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Showing metabocard for 3-Nitrobenzaldehyde (HMDB0245945)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:23 UTC
Update Date2021-09-26 22:54:41 UTC
HMDB IDHMDB0245945
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Nitrobenzaldehyde
Description3-nitrobenzaldehyde belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring. Based on a literature review a significant number of articles have been published on 3-nitrobenzaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-nitrobenzaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Nitrobenzaldehyde 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 HMDB0245945 (3-Nitrobenzaldehyde)


  Mrv1533004241514202D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
Download

3D MOL for HMDB0245945 (3-Nitrobenzaldehyde)

HMDB0245945
     RDKit          3D
3-Nitrobenzaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.5401   -0.3715   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -0.9902    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.2865   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.0843   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    1.8053   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.1399   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.2337    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.9339    0.1283 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4529   -2.1797    0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.2120    0.0932 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0113   -0.9254    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -2.0830    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.6632   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    2.8640   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.6733   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.0142    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  3  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
 11 16  1  0
M  CHG  2   8   1  10  -1
M  END
Download

3D SDF for HMDB0245945 (3-Nitrobenzaldehyde)


  Mrv1533004241514202D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
HMDB0245945

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H

> <INCHI_KEY>
ZETIVVHRRQLWFW-UHFFFAOYSA-N

> <FORMULA>
C7H5NO3

> <MOLECULAR_WEIGHT>
151.121

> <EXACT_MASS>
151.026943025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.422406098764291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitrobenzaldehyde

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.6257323499999998

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1449027336926765

> <JCHEM_POLAR_SURFACE_AREA>
60.21

> <JCHEM_REFRACTIVITY>
38.962500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitrobenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245945 (3-Nitrobenzaldehyde)

HMDB0245945
     RDKit          3D
3-Nitrobenzaldehyde
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.5401   -0.3715   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -0.9902    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.2865   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.0843   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    1.8053   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.1399   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.2337    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.9339    0.1283 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4529   -2.1797    0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -0.2120    0.0932 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0113   -0.9254    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -2.0830    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.6632   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    2.8640   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.6733   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.0142    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  3  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
 11 16  1  0
M  CHG  2   8   1  10  -1
M  END
Download

PDB for HMDB0245945 (3-Nitrobenzaldehyde)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    3  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245945 (3-Nitrobenzaldehyde)

COMPND    HMDB0245945
HETATM    1  O1  UNL     1      -3.540  -0.372  -0.043  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.469  -0.990   0.030  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.199  -0.286  -0.001  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.222   1.084  -0.115  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.031   1.805  -0.149  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.190   1.140  -0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.219  -0.234   0.045  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.464  -0.934   0.128  1.00  0.00           N1+
HETATM    9  O2  UNL     1       2.453  -2.180   0.231  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.631  -0.212   0.093  1.00  0.00           O1-
HETATM   11  C7  UNL     1       0.011  -0.925   0.077  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.521  -2.083   0.119  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.140   1.663  -0.182  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.007   2.864  -0.236  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.133   1.673  -0.094  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.030  -2.014   0.167  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   11
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   11   16
END
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SMILES for HMDB0245945 (3-Nitrobenzaldehyde)

[O-][N+](=O)C1=CC=CC(C=O)=C1
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INCHI for HMDB0245945 (3-Nitrobenzaldehyde)

InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Meta-nitrobenzaldehydeMeSH
Chemical FormulaC7H5NO3
Average Molecular Weight151.121
Monoisotopic Molecular Weight151.026943025
IUPAC Name3-nitrobenzaldehyde
Traditional Name3-nitrobenzaldehyde
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=CC(C=O)=C1
InChI Identifier
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
InChI KeyZETIVVHRRQLWFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzaldehydes
Alternative Parents
Substituents
  • Nitrobenzaldehyde
  • Benzaldehyde
  • Nitroaromatic compound
  • Benzoyl
  • Aryl-aldehyde
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Aldehyde
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.48ALOGPS
logP1.63ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.96 m³·mol⁻¹ChemAxon
Polarizability13.42 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]+121.68330932474
DeepCCS[M-H]-119.39730932474
DeepCCS[M-2H]-154.52830932474
DeepCCS[M+Na]+128.98830932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.632859911
AllCCS[M-H]-124.432859911
AllCCS[M+Na-2H]-125.532859911
AllCCS[M+HCOO]-126.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Nitrobenzaldehyde[O-][N+](=O)C1=CC=CC(C=O)=C12470.1Standard polar33892256
3-Nitrobenzaldehyde[O-][N+](=O)C1=CC=CC(C=O)=C11290.5Standard non polar33892256
3-Nitrobenzaldehyde[O-][N+](=O)C1=CC=CC(C=O)=C11358.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-9600000000-e9447ff61d1dc87ad4892021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrobenzaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-708207b205dacd991b832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrobenzaldehyde 20V, Positive-QTOFsplash10-002f-0900000000-e514fb711457e262371b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrobenzaldehyde 40V, Positive-QTOFsplash10-002f-4900000000-fb20e9f45501562d309a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrobenzaldehyde 10V, Negative-QTOFsplash10-0udi-0900000000-2bcd8486344da822e8512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrobenzaldehyde 20V, Negative-QTOFsplash10-0udi-0900000000-cb279ce207fe5a37bda52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrobenzaldehyde 40V, Negative-QTOFsplash10-0udl-2900000000-2baf8a7caa839eb2eded2016-08-03Wishart 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 ID7169
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
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 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 ]