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Showing metabocard for Iron(II) fumarate (HMDB0303472)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:09:17 UTC
Update Date2021-09-24 02:09:17 UTC
HMDB IDHMDB0303472
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron(II) fumarate
DescriptionIron(II) fumarate, also known as feostat or ferrum, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Iron(II) fumarate is a drug. Based on a literature review very few articles have been published on Iron(II) fumarate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303472 (Iron(II) fumarate)

  Mrv0541 02241219092D          

  9  7  0  0  0  0            999 V2000
    0.6327    0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    2.0846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.0846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8343   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.0102    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
M  CHG  3   6  -1   7  -1   9   2
M  END
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3D MOL for HMDB0303472 (Iron(II) fumarate)

HMDB0303472
     RDKit          3D
Iron(II) fumarate
 11  9  0  0  0  0  0  0  0  0999 V2000
    2.8366   -0.6843   -0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.0807    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.3741    0.4247 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5341   -0.3845   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.3958    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.1412   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -1.3279   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    0.6664    0.1519 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
    0.3564   -1.4044   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.4253    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4 10  1  0
  5 11  1  0
M  CHG  3   3  -1   8  -1   9   2
M  END
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3D SDF for HMDB0303472 (Iron(II) fumarate)

  Mrv0541 02241219092D          

  9  7  0  0  0  0            999 V2000
    0.6327    0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    2.0846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.0846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8343   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.0102    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
M  CHG  3   6  -1   7  -1   9   2
M  END
> <DATABASE_ID>
HMDB0303472

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;

> <INCHI_KEY>
PMVSDNDAUGGCCE-TYYBGVCCSA-L

> <FORMULA>
C4H2FeO4

> <MOLECULAR_WEIGHT>
169.901

> <EXACT_MASS>
169.930250685

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.6465250880558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion (2E)-but-2-enedioate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545732417201611

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
46.2812

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303472 (Iron(II) fumarate)

HMDB0303472
     RDKit          3D
Iron(II) fumarate
 11  9  0  0  0  0  0  0  0  0999 V2000
    2.8366   -0.6843   -0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.0807    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.3741    0.4247 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5341   -0.3845   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.3958    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.1412   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -1.3279   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    0.6664    0.1519 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
    0.3564   -1.4044   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.4253    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4 10  1  0
  5 11  1  0
M  CHG  3   3  -1   8  -1   9   2
M  END
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PDB for HMDB0303472 (Iron(II) fumarate)

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       1.181   0.416   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.877  -0.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.154   0.416   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.960  -0.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.516   0.695   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.516   3.891   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -1.877  -3.891   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      -7.157  -0.694   0.000  0.00  0.00           O+0
HETATM    9 Fe   UNK     0       7.157  -3.752   0.000  0.00  0.00          Fe+2
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   14    0
END
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3D PDB for HMDB0303472 (Iron(II) fumarate)

COMPND    HMDB0303472
HETATM    1  O1  UNL     1       2.837  -0.684  -0.159  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.884   0.081   0.049  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.145   1.374   0.425  1.00  0.00           O1-
HETATM    4  C2  UNL     1       0.534  -0.384  -0.103  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.526   0.396   0.107  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.856  -0.141  -0.066  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.040  -1.328  -0.410  1.00  0.00           O  
HETATM    8  O4  UNL     1      -2.951   0.666   0.152  1.00  0.00           O1-
HETATM    9 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE2+
HETATM   10  H1  UNL     1       0.356  -1.404  -0.400  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.384   1.425   0.405  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7    8
END
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SMILES for HMDB0303472 (Iron(II) fumarate)

[Fe++].[O-]C(=O)\C=C\C([O-])=O
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INCHI for HMDB0303472 (Iron(II) fumarate)

InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FeostatKegg
FerrumKegg
Iron(II) fumaric acidGenerator
IrconMeSH
Nephro-ferMeSH
FersadayMeSH
FervalMeSH
FerrocapMeSH
FersamalMeSH
GalferMeSH
FumarMeSH
PalaferMeSH
Rulofer NMeSH
Ferrous fumaric acidGenerator
Chemical FormulaC4H2FeO4
Average Molecular Weight169.901
Monoisotopic Molecular Weight169.930250685
IUPAC Nameλ²-iron(2+) ion (2E)-but-2-enedioate
Traditional Nameλ²-iron(2+) ion fumarate
CAS Registry NumberNot Available
SMILES
[Fe++].[O-]C(=O)\C=C\C([O-])=O
InChI Identifier
InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;
InChI KeyPMVSDNDAUGGCCE-TYYBGVCCSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Organic transition metal salt
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+152.78532859911
AllCCS[M+H-H2O]+149.28332859911
AllCCS[M+Na]+156.97932859911
AllCCS[M+NH4]+156.04132859911
AllCCS[M-H]-126.41332859911
AllCCS[M+Na-2H]-129.5732859911
AllCCS[M+HCOO]-133.06132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) fumarate 10V, Positive-QTOFsplash10-00dj-9800000000-56598ae1954dc5e4150a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) fumarate 20V, Positive-QTOFsplash10-00dj-9400000000-2ca3a81963eb1886542e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) fumarate 40V, Positive-QTOFsplash10-0ufr-9000000000-a54c9a73a639b1dfcedb2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) fumarate 10V, Negative-QTOFsplash10-014j-9600000000-56bcae6f6dc4f200581e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) fumarate 20V, Negative-QTOFsplash10-014j-9300000000-f42ebef0c0bca120b6c72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) fumarate 40V, Negative-QTOFsplash10-0gb9-9000000000-2fa9c97aa61f8852d6a92019-02-23Wishart LabView Spectrum
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 IDDBSALT000079
Phenol Explorer Compound IDNot Available
FooDB IDFDB014094
KNApSAcK IDNot Available
Chemspider ID10607713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron(II) fumarate
METLIN IDNot Available
PubChem Compound6433164
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1345591
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available