Mesoheme

Identification

Name

Mesoheme

Accession Number

DB02577  (EXPT02172)

Type

Small Molecule

Groups

Experimental

Description

The color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins.

Structure

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MOLSDFPDBSMILESInChI

Similar Structures

Structure for Mesoheme (DB02577)

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Synonyms

Not Available

Categories

• Biological Factors
• Heterocyclic Compounds, Fused-Ring
• Pigments, Biological
• Porphyrins

UNII

Not Available

CAS number

Not Available

Weight

Average: 616.487
Monoisotopic: 616.177297665

Chemical Formula

C₃₄H₃₂FeN₄O₄

InChI Key

RDYBSUHKGWXPFR-RGGAHWMASA-N

InChI

InChI=1S/C34H32N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+6/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

IUPAC Name

4,20-bis(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-3,5,7,9,11,13,15,17,19,21(24)-decaene-1,1-bis(ylium)

SMILES

CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5N6C(=CC7=C(C=C)C(C)=C8C=C1N2[Fe++]6(N34)N78)C(C)=C5C=C

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Pathway	Category
Arginine and Proline Metabolism	Metabolic
Porphyrin Metabolism	Metabolic
Purine Metabolism	Metabolic
Simvastatin Action Pathway	Drug action
Etodolac Action Pathway	Drug action
Ketoprofen Action Pathway	Drug action
Ibuprofen Action Pathway	Drug action
Pravastatin Action Pathway	Drug action
Rosuvastatin Action Pathway	Drug action
Celecoxib Action Pathway	Drug action
Suprofen Action Pathway	Drug action
Indomethacin Action Pathway	Drug action
Zoledronate Action Pathway	Drug action
Pamidronate Action Pathway	Drug action
Fluvastatin Action Pathway	Drug action
Guanidinoacetate Methyltransferase Deficiency (GAMT Deficiency)	Disease
Purine Nucleoside Phosphorylase Deficiency	Disease
Diflunisal Action Pathway	Drug action
Congenital Bile Acid Synthesis Defect Type II	Disease
Lysosomal Acid Lipase Deficiency (Wolman Disease)	Disease
Phenytoin (Antiarrhythmic) Action Pathway	Drug action
Leukotriene C4 Synthesis Deficiency	Disease
Mitochondrial Electron Transport Chain	Metabolic
Hyperprolinemia Type II	Disease
Hyperprolinemia Type I	Disease
Lesch-Nyhan Syndrome (LNS)	Disease
Gout or Kelley-Seegmiller Syndrome	Disease
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH	Disease
Methadone Action Pathway	Drug action
Imipramine Action Pathway	Drug action

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.

Not Available

Food Interactions

Not Available

References

General References

Not Available

External Links

PubChem Compound

131704209

PubChem Substance

46508983

Clinical Trials

Clinical Trials

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00841 mg/mL	ALOGPS
logP	5.53	ALOGPS
logP	8.17	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.32 Å2	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.77 m3·mol-1	ChemAxon
Polarizability	69.63 Å3	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted ADMET features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Not Available

Taxonomy

Classification

Not classified

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Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52