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Showing metabocard for 2-Nitrofuran (HMDB0245258)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:20:51 UTC
Update Date2021-09-26 22:53:37 UTC
HMDB IDHMDB0245258
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Nitrofuran
Description2-Nitrofuran, also known as ai3-23606, belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group. Based on a literature review a small amount of articles have been published on 2-Nitrofuran. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nitrofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nitrofuran 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 HMDB0245258 (2-Nitrofuran)


  Mrv1652309112100212D          

  8  8  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
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3D MOL for HMDB0245258 (2-Nitrofuran)

HMDB0245258
     RDKit          3D
2-Nitrofuran
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.7316    0.7618   -0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -0.0463   -0.1242 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6845   -1.0455    0.5510 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6052    0.0932   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.7217    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -0.2316    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.8696   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.0051   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.5905    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -0.5848    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.4907   -0.9123 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
  7  8  1  0
  8  4  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0245258 (2-Nitrofuran)


  Mrv1652309112100212D          

  8  8  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
HMDB0245258

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H

> <INCHI_KEY>
FUBFWTUFPGFHOJ-UHFFFAOYSA-N

> <FORMULA>
C4H3NO3

> <MOLECULAR_WEIGHT>
113.072

> <EXACT_MASS>
113.011292961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.13359557317593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitrofuran

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.142766534333333

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.265426686730954

> <JCHEM_POLAR_SURFACE_AREA>
56.28

> <JCHEM_REFRACTIVITY>
24.145200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofuran

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245258 (2-Nitrofuran)

HMDB0245258
     RDKit          3D
2-Nitrofuran
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.7316    0.7618   -0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -0.0463   -0.1242 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6845   -1.0455    0.5510 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6052    0.0932   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.7217    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -0.2316    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.8696   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.0051   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.5905    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -0.5848    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.4907   -0.9123 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
  7  8  1  0
  8  4  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0245258 (2-Nitrofuran)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+1
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O-1
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245258 (2-Nitrofuran)

COMPND    HMDB0245258
HETATM    1  O1  UNL     1       2.732   0.762  -0.764  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.043  -0.046  -0.124  1.00  0.00           N1+
HETATM    3  O2  UNL     1       2.684  -1.045   0.551  1.00  0.00           O1-
HETATM    4  C1  UNL     1       0.605   0.093  -0.114  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.288  -0.722   0.546  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.541  -0.232   0.287  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.377   0.870  -0.524  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.100   1.005  -0.721  1.00  0.00           O  
HETATM    9  H1  UNL     1      -0.060  -1.591   1.158  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.511  -0.585   0.618  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.188   1.491  -0.912  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    8
CONECT    5    6    9
CONECT    6    7    7   10
CONECT    7    8   11
END
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SMILES for HMDB0245258 (2-Nitrofuran)

[O-][N+](=O)C1=CC=CO1
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INCHI for HMDB0245258 (2-Nitrofuran)

InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-NitrofuranChEBI
AI3-23606Kegg
Chemical FormulaC4H3NO3
Average Molecular Weight113.072
Monoisotopic Molecular Weight113.011292961
IUPAC Name2-nitrofuran
Traditional Namenitrofuran
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=CO1
InChI Identifier
InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H
InChI KeyFUBFWTUFPGFHOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassNitrofurans
Direct ParentNitrofurans
Alternative Parents
Substituents
  • Nitroaromatic compound
  • 2-nitrofuran
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.17ALOGPS
logP1.14ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.15 m³·mol⁻¹ChemAxon
Polarizability9.13 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
DeepCCS[M+H]+115.65730932474
DeepCCS[M-H]-113.15730932474
DeepCCS[M-2H]-149.02130932474
DeepCCS[M+Na]+123.65130932474
AllCCS[M+H]+122.832859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+127.432859911
AllCCS[M+Na]+128.732859911
AllCCS[M-H]-114.432859911
AllCCS[M+Na-2H]-116.832859911
AllCCS[M+HCOO]-119.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Nitrofuran[O-][N+](=O)C1=CC=CO11496.7Standard polar33892256
2-Nitrofuran[O-][N+](=O)C1=CC=CO1935.5Standard non polar33892256
2-Nitrofuran[O-][N+](=O)C1=CC=CO1917.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nitrofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p9-9400000000-8db072a05c9491dfe4cc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nitrofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11372
KEGG Compound IDC14414
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrofuran
METLIN IDNot Available
PubChem Compound11865
PDB IDNot Available
ChEBI ID34890
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 ]