magnesium-protoporphyrin IX 13-monomethyl ester (PAMDB120371)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120371
Identification
Name: magnesium-protoporphyrin IX 13-monomethyl ester
Description:The conjugate base of magnesium protoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • magnesium protoporphyrinate 13-monomethyl ester
  • Mg-protoporphyrin IX 13-monomethyl ester
Chemical Formula: C35H33N4O4MG
Average Molecular Weight: 597.975
Monoisotopic Molecular Weight: 598.24304
InChI Key: JHTBRMHXRULRGV-NCCDZXNNSA-L
InChI:InChI=1S/C35H35N4O4.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,(H2-,36,37,38,39,40,41);/q-1;+2/p-2/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C=CC1(C5(N6(C(C=1C)=CC2(C(=C(C(N=2)=CC3(N(C(=C(C=3CCC(OC)=O)C)C=C4(C(=C(C(=N4)C=5)C)C=C))[Mg]6))CCC(=O)[O-])C))))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassMetallotetrapyrroles
Direct Parent Metalloporphyrins
Alternative Parents
Substituents
  • Metalloporphyrin
  • Porphyrin
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Fatty acyl
  • Pyrrole
  • Methyl ester
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic salt
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight597.978 g/molPubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count8 PubChem
Rotatable Bond Count8 PubChem
Exact Mass597.235 g/molPubChem
Monoisotopic Mass597.235 g/molPubChem
Topological Polar Surface Area93.2 A^2PubChem
Heavy Atom Count44 PubChem
Formal Charge-1 PubChem
Complexity1590 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count2 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
magnesium-protoporphyrin IX 13-monomethyl ester + Water + NADP+ → 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester + NADPH + Hydrogen ion
Mg-protoporphyrin + S-Adenosylmethionine → S-Adenosylhomocysteine + magnesium-protoporphyrin IX 13-monomethyl ester
magnesium-protoporphyrin IX 13-monomethyl ester + Oxygen + NADPH + Hydrogen ion → 131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester + NADP+ + Water
Pathways:
  • chlorophyllide a biosynthesis III (aerobic, light independent)PWY-7159
  • chlorophyllide a biosynthesis I (aerobic, light-dependent)CHLOROPHYLL-SYN
  • chlorophyllide a biosynthesis II (anaerobic)PWY-5531
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI60491
    PUBCHEM44229200
    LIGAND-CPDC04536