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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:07:34 UTC
Update Date2019-01-11 19:51:14 UTC
HMDB IDHMDB0036057
Secondary Accession Numbers
  • HMDB36057
Metabolite Identification
Common Name1H-Pyrrole-2-carboxaldehyde
Description1H-Pyrrole-2-carboxaldehyde is found in coffee and coffee products. 1H-Pyrrole-2-carboxaldehyde is a constituent of numerous plant species including tea, coffee and various legumes
Structure
Data?1547236274
Synonyms
ValueSource
1(H)-Pyrrole carboxaldehydeChEBI
1-Pyrrole-2-carboxaldehydeChEBI
1H-Pyrrole-2-carboxyaldehydeChEBI
2-Carboxaldehyde-1H-pyrroleChEBI
2-FormylpyrroleChEBI
2-PyrrolaldehydeChEBI
2-PyrrolcarbaldehydeChEBI
2-PyrrolecarbaldehydeChEBI
2-PyrrolecarboxaldehydeChEBI
2-PyrrolylcarboxaldehydeChEBI
alpha-PyrrolaldehydeChEBI
Pyrrol-2-carboxaldehydeChEBI
Pyrrole-2-aldehydeChEBI
Pyrrole-2-carbaldehydeChEBI
a-PyrrolaldehydeGenerator
α-pyrrolaldehydeGenerator
1( H)-Pyrrole carboxaldehydeHMDB
1H-Pyrrole-2-carbaldehydeHMDB
Pyrrole-2-carboxaldehydeHMDB
Pyrrole-2-carboxaldehyde (8ci)HMDB
Chemical FormulaC5H5NO
Average Molecular Weight95.0993
Monoisotopic Molecular Weight95.037113787
IUPAC Name1H-pyrrole-2-carbaldehyde
Traditional Namepyrrole-2-carboxaldehyde
CAS Registry Number1003-29-8
SMILES
O=CC1=CC=CN1
InChI Identifier
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChI KeyZSKGQVFRTSEPJT-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point50 - 51 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.64Not Available
Predicted Properties
PropertyValueSource
Water Solubility304 g/LALOGPS
logP0.52ALOGPS
logP0.69ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)14.21ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.28 m³·mol⁻¹ChemAxon
Polarizability9.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-5f2e8ffab711dbfed89aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-8b5ca5b4e63626d5b0c9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9000000000-b56e5fbfb2163d229a21JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-b40daf136319bc0639bfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-146097e8a420f5d9d128JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-fa12013eb915691d9b66JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-3d161254a77dfc3829c2JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014879
KNApSAcK IDNot Available
Chemspider ID13254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13854
PDB IDNot Available
ChEBI ID59978
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .