Showing metabocard for N-Oleoyldopamine (BMDB0109743)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:45:01 UTC
Update Date2020-05-07 14:45:32 UTC
BMDB IDBMDB0109743
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Oleoyldopamine
DescriptionN-Oleoyldopamine, also known as OLDA, belongs to the class of organic compounds known as n-acyldopamines. These are aromatic heterocyclic compounds containing a dopamine, in which the amine group is acylated. Thus, N-oleoyldopamine is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on N-Oleoyldopamine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(9Z-Octadecanoyl)-dopamineChEBI
N-[2-(3,4-Dihydroxyphenyl)ethyl]-9Z-octadecenamideChEBI
N-Oleoyl dopamineChEBI
OLDAChEBI
N-Oleoyl-dopamineMeSH
Chemical FormulaC26H43NO3
Average Molecular Weight417.634
Monoisotopic Molecular Weight417.324294249
IUPAC Name(9Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
Traditional Name(9Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)NCCC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-
InChI KeyQQBPLXNESPTPNU-KTKRTIGZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyldopamines. These are aromatic heterocyclic compounds containing a dopamine, in which the amine group is acylated.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentN-acyldopamines
Alternative Parents
Substituents
  • N-acyldopamine
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.04ALOGPS
logP7.61ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)9.29ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity127.45 m³·mol⁻¹ChemAxon
Polarizability52.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4445315
KEGG Compound IDC12272
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282106
PDB IDNot Available
ChEBI ID31883
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available