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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:57:50 UTC
Update Date2022-09-22 18:34:25 UTC
HMDB IDHMDB0034170
Secondary Accession Numbers
  • HMDB34170
Metabolite Identification
Common Name2-Hydroxybenzaldehyde
Description2-Hydroxybenzaldehyde, also known as salicylal or O-formylphenol, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2-Hydroxybenzaldehyde is a cinnamon, cooling, and medical tasting compound. 2-Hydroxybenzaldehyde is found, on average, in the highest concentration within peppermints. 2-Hydroxybenzaldehyde has also been detected, but not quantified, in several different foods, such as common buckwheats, garden tomato (var.), herbs and spices, and tea. This could make 2-hydroxybenzaldehyde a potential biomarker for the consumption of these foods. 2-Hydroxybenzaldehyde is a potentially toxic compound.
Structure
Data?1563862522
Synonyms
ValueSource
O-FormylphenolChEBI
O-HydroxybenzaldehydeChEBI
SalicylalChEBI
SalicylaldehydChEBI
SalizylaldehydChEBI
2-FormylphenolHMDB
FEMA 3004HMDB
Salicylaldehyde, 8ciHMDB
Salicylic aldehydeHMDB
2-HydroxybenzaldehydeChEBI
Salicylaldehyde esterMeSH
2-Hydroxy-1-benzaldehydeHMDB
SalicylaldehydeHMDB
Chemical FormulaC7H6O2
Average Molecular Weight122.1213
Monoisotopic Molecular Weight122.036779436
IUPAC Name2-hydroxybenzaldehyde
Traditional Namesalicylaldehyde
CAS Registry Number90-02-8
SMILES
OC1=CC=CC=C1C=O
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
InChI KeySMQUZDBALVYZAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point0.7 °CNot Available
Boiling Point196.00 to 197.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility17 mg/mL at 86 °CNot Available
LogP1.81Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.3 g/LALOGPS
logP1.22ALOGPS
logP2.03ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)8.4ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.62 m³·mol⁻¹ChemAxon
Polarizability11.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.62531661259
DarkChem[M-H]-119.97131661259
DeepCCS[M+H]+126.9630932474
DeepCCS[M-H]-124.90230932474
DeepCCS[M-2H]-160.63830932474
DeepCCS[M+Na]+135.34330932474
AllCCS[M+H]+125.332859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-120.732859911
AllCCS[M+Na-2H]-122.732859911
AllCCS[M+HCOO]-124.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxybenzaldehydeOC1=CC=CC=C1C=O1624.2Standard polar33892256
2-HydroxybenzaldehydeOC1=CC=CC=C1C=O1064.1Standard non polar33892256
2-HydroxybenzaldehydeOC1=CC=CC=C1C=O1137.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxybenzaldehyde,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C=O1345.4Semi standard non polar33892256
2-Hydroxybenzaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C=O1597.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-8900000000-583bbd8c5848ff6c26b12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-9800000000-e0a9ad2626c3dba695db2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00dr-9500000000-e18d8d6fc6476767e2392017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00kf-3900000000-632e662634ab33df04b62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-8900000000-583bbd8c5848ff6c26b12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00di-9800000000-e0a9ad2626c3dba695db2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzaldehyde EI-B (Non-derivatized)splash10-00dr-9500000000-e18d8d6fc6476767e2392018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hydroxybenzaldehyde GC-EI-TOF (Non-derivatized)splash10-00kf-3900000000-632e662634ab33df04b62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-f3f3aaf417e6320169c22016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxybenzaldehyde GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9700000000-ad6e9da1650fde48af742017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxybenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxybenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9600000000-af7c15a0b15606c879552014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde LC-ESI-QFT , negative-QTOFsplash10-00di-0900000000-be0f193ffc0b577e05b82020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde LC-ESI-QTOF 35V, negative-QTOFsplash10-00di-0900000000-f6bbf793b513247a43f92020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 35V, Negative-QTOFsplash10-00di-0900000000-71123584d3741c4699ab2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde Orbitrap 0V, positive-QTOFsplash10-00di-0900000000-1fd6de1de02ee87b504b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde Orbitrap 0V, positive-QTOFsplash10-00di-0900000000-ee44a10727fab869a4d22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde Orbitrap 0V, positive-QTOFsplash10-00di-0900000000-690d3ae60cf893b9ff062020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde Orbitrap 0V, positive-QTOFsplash10-00di-0900000000-d8a2c0fadb6a182d8f0a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde Orbitrap 1V, positive-QTOFsplash10-00di-2900000000-97030dc87c10651e96a22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde Orbitrap 2V, positive-QTOFsplash10-00dj-5900000000-8d437ad0fdcd47cd7bcb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxybenzaldehyde Orbitrap 2V, positive-QTOFsplash10-006t-9600000000-f45ab5984169c5818bcb2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-028de9906ead3d0f2c4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 20V, Negative-QTOFsplash10-00di-0900000000-de8eee3eed47a07dd7d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 40V, Negative-QTOFsplash10-0fxx-9100000000-8365be7aef3c22b70d982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 10V, Negative-QTOFsplash10-00di-4900000000-f0356154a12f6010da9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 20V, Negative-QTOFsplash10-0006-9000000000-d0111d930d0fb38e12922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 40V, Negative-QTOFsplash10-00kf-9000000000-f94ec230876fa6f266232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-1255ecd1c31ba13446792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 20V, Positive-QTOFsplash10-00di-2900000000-a6ed64aa8049a5f6c1882016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 40V, Positive-QTOFsplash10-0udi-9000000000-a9b45cf42b4fda665c1d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 10V, Positive-QTOFsplash10-05fs-3900000000-5b3e0b81e8c054ff2cf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 20V, Positive-QTOFsplash10-0cdj-9400000000-9a54f9d98b585a8691d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde 40V, Positive-QTOFsplash10-0udi-9000000000-23bd778d9581ae5a1f0d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012456
KNApSAcK IDC00031273
Chemspider ID13863618
KEGG Compound IDC06202
BioCyc IDSALICYLALDEHYDE
BiGG IDNot Available
Wikipedia LinkSalicylaldehyde
METLIN IDNot Available
PubChem Compound6998
PDB IDNK
ChEBI ID16008
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028641
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.. .