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Showing metabocard for Ferrous ascorbate (HMDB0303656)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:36:43 UTC
Update Date2021-09-24 03:36:43 UTC
HMDB IDHMDB0303656
Secondary Accession NumbersNone
Metabolite Identification
Common NameFerrous ascorbate
DescriptionFerrous ascorbate belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Ferrous ascorbate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Ferrous ascorbate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303656 (Ferrous ascorbate)

  Mrv0541 02241218562D          

 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 HMDB0303656 (Ferrous ascorbate)

HMDB0303656
     RDKit          3D
Ferrous ascorbate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5579    2.5248    1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.6407    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.6698   -0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.4647   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -0.1831   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.3863   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.5002    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.6516    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.3725   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.6902   -0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.3202    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.1644    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
   -0.3164    0.6547   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.4890   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -1.2521   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.9320    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -1.2048    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    1.3376    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -2.3072    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.2396    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 12 21  1  0
M  CHG  1  13   2
M  END
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3D SDF for HMDB0303656 (Ferrous ascorbate)

  Mrv0541 02241218562D          

 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>
HMDB0303656

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/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-UHFFFAOYSA-N

> <FORMULA>
C6H8FeO6

> <MOLECULAR_WEIGHT>
231.969

> <EXACT_MASS>
231.967030121

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.03618939131739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion 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>
11.197701448341187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917442787388

> <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>
λ²-iron(2+) ion C-level

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303656 (Ferrous ascorbate)

HMDB0303656
     RDKit          3D
Ferrous ascorbate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5579    2.5248    1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.6407    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.6698   -0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.4647   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -0.1831   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.3863   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.5002    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.6516    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.3725   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.6902   -0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.3202    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -0.1644    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
   -0.3164    0.6547   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.4890   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -1.2521   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.9320    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -1.2048    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    1.3376    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -2.3072    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.2396    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 12 21  1  0
M  CHG  1  13   2
M  END
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PDB for HMDB0303656 (Ferrous ascorbate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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 HMDB0303656 (Ferrous ascorbate)

COMPND    HMDB0303656
HETATM    1  O1  UNL     1      -1.558   2.525   1.553  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.152   1.641   0.753  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.136   1.670  -0.168  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.069   0.465  -0.811  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.288  -0.183  -0.838  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.149  -1.386  -1.530  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.811  -0.500   0.536  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.980   0.652   1.298  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.117  -0.372  -0.249  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.458  -1.690  -0.571  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.754   0.320   0.671  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.839  -0.164   1.436  1.00  0.00           O  
HETATM   13 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE2+
HETATM   14  H1  UNL     1      -0.316   0.655  -1.902  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.985   0.489  -1.331  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.277  -1.252  -2.486  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.833  -0.932   0.397  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.208  -1.205   1.104  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.468   1.338   0.759  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.837  -2.307   0.131  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.762   0.240   1.250  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5    9   14
CONECT    5    6    7   15
CONECT    6   16
CONECT    7    8   17   18
CONECT    8   19
CONECT    9   10   11   11
CONECT   10   20
CONECT   11   12
CONECT   12   21
END
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SMILES for HMDB0303656 (Ferrous ascorbate)

[Fe++].OCC(O)C1OC(=O)C(O)=C1O
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INCHI for HMDB0303656 (Ferrous ascorbate)

InChI=1S/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 JSmolView Stereo Labels
Synonyms
ValueSource
Ferrous ascorbic acidGenerator
Chemical FormulaC6H8FeO6
Average Molecular Weight231.969
Monoisotopic Molecular Weight231.967030121
IUPAC Nameλ²-iron(2+) ion 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one
Traditional Nameλ²-iron(2+) ion C-level
CAS Registry NumberNot Available
SMILES
[Fe++].OCC(O)C1OC(=O)C(O)=C1O
InChI Identifier
InChI=1S/C6H8O6.Fe/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+2
InChI KeyAJQVDIKNFUCFFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 1,2-diol
  • Carboxylic acid ester
  • Enediol
  • Secondary alcohol
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organic transition metal salt
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic cation
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)4.36ChemAxon
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+175.19432859911
AllCCS[M+H-H2O]+171.81732859911
AllCCS[M+Na]+179.22832859911
AllCCS[M+NH4]+178.32832859911
AllCCS[M-H]-134.65532859911
AllCCS[M+Na-2H]-135.89432859911
AllCCS[M+HCOO]-137.32532859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017533
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157010089
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available