magnesium-protoporphyrin IX 13-monomethyl ester (CHEM042302)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:57:58 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042302
Identification
Common Namemagnesium-protoporphyrin IX 13-monomethyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC35H34MgN4O4
Average Molecular Mass598.986 g/mol
Monoisotopic Mass598.243 g/mol
CAS Registry NumberNot Available
IUPAC Namemagnesium(2+) ion 14-(2-carboxylatoethyl)-5,20-diethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide
Traditional Namemagnesium(2+) ion 14-(2-carboxylatoethyl)-5,20-diethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide
SMILES[Mg++].COC(=O)CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/[N-]\C(=C/C4=N/C(=C\C1=N2)/C(CCC([O-])=O)=C4C)C(C)=C3C=C
InChI IdentifierInChI=1S/C35H36N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H3,36,37,38,39,40,41);/q;+2/p-2/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;
InChI KeyURVKSRIHRHKVRW-NCCDZXNNSA-L
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP5.26ALOGPS
logP7.32ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)4.87ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area120.89 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity180.03 m³·mol⁻¹ChemAxon
Polarizability67.45 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-328f993229928488600eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000090000-328f993229928488600eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000090000-328f993229928488600eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000090000-3fd35792c25066bf0501Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000090000-3fd35792c25066bf0501Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000090000-3fd35792c25066bf0501Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available