P. aeruginosa Metabolome Database: 13<SUP>1</SUP>-oxo-magnesium-protoporphyrin IX 13-monomethyl ester (PAMDB120520)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB120520

Identification

Name:

13¹-oxo-magnesium-protoporphyrin IX 13-monomethyl ester

Description:

The conjugate base of magnesium 13¹-oxoprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

magnesium 13¹-oxoprotoporphyrinate 13-monomethyl ester
Mg-13¹-oxoprotoporphyrin 13-monomethyl ester

Chemical Formula:

C₃₅H₃₁N₄O₅MG

Average Molecular Weight:

611.959

Monoisotopic Molecular Weight:

612.2223

InChI Key:

IOQIILLGNAOXJE-JXBSUKTBSA-K

InChI:

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-;

CAS number:

Not Available

IUPAC Name:

{3-[18-(3-methoxy-3-oxopropanoyl)-3,7,12,17-tetramethyl-8,13-divinylporphyrin-2-yl-κ⁴N²¹,N²²,N²³,N²⁴]propanoato(3−)}magnesate(1−)

Traditional IUPAC Name:

Not Available

SMILES:

C=CC2(C(C)=C6(C=C1(C(C)=C(CCC(=O)[O-])C(=N1)C=C4(N5([Mg]N(C=2C=C3(C(C)=C(C=C)C(=N3)C=C(C(C)=C(C(=O)CC(=O)OC)4)5))6)))))

Chemical Taxonomy

Taxonomy Description

This 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 Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metalloporphyrins

Alternative Parents

Substituents

Metalloporphyrin
Porphyrin
Aryl alkyl ketone
Aryl ketone
Beta-keto acid
Fatty acid ester
Dicarboxylic acid or derivatives
Keto acid
Fatty acyl
Substituted pyrrole
1,3-dicarbonyl compound
Heteroaromatic compound
Pyrrole
Methyl ester
Ketone
Carboxylic acid salt
Carboxylic acid ester
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic salt
Carbonyl group
Organic cation
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

Property	Value	Source
3D Conformer of Parent	6327075	PubChem
Molecular Weight	611.961 g/mol	PubChem
Hydrogen Bond Donor Count	0	PubChem
Hydrogen Bond Acceptor Count	9	PubChem
Rotatable Bond Count	8	PubChem
Exact Mass	611.214 g/mol	PubChem
Monoisotopic Mass	611.214 g/mol	PubChem
Topological Polar Surface Area	110 A^2	PubChem
Heavy Atom Count	45	PubChem
Formal Charge	-1	PubChem
Complexity	1670	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	0	PubChem
Defined Bond Stereocenter Count	0	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	2	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester + NADP+ → 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester + NADPH + Hydrogen ion
131-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester + NADPH + Hydrogen ion + Oxygen → 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester + NADP+ + Water
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester + Oxygen + NADPH → 2,4-divinyl protochlorophyllide a + NADP+ + Water
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester + NADP+ → 2,4-divinyl protochlorophyllide a + NADPH + Hydrogen ion

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

Links

External Links:

Resource	Link
CHEBI	60490
PUBCHEM	44229101
LIGAND-CPD	C11830

131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester (PAMDB120520)

Structure for 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester (PAMDB120520)

13¹-oxo-magnesium-protoporphyrin IX 13-monomethyl ester (PAMDB120520)

Structure for 13¹-oxo-magnesium-protoporphyrin IX 13-monomethyl ester (PAMDB120520)