Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:32:55 UTC
Update Date2021-10-01 18:51:03 UTC
HMDB IDHMDB0246531
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitrobenzaldehyde
Description4-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 small amount of articles have been published on 4-nitrobenzaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrobenzaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-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
Thumb
Synonyms
ValueSource
p-NitrobenzaldehydeChEBI
4-Nitrobenzaldehyde, ion(1-), potassium saltMeSH
4-Nitrobenzaldehyde, ion(1-)MeSH
Para-nitrobenzaldehydeMeSH
4-Nitrobenzaldehyde, 1-(13)C-labeledMeSH
4-Nitrobenzaldehyde, aldehyde-(18)O-labeledMeSH
Chemical FormulaC7H5NO3
Average Molecular Weight151.1195
Monoisotopic Molecular Weight151.026943031
IUPAC Name4-nitrobenzaldehyde
Traditional Name4-nitrobenzaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChI KeyBXRFQSNOROATLV-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
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
logP1.45ALOGPS
logP1.63ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area62.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.97 m³·mol⁻¹ChemAxon
Polarizability13.43 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]+129.11530932474
DeepCCS[M-H]-125.28430932474
DeepCCS[M-2H]-162.60230932474
DeepCCS[M+Na]+138.14230932474
AllCCS[M+H]+130.332859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+134.632859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-128.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-NitrobenzaldehydeO=CC1=CC=C(C=C1)N(=O)=O2486.7Standard polar33892256
4-NitrobenzaldehydeO=CC1=CC=C(C=C1)N(=O)=O1316.5Standard non polar33892256
4-NitrobenzaldehydeO=CC1=CC=C(C=C1)N(=O)=O1362.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitrobenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9800000000-4c0e3d8ee2f18d632fc92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-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 - 4-Nitrobenzaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-d6541196e4cbdea36d552016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitrobenzaldehyde 20V, Positive-QTOFsplash10-002f-0900000000-01ee95c78d8df0d3892a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitrobenzaldehyde 40V, Positive-QTOFsplash10-002f-1900000000-59f49da0d398b9e442ef2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitrobenzaldehyde 10V, Negative-QTOFsplash10-0udi-0900000000-ae2b84fa8fc29c8975002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitrobenzaldehyde 20V, Negative-QTOFsplash10-0udi-0900000000-c222aa61f5ba8c62aaef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitrobenzaldehyde 40V, Negative-QTOFsplash10-0udl-2900000000-680021bfbdeb81bc1caa2016-08-03Wishart 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 ID526
KEGG Compound IDNot Available
BioCyc IDCPD-703
BiGG IDNot Available
Wikipedia Link4-Nitrobenzaldehyde
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID66926
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 ]

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
Accessory potassium channel protein which modulates the activity of the pore-forming alpha subunit. Alters functional properties of Kv1.4
Gene Name:
KCNAB2
Uniprot ID:
Q13303
Molecular weight:
40999.9
General function:
Not Available
Specific function:
Cytoplasmic potassium channel subunit that modulates the characteristics of the channel-forming alpha-subunits (PubMed:9763623, PubMed:21357749). Contributes to the regulation of nerve signaling, and prevents neuronal hyperexcitability (By similarity). Promotes expression of the pore-forming alpha subunits at the cell membrane, and thereby increases channel activity (PubMed:10896669, PubMed:16770729, PubMed:18003609, PubMed:21357749). Promotes potassium channel closure via a mechanism that does not involve physical obstruction of the channel pore (PubMed:21357749). Modulates the functional properties of KCNA4 (PubMed:9763623). Modulates the functional properties of KCNA5 (By similarity). Enhances KCNB2 channel activity (By similarity). Binds NADPH and has NADPH-dependent aldoketoreductase activity (PubMed:18672894, PubMed:21209188). Has broad substrate specificity and can catalyze the reduction of methylglyoxal, 9,10-phenanthrenequinone, prostaglandin J2, 4-nitrobenzaldehyde, 4-nitroacetophenone and 4-oxo-trans-2-nonenal (in vitro) (PubMed:18672894).
Gene Name:
KCNAB2
Uniprot ID:
P62483
Molecular weight:
41020.95