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Record Information
Version3.6
Creation Date2005-11-16 15:48:42 UTC
Update Date2016-02-11 01:03:54 UTC
HMDB IDHMDB01140
Secondary Accession NumbersNone
Metabolite Identification
Common NameOctanal
DescriptionOctanal is a substrate for Fatty aldehyde dehydrogenase and Alcohol dehydrogenase.
Structure
Thumb
Synonyms
ValueSource
1-CaprylaldehydeChEBI
1-OctaldehydeChEBI
1-OctanalChEBI
1-OctylaldehydeChEBI
Aldehyde C-8ChEBI
C-8 AldehydeChEBI
CaprylaldehydChEBI
CaprylaldehydeChEBI
Caprylic aldehydeChEBI
KaprylaldehydChEBI
N-CaprylaldehydeChEBI
N-OctaldehydeChEBI
N-OctanalChEBI
N-Octyl aldehydeChEBI
N-OctylalChEBI
Octan-1-alChEBI
OctanaldehydeChEBI
Octanoic aldehydeChEBI
OctylaldehydChEBI
OctylaldehydeChEBI
OktanalChEBI
OktylaldehydChEBI
Aldehyde C8HMDB
Antifoam-LFHMDB
OctaldehydeHMDB
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Nameoctanal
Traditional Nameoctanal
CAS Registry Number124-13-0
SMILES
CCCCCCCC=O
InChI Identifier
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChI KeyInChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Membrane (predicted from logP)
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-23 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.56 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.29 mg/mLALOGPS
logP3.19ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity39.35 m3·mol-1ChemAxon
Polarizability16.45 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-052f-9000000000-afbedb8b18342773ec25View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-052f-9000000000-5116ccc02f51ccb0e86aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HP 5970) , Positivesplash10-052f-9000000000-e20fdcbb6710ee07f303View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-000x-9000000000-70ec440a61fb95915131View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-e4de633fb7345cb25ac3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-9600000000-ffa4810bd6f0997adbe2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-0663d075e83465e0b94aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-54dee15774147b509eeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-0c41e22b27b06ecc562dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7cb58e4c39970a374f81View in MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-23d54ae7b45c372a7325View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biofluid Locations
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0 - 22.51 ppmChildren (1-13 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableNewborn (0-30 days old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot ApplicableChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected and Quantified0 - 9.39 ppmChildren (1-13 years old)Not Specified
Treated celiac disease
details
SalivaDetected but not QuantifiedNot ApplicableChildren (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB003339
KNApSAcK IDC00030880
Chemspider ID441
KEGG Compound IDC01545
BioCyc IDCPD-371
BiGG IDNot Available
Wikipedia LinkOctanal
NuGOwiki LinkHMDB01140
Metagene LinkHMDB01140
METLIN ID6033
PubChem Compound454
PDB IDOYA
ChEBI ID17935
References
Synthesis ReferenceYokoyama, Toshiharu; Matsuyama, Naoko; Maki, Takao. Preparation of aldehydes. Jpn. Kokai Tokkyo Koho (1992), 6 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Orhan H, van Holland B, Krab B, Moeken J, Vermeulen NP, Hollander P, Meerman JH: Evaluation of a multi-parameter biomarker set for oxidative damage in man: increased urinary excretion of lipid, protein and DNA oxidation products after one hour of exercise. Free Radic Res. 2004 Dec;38(12):1269-79. [15763951 ]

Enzymes

General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Does metabolize octanal and decanal but does not metabolize citral, benzaldehyde, acetaldehyde and propanal efficiently (By similarity).
Gene Name:
ALDH1A2
Uniprot ID:
O94788
Molecular weight:
54672.24