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Showing NP-Card for Ferrous ascorbate (NP0337869)

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Record Information
Version2.0
Created at2024-09-11 12:49:02 UTC
Updated at2024-09-11 12:49:03 UTC
NP-MRD IDNP0337869
Secondary Accession NumbersNone
Natural Product Identification
Common NameFerrous ascorbate
Description Ferrous ascorbate was first documented in 2024 (PMID: 39133426). Based on a literature review a small amount of articles have been published on Ferrous ascorbate (PMID: 38977742) (PMID: 38914965) (PMID: 38740692).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337869 (Ferrous ascorbate)


  Mrv2104 05262315212D          

 13 12  0  0  0  0            999 V2000
   -1.6081   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -0.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.2041    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1  13   2
M  END
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3D MOL for NP0337869 (Ferrous ascorbate)

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3D SDF for NP0337869 (Ferrous ascorbate)

  Mrv2104 05262315212D          

 13 12  0  0  0  0            999 V2000
   -1.6081   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -0.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.2041    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1  13   2
M  END
> <DATABASE_ID>
NP0337869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe++].OCC(O)C1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C6H8O6.Fe/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+2

> <INCHI_KEY>
AJQVDIKNFUCFFB-UHFFFAOYNA-N

> <FORMULA>
C6H8FeO6

> <MOLECULAR_WEIGHT>
231.968

> <EXACT_MASS>
231.965927

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.036189391312798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-1.9135588756666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.636541849971755

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.158950707960745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) C-level

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337869 (Ferrous ascorbate)
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PDB for NP0337869 (Ferrous ascorbate)
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      -3.002  -2.669   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.774  -1.743   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.925  -0.202   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.314   0.415   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.695   2.264   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.695   0.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.848   0.262   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.310  -1.282   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.310   4.114   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.848   2.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.771   1.494   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.314   1.494   0.000  0.00  0.00           O+0
HETATM   13 Fe   UNK     0       2.146  -4.114   0.000  0.00  0.00          Fe+2
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6   10                                                       
CONECT    6    3    5    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0337869 (Ferrous ascorbate)
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SMILES for NP0337869 (Ferrous ascorbate)
[Fe++].OCC(O)C1OC(=O)C(O)=C1O
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INCHI for NP0337869 (Ferrous ascorbate)
InChI=1/C6H8O6.Fe/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+2
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View in JSmol
Synonyms
ValueSource
Ferrous ascorbic acidGenerator
Chemical FormulaC6H8FeO6
Average Mass231.9680 Da
Monoisotopic Mass231.96593 Da
IUPAC Namelambda2-iron(2+) 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one
Traditional Namelambda2-iron(2+) C-level
CAS Registry NumberNot Available
SMILES
[Fe++].OCC(O)C1OC(=O)C(O)=C1O
InChI Identifier
InChI=1/C6H8O6.Fe/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+2
InChI KeyAJQVDIKNFUCFFB-UHFFFAOYNA-N
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-1.9ChemAxon
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.03 m³·mol⁻¹ChemAxon
Polarizability15.04 ųChemAxon
Number of Rings1ChemAxon
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 References
  1. Trivedi S, Kevlani V, Shah S: Ferrous ascorbate non-effervescent floating mini-caplets as an oral iron supplement. Drug Deliv Transl Res. 2024 Aug 12. doi: 10.1007/s13346-024-01691-x. [PubMed:39133426  ] 
  2. Jyothi GS, Shelatkar R, Kalavathy HR, Vaidya VG, Sisode M, Ganu G: A clinical study evaluating low dose ferrous fumarate vs. standard iron supplements in iron-deficient non-anemic to mild anemic adults. Sci Rep. 2024 Jul 8;14(1):15674. doi: 10.1038/s41598-024-65878-5. [PubMed:38977742  ] 
  3. Liu J, Liu S, Hui P, Teng S, Xie J, Sun Y: Ferrous ascorbate as a potential biomarker for diabetic retinopathy: a vitreous humour metabolomics study. BMC Ophthalmol. 2024 Jun 24;24(1):270. doi: 10.1186/s12886-024-03530-6. [PubMed:38914965  ] 
  4. Suva MA, Tirgar PR: Comparative evaluation of different oral iron salts in the management of iron deficiency anemia. Daru. 2024 Dec;32(2):485-494. doi: 10.1007/s40199-024-00517-y. Epub 2024 May 14. [PubMed:38740692  ]