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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:19 UTC
Update Date2019-01-11 19:38:43 UTC
HMDB IDHMDB0029737
Secondary Accession Numbers
  • HMDB29737
Metabolite Identification
Common Name1H-Indole-3-carboxaldehyde
Description1H-Indole-3-carboxaldehyde is found in barley. 1H-Indole-3-carboxaldehyde is found in barley and tomato seedlings and cotto
Structure
Data?1547235523
Synonyms
ValueSource
Indole-3-carbaldehydeKegg
1H-Indole-3-carbaldehydeHMDB
1H-Indole-3-carboxaldehdeHMDB
3-FormylindoleHMDB
3-IndolealdehydeHMDB
3-IndolecarbaldehydeHMDB
3-IndolecarboxaldehydeHMDB
3-IndolemethanalHMDB
b-IndolylaldehydeHMDB
beta-IndolylaldehydeHMDB
indol-3-CarbaldehydHMDB
indol-3-CarbaldehydeHMDB
indol-3-CarboxaldehydeHMDB
Indole-3-aldehydeHMDB
INDOLE-3-carboxyaldehydeHMDB
Chemical FormulaC9H7NO
Average Molecular Weight145.158
Monoisotopic Molecular Weight145.052763851
IUPAC Name1H-indole-3-carbaldehyde
Traditional Nameindole-3-carboxaldehyde
CAS Registry Number487-89-8
SMILES
O=CC1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
InChI KeyOLNJUISKUQQNIM-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Aryl-aldehyde
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrole
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point197 - 199 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.68Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.46 g/LALOGPS
logP1.92ALOGPS
logP1.78ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)13.54ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.73 m³·mol⁻¹ChemAxon
Polarizability15 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kp-7900000000-cfb69fae32949705791fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-2900000000-90cfb2317bcbb908e2e8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-2900000000-90cfb2317bcbb908e2e8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-2900000000-c43b940db5ef735c79d6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00kk-2950000000-8901bc9a710fac996fbcView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00kb-2960000000-0b154d6ce8924292e9edView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-9430000000-252f37d7921252e01ac0View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-9430000000-868873ec5dc494bef752View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kp-7900000000-cfb69fae32949705791fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-2900000000-90cfb2317bcbb908e2e8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-2900000000-90cfb2317bcbb908e2e8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-2900000000-c43b940db5ef735c79d6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00kk-2950000000-8901bc9a710fac996fbcView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00kb-2960000000-0b154d6ce8924292e9edView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-9430000000-252f37d7921252e01ac0View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-9430000000-868873ec5dc494bef752View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-0900000000-2f4c23a8137235ce4e95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0006-0900000000-39d11dbd7bebe565fa94View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014l-0900000000-c9a64e9031a8d467a02bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0006-0900000000-b7ccb1c640ee7aaf06b4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014l-0900000000-d434c2e937c83d1ffd7cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00kb-0900000000-597c804d77e9a7930c9eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-2900000000-878ab4a0cfc6d8f0e9d0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00kf-9400000000-74dbc81ab5e686655977View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00kf-9100000000-22b52274e9bec85c9488View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-3900000000-b8cbcf3139ea5a313666View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-2900000000-94ec8ba0db56440ffc3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-68769392454e8a8bc1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-0be256e552c87fb9650aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2900000000-ae05266446e712d329cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-89f321c95d799e3073a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-f63834b99989e7eab9cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-2900000000-7f76bc218a02b8adc1d0View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0007-2900000000-fcb37c6394c016a4e2d0View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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 IDFDB000934
KNApSAcK IDC00000112
Chemspider ID9838
KEGG Compound IDC08493
BioCyc IDINDOLE-3-CARBOXALDEHYDE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10256
PDB IDI3A
ChEBI ID343043
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.. .