27;15(17):8788-8796. doi: 10.1039/d4fo01441c. [PubMed:39109657  ] 
  2. Al Saud AA, AlRomaizan MR, Alkhunizan MA: Thrombocytopenia following iron repletion with ferrous gluconate. Saudi Med J. 2024 Aug;45(8):848-850. doi: 10.15537/smj.2024.45.8.20231003. [PubMed:39074892  ] 
  3. Jing W, Guo R, Zhu X, Peng S, Li H, Xu D, Hu L, Mo H: Ferrous gluconate triggers ferroptosis in Escherichia coli: Implications of lipid peroxidation and DNA damage. Microbiol Res. 2024 Jul;284:127711. doi: 10.1016/j.micres.2024.127711. Epub 2024  Apr 6. [PubMed:38636240  ] 
  4. Davis S, Parthun K, Friend DR: A nine-month repeat-dose intravaginal ring (Ovaprene) irritation study in sheep. Contraception. 2024 May;133:110387. doi: 10.1016/j.contraception.2024.110387.  Epub 2024 Feb 9. [PubMed:38342425  ]