Record Information
Version1.0
Creation Date2016-05-27 01:43:24 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041850
Identification
Common Name131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester
ClassSmall Molecule
Description131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester is a member of the class of compounds known as metalloporphyrins. Metalloporphyrins are polycyclic compounds containing a porphyrin moiety and a metal atom. 131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester can be found in a number of food items such as cauliflower, winter savory, butternut, and watermelon, which makes 131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Magnesium 13(1)-oxoprotoporphyrinate 13-monomethyl esterChEBI
MG-13(1)-Oxoprotoporphyrin 13-monomethyl esterChEBI
Magnesium 13(1)-oxoprotoporphyrinic acid 13-monomethyl esterGenerator
Chemical FormulaC35H31MgN4O5
Average Molecular Mass611.962 g/mol
Monoisotopic Mass611.215 g/mol
CAS Registry NumberNot Available
IUPAC Namemagnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide
Traditional Namemagnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide
SMILES[Mg++].COC(=O)CC(=O)C1=C(C)\C2=C\C3=C(C=C)C(C)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C1=N2)/C(CCC([O-])=O)=C4C)C(C)=C3C=C
InChI IdentifierInChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;
InChI KeyIOQIILLGNAOXJE-JXBSUKTBSA-K
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 Solubility0.0098 g/LALOGPS
logP4.54ALOGPS
logP6.76ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)4.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area135.06 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity181.48 m³·mol⁻¹ChemAxon
Polarizability66.26 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, Negativesplash10-03di-0000009000-a1a883bf174da7694005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000009000-a1a883bf174da7694005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000009000-a1a883bf174da7694005Spectrum
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 IDHMDB0304020
FooDB IDFDB030260
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID34999900
ChEBI ID60490
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available