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Record Information
Version3.6
Creation Date2012-09-11 17:41:37 UTC
Update Date2016-02-11 01:56:50 UTC
HMDB IDHMDB31206
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentanal
DescriptionPentanal is found in alcoholic beverages. Pentanal is found in olive oil and several essential oils. Also present in Bantu beer, plum brandy, cardamom, coriander leaf, rice, Bourbon vanilla, clary sage, cooked shrimps, scallops, apple, banana, sweet cherry, blackcurrant and other foods Pentanal belongs to the family of Aldehydes. These are organic compounds containing the aldehyde functional group.
Structure
Thumb
Synonyms
ValueSource
N-PentanalMetaCyc
ValeraldehydeMetaCyc
N-ValeraldehydeMetaCyc
AmylaldehydeMetaCyc
ValeralMetaCyc
Butyl formalMetaCyc
Valeric aldehydeMetaCyc
Valeryl aldehydeMetaCyc
1-PentanalHMDB
Amyl aldehydeHMDB
FEMA 3098HMDB
N-C4H9CHOHMDB
N-Valeraldehyde, 8ciHMDB
N-Valeric aldehydeHMDB
Pentan-1-alHMDB
Pentanal (valeraldehyde)HMDB
Pentyl aldehydeHMDB
PNOHMDB
Valerianic aldehydeHMDB
Valeric acid aldehydeHMDB
ValerylaldehydeHMDB
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Namepentanal
Traditional Namepentanal
CAS Registry Number110-62-3
SMILES
CCCCC=O
InChI Identifier
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChI KeyInChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Drug
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-92 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility11.7 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility14.8 mg/mLALOGPS
logP1.41ALOGPS
logP1.21ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.55 m3·mol-1ChemAxon
Polarizability10.32 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-3ca37ee6d82a16a989baView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
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
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Crohn's disease
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01919
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB003228
KNApSAcK IDNot Available
Chemspider ID7772
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentanal
NuGOwiki LinkHMDB31206
Metagene LinkHMDB31206
METLIN IDNot Available
PubChem Compound8063
PDB IDPTL
ChEBI ID121517
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.

Enzymes

General function:
Involved in protein serine/threonine kinase activity
Specific function:
Phosphorylates a large number of substrates in the cytoplasm and the nucleus
Gene Name:
PRKACA
Uniprot ID:
P17612
Molecular weight:
40589.4
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]