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Showing metabocard for Iron(II) lactate (HMDB0303462)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:04:52 UTC
Update Date2021-09-24 02:04:52 UTC
HMDB IDHMDB0303462
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron(II) lactate
DescriptionNutrient supplement. May be used in infant formulas. Ferrous lactate, or iron(II) lactate, is a chemical compound consisting of one atom of iron (Fe2+) and two lactate anions. It has the chemical formula Fe(C3H5O3)2. It is used as a food additive with E number E585. It is an acidity regulator and colour retention agent, and is also used to fortify foods with iron.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303462 (Iron(II) lactate)


  Mrv0541 02241220042D          

 13 10  0  0  0  0            999 V2000
   -1.2642   -0.5529    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.2365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.9486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -0.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  3   1   2   2  -1   8  -1
M  END
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3D MOL for HMDB0303462 (Iron(II) lactate)

HMDB0303462
     RDKit          3D
Iron(II) lactate
 23 20  0  0  0  0  0  0  0  0999 V2000
   -0.8559   -0.8575    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.0650    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.7201   -0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    1.3203   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    2.2182   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    1.6744   -0.6320 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2707   -0.1581    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.2882    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    1.5493   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -0.6895   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.6149    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.7105   -1.1184 O   0  0  0  0  0  1  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
   -0.8200   -1.8470   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.2939   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.0031    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.1161    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.3101   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.0685   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.3774    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.6185   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.3697    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.7932   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
M  CHG  3   6  -1  12  -1  13   2
M  END
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3D SDF for HMDB0303462 (Iron(II) lactate)


  Mrv0541 02241220042D          

 13 10  0  0  0  0            999 V2000
   -1.2642   -0.5529    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.2365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.9486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -0.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  3   1   2   2  -1   8  -1
M  END
> <DATABASE_ID>
HMDB0303462

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
DKKCQDROTDCQOR-UHFFFAOYSA-L

> <FORMULA>
C6H10FeO6

> <MOLECULAR_WEIGHT>
233.985

> <EXACT_MASS>
233.982680185

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.649147146979996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion bis(2-hydroxypropanoate)

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
29.676900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion dilactate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303462 (Iron(II) lactate)

HMDB0303462
     RDKit          3D
Iron(II) lactate
 23 20  0  0  0  0  0  0  0  0999 V2000
   -0.8559   -0.8575    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.0650    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.7201   -0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    1.3203   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    2.2182   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    1.6744   -0.6320 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2707   -0.1581    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.2882    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    1.5493   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -0.6895   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.6149    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.7105   -1.1184 O   0  0  0  0  0  1  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
   -0.8200   -1.8470   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.2939   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.0031    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.1161    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.3101   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.0685   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.3774    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.6185   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.3697    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.7932   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
M  CHG  3   6  -1  12  -1  13   2
M  END
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PDB for HMDB0303462 (Iron(II) lactate)

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 Fe   UNK     0      -2.360  -1.032   0.000  0.00  0.00          Fe+2
HETATM    2  O   UNK     0      -2.360   0.441   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0      -1.327   1.327   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.148   1.474   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.950   3.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.622   2.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.441   3.836   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.032  -1.771   0.000  0.00  0.00           O-1
HETATM    9  C   UNK     0       0.295  -1.327   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.180  -0.148   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.950  -2.066   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.475  -2.361   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.032  -3.836   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    3    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    9   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   20    0
END
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3D PDB for HMDB0303462 (Iron(II) lactate)

COMPND    HMDB0303462
HETATM    1  C1  UNL     1      -0.856  -0.858   0.382  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.427  -0.065   0.164  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.137  -0.720  -0.839  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.088   1.320  -0.214  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.957   2.218  -0.162  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.179   1.674  -0.632  1.00  0.00           O1-
HETATM    7  C4  UNL     1      -1.271  -0.158   0.109  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.145   0.288   0.276  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.299   1.549  -0.289  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.126  -0.689  -0.236  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.333  -0.615   0.136  1.00  0.00           O  
HETATM   12  O6  UNL     1       0.816  -1.710  -1.118  1.00  0.00           O1-
HETATM   13 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE2+
HETATM   14  H1  UNL     1      -0.820  -1.847  -0.136  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.702  -0.294  -0.085  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.087  -1.003   1.443  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.026  -0.116   1.116  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.008  -0.310  -1.037  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.357  -1.068  -0.523  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.773  -0.377   1.085  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.889   0.618  -0.410  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.337   0.370   1.386  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.233   1.793  -0.414  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18
CONECT    4    5    5    6
CONECT    7    8   19   20   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   11   12
END
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SMILES for HMDB0303462 (Iron(II) lactate)

[Fe++].CC(O)C([O-])=O.CC(O)C([O-])=O
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INCHI for HMDB0303462 (Iron(II) lactate)

InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Iron(II) lactic acidGenerator
Chemical FormulaC6H10FeO6
Average Molecular Weight233.985
Monoisotopic Molecular Weight233.982680185
IUPAC Nameλ²-iron(2+) ion bis(2-hydroxypropanoate)
Traditional Nameλ²-iron(2+) ion dilactate
CAS Registry NumberNot Available
SMILES
[Fe++].CC(O)C([O-])=O.CC(O)C([O-])=O
InChI Identifier
InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
InChI KeyDKKCQDROTDCQOR-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid salts
Alternative Parents
Substituents
  • Secondary alcohol
  • Carboxylic acid salt
  • Organic transition metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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-0.42ALOGPS
logP-0.47ChemAxon
logS-0.15ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.68 m³·mol⁻¹ChemAxon
Polarizability7.65 ųChemAxon
Number of Rings0ChemAxon
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]+169.99932859911
AllCCS[M+H-H2O]+166.82732859911
AllCCS[M+Na]+173.78732859911
AllCCS[M+NH4]+172.94132859911
AllCCS[M-H]-134.22732859911
AllCCS[M+Na-2H]-136.37932859911
AllCCS[M+HCOO]-138.79232859911

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 IDFDB013684
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC17382
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron(II) lactate
METLIN IDNot Available
PubChem CompoundNot Available
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