Showing metabocard for Dimethylprotoporphyrin IX dimethyl ester (BMDB0000810)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:36:56 UTC
Update Date2020-04-22 15:05:25 UTC
BMDB IDBMDB0000810
Secondary Accession Numbers
  • BMDB00810
Metabolite Identification
Common NameDimethylprotoporphyrin IX dimethyl ester
DescriptionDimethylprotoporphyrin IX dimethyl ester, also known as dimethyl protoporphyrin IX, belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Based on a literature review a small amount of articles have been published on Dimethylprotoporphyrin IX dimethyl ester.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dimethyl 3,8,13,17-tetramethyl-7,12-divinyl-21H,23H-porphine-2,18-dipropionateHMDB
Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoateHMDB
Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acidHMDB
Dimethyl protoporphyrin IXHMDB
Protoporphyrin dimethyl esterHMDB
Protoporphyrin IX di-me esterHMDB
Protoporphyrin IX dimethyl esterHMDB
Methyl 3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acidHMDB
Chemical FormulaC36H38N4O4
Average Molecular Weight590.7113
Monoisotopic Molecular Weight590.289305724
IUPAC Namemethyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate
Traditional Namemethyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate
CAS Registry Number5522-66-7
SMILES
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C
InChI Identifier
InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
InChI KeyWASRLAPXOHTNAX-MFBGAUBSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassPorphyrins
Direct ParentPorphyrins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.16ALOGPS
logP8.62ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.54ChemAxon
pKa (Strongest Basic)4.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area109.96 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity173.35 m³·mol⁻¹ChemAxon
Polarizability70.59 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05o0-0000190000-a623429b2f83681d73d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0000090000-774674326ad0dac6319aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apl-0000390000-4e2136815d15249f634eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-1000910000-9187995fb464c8ef2a70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0000090000-160bde6cdb7c872647e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0550-0000090000-32a69aea6125b72177f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-6000290000-92ad67b0d53ad4199eafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0000090000-30528377d3ace2ba6ba5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0api-0000490000-4176d64c37e26119d9cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kmi-3000960000-6193640cb6937e68fce7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0000090000-35d4c1f7cf629b759126View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-0000590000-a75fe7ac6a5603f40949View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-0000930000-e95015955a0e465e95b7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000810
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022258
KNApSAcK IDNot Available
Chemspider ID10229562
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5774
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceJun, Ri Chol; Jin, Pak Song. Separation and purification of protoporphyrin IX. Choson Minjujuui Inmin Konghwaguk Kwahagwon Tongbo (1998), (6), 50-53.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available