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Showing metabocard for Deferiprone (HMDB0250932)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:05:21 UTC
Update Date2021-09-26 23:02:40 UTC
HMDB IDHMDB0250932
Secondary Accession NumbersNone
Metabolite Identification
Common NameDeferiprone
DescriptionDeferiprone, also known as ferriprox, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. Based on a literature review a significant number of articles have been published on Deferiprone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deferiprone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deferiprone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250932 (Deferiprone)

  Mrv0541 12281214342D          

 10 10  0  0  0  0            999 V2000
    5.6100   -2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
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3D MOL for HMDB0250932 (Deferiprone)

HMDB0250932
     RDKit          3D
Deferiprone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.4930    1.8748   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.5217    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    0.3780    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    1.4902    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.9164    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -1.0411    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -2.0450    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.8253    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -0.5791   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -0.3515   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    2.4152    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    2.4373   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.8433   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    2.3965    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -3.0448    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -2.6579    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.3296   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.3503    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    0.0833   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0250932 (Deferiprone)

  Mrv0541 12281214342D          

 10 10  0  0  0  0            999 V2000
    5.6100   -2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250932

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=CC(=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3

> <INCHI_KEY>
TZXKOCQBRNJULO-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.1519

> <EXACT_MASS>
139.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.050352771655298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
0.6120479499999999

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818641989104988

> <JCHEM_PKA_STRONGEST_BASIC>
0.5184907947744267

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
40.6976

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ferriprox

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250932 (Deferiprone)

HMDB0250932
     RDKit          3D
Deferiprone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.4930    1.8748   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.5217    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    0.3780    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    1.4902    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.9164    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -1.0411    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -2.0450    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.8253    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -0.5791   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -0.3515   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    2.4152    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    2.4373   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.8433   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    2.3965    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -3.0448    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -2.6579    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.3296   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.3503    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    0.0833   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0250932 (Deferiprone)

HEADER    PROTEIN                                 28-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-DEC-12         0                                  
HETATM    1  N   UNK     0      10.472  -5.441   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.138  -4.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.138  -3.131   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.806  -4.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.806  -3.131   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.472  -2.361   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.472  -0.821   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.139  -2.361   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.139  -5.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.472  -6.981   0.000  0.00  0.00           C+0
CONECT    1    2    4   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    3    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0250932 (Deferiprone)

COMPND    HMDB0250932
HETATM    1  C1  UNL     1      -0.493   1.875  -0.070  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.092   0.522   0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.456   0.378   0.102  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.285   1.490   0.130  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.990  -0.916   0.172  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.246  -1.041   0.261  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.195  -2.045   0.147  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.164  -1.825   0.048  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.679  -0.579  -0.019  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.123  -0.352  -0.124  1.00  0.00           C  
HETATM   11  H1  UNL     1      -0.367   2.415   0.888  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.043   2.437  -0.874  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.560   1.843  -0.408  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.847   2.397   0.077  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.608  -3.045   0.200  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.852  -2.658   0.022  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.669  -1.330  -0.073  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.481   0.350   0.634  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.375   0.083  -1.117  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   14
CONECT    5    6    6    7
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10
CONECT   10   17   18   19
END
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SMILES for HMDB0250932 (Deferiprone)

CN1C=CC(=O)C(O)=C1C
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INCHI for HMDB0250932 (Deferiprone)

InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dimethyl-3-hydroxypyrid-4-oneChEBI
3-Hydroxy-1,2-dimethyl-4(1H)-pyridoneChEBI
FerriproxChEBI
L1 Oral chelateMeSH
1,2-Dimethyl-3-hydroxy-4-pyridinoneMeSH
1,2-Dimethyl-3-hydroxypyridin-4-oneMeSH
3-Hydroxy-1,2-dimethyl-4-pyridinoneMeSH
DMOHPOMeSH
HDMPP CPDMeSH
HDPPMeSH
1,2 Dimethyl 3 hydroxypyrid 4 oneMeSH
1,2 Dimethyl 3 hydroxypyridin 4 oneMeSH
1,2 Dimethyl 3 hydroxy 4 pyridinoneMeSH
3 Hydroxy 1,2 dimethyl 4 pyridinoneMeSH
HDMPPMeSH
Chemical FormulaC7H9NO2
Average Molecular Weight139.1519
Monoisotopic Molecular Weight139.063328537
IUPAC Name3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one
Traditional Nameferriprox
CAS Registry NumberNot Available
SMILES
CN1C=CC(=O)C(O)=C1C
InChI Identifier
InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
InChI KeyTZXKOCQBRNJULO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Dihydropyridine
  • Methylpyridine
  • Hydroxypyridine
  • Hydropyridine
  • Vinylogous amide
  • Heteroaromatic compound
  • Cyclic ketone
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08826
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2866
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDeferiprone
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID68554
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]