geranial (PAMDB110792)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110792
Identification
Name: geranial
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • citral A
  • (E)-3,7-dimethyl-2,6-octadienal
Chemical Formula: C10H16O
Average Molecular Weight: 152.24
Monoisotopic Molecular Weight: 152.1201151357
InChI Key: Not Available
InChI:Not Available
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(=CCCC(=C[CH]=O)C)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassMonoterpenoids
Direct Parent Acyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • mixture (CHEBI:23316)
  • a monoterpenal (GERANIAL)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass152.2330ChemAxon
logP2.8780ChemAxon
H-bond acceptors1ChemAxon
H-bond donors0ChemAxon
Rotatable bonds4ChemAxon
PSA17.0700ChemAxon
RO5 violations0ChemAxon
RO3 violations1ChemAxon
Refractivity49.4360ChemAxon
Atoms27ChemAxon
Rings0ChemAxon
Heavy atoms11ChemAxon
Hydrogen atoms16ChemAxon
Heteroatoms1ChemAxon
N/O atoms1ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds1ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds1ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPDB-5664