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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:29:42 UTC
Update Date2021-09-24 06:29:42 UTC
HMDB IDHMDB0304020
Secondary Accession NumbersNone
Metabolite Identification
Common Name131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester
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.
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 Weight611.962
Monoisotopic Molecular Weight611.21503539
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
CAS Registry NumberNot Available
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 Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
Source
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
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+250.25932859911
AllCCS[M+H-H2O]+248.73832859911
AllCCS[M+Na]+252.03432859911
AllCCS[M+NH4]+251.64232859911
AllCCS[M-H]-243.57832859911
AllCCS[M+Na-2H]-246.41632859911
AllCCS[M+HCOO]-249.67132859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TMS,isomer #1C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C)C(CCC(=O)[O-])=C4C)[N-]35321.9Semi standard non polar33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TMS,isomer #1C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C)C(CCC(=O)[O-])=C4C)[N-]34532.4Standard non polar33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TMS,isomer #1C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C)C(CCC(=O)[O-])=C4C)[N-]36522.2Standard polar33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TBDMS,isomer #1C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C4C)[N-]35510.3Semi standard non polar33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TBDMS,isomer #1C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C4C)[N-]34705.2Standard non polar33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TBDMS,isomer #1C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C4C)[N-]36513.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester 10V, Negative-QTOFsplash10-03di-0000009000-a1a883bf174da76940052019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester 20V, Negative-QTOFsplash10-03di-0000009000-a1a883bf174da76940052019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester 40V, Negative-QTOFsplash10-03di-0000009000-a1a883bf174da76940052019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030260
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID60490
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