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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:47:11 UTC
Update Date2022-03-07 02:57:13 UTC
HMDB IDHMDB0041906
Secondary Accession Numbers
  • HMDB41906
Metabolite Identification
Common NameIbopamine
DescriptionIbopamine, also known as SB 7505 or escandine, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on Ibopamine.
Structure
Data?1563863712
Synonyms
ValueSource
SB 7505HMDB
EscandineHMDB
InopamilHMDB
N-Methyldopamine diisobutyrateHMDB
Ibopamine hydrochlorideHMDB
Propanoic acid, 2-methyl-, 4-(2-(methylamino)ethyl)-1,2-phenylene esterHMDB
Chemical FormulaC17H25NO4
Average Molecular Weight307.3847
Monoisotopic Molecular Weight307.178358293
IUPAC Name5-[2-(methylamino)ethyl]-2-[(2-methylpropanoyl)oxy]phenyl 2-methylpropanoate
Traditional Nameibopamine
CAS Registry Number66195-31-1
SMILES
CNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C1
InChI Identifier
InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3
InChI KeyWDKXLLJDNUBYCY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenethylamine
  • Phenoxy compound
  • Aralkylamine
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Secondary amine
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP3.33ALOGPS
logP3.52ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)10.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.63 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity84.73 m³·mol⁻¹ChemAxon
Polarizability34.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+173.8431661259
DarkChem[M-H]-172.86931661259
DeepCCS[M+H]+179.57430932474
DeepCCS[M-H]-177.21630932474
DeepCCS[M-2H]-210.10230932474
DeepCCS[M+Na]+185.66730932474
AllCCS[M+H]+174.032859911
AllCCS[M+H-H2O]+171.032859911
AllCCS[M+NH4]+176.832859911
AllCCS[M+Na]+177.632859911
AllCCS[M-H]-178.432859911
AllCCS[M+Na-2H]-178.932859911
AllCCS[M+HCOO]-179.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IbopamineCNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C12527.4Standard polar33892256
IbopamineCNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C12238.4Standard non polar33892256
IbopamineCNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C12056.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ibopamine,1TMS,isomer #1CC(C)C(=O)OC1=CC=C(CCN(C)[Si](C)(C)C)C=C1OC(=O)C(C)C2213.9Semi standard non polar33892256
Ibopamine,1TMS,isomer #1CC(C)C(=O)OC1=CC=C(CCN(C)[Si](C)(C)C)C=C1OC(=O)C(C)C2263.8Standard non polar33892256
Ibopamine,1TBDMS,isomer #1CC(C)C(=O)OC1=CC=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C1OC(=O)C(C)C2464.5Semi standard non polar33892256
Ibopamine,1TBDMS,isomer #1CC(C)C(=O)OC1=CC=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C1OC(=O)C(C)C2454.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ibopamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9760000000-41ddee9974dfcde4e5ec2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibopamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 10V, Positive-QTOFsplash10-05fr-4295000000-83565a1e675fa98630b42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 20V, Positive-QTOFsplash10-00dl-9250000000-e69aae95e06d03fab2d22017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 40V, Positive-QTOFsplash10-00dl-9300000000-9c4ddf5dee10d0eaa0462017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 10V, Negative-QTOFsplash10-0a4i-3039000000-27c9725bbb91b75f93252017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 20V, Negative-QTOFsplash10-052r-7294000000-28e8466b28b4e9ed15d42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 40V, Negative-QTOFsplash10-000i-9210000000-91b5fc0267d21e8b56b72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 10V, Negative-QTOFsplash10-0a4r-1049000000-2352fb1cc7bda72624262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 20V, Negative-QTOFsplash10-052r-9453000000-356af1a0fd79661ce6892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 40V, Negative-QTOFsplash10-000i-6930000000-4a5bb42dd64ccd3cad042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 10V, Positive-QTOFsplash10-056r-0092000000-2f27162916992a0858fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 20V, Positive-QTOFsplash10-0a6r-1292000000-2ca5c13990d54c960af82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibopamine 40V, Positive-QTOFsplash10-0006-7930000000-437e3ce02b941297c15f2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13316
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID61829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIbopamine
METLIN IDNot Available
PubChem Compound68555
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available