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. [PubChem]

Structure
Thumb
Synonyms
Not Available
Categories
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
Structured Indications
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
PathwayCategory
Purine MetabolismMetabolic
Ketorolac Action PathwayDrug action
Suprofen Action PathwayDrug action
Cerivastatin Action PathwayDrug action
Valdecoxib Action PathwayDrug action
Pamidronate Action PathwayDrug action
SteroidogenesisMetabolic
Atorvastatin Action PathwayDrug action
Adenosine Deaminase DeficiencyDisease
Xanthine Dehydrogenase Deficiency (Xanthinuria)Disease
Diflunisal Action PathwayDrug action
Leukotriene C4 Synthesis DeficiencyDisease
Mitochondrial Electron Transport ChainMetabolic
Ornithine Aminotransferase Deficiency (OAT Deficiency)Disease
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase DeficiencyDisease
Lidocaine (Local Anaesthetic) Action PathwayDrug action
Teniposide Action PathwayDrug action
Cholesteryl ester storage diseaseDisease
Mevalonic aciduriaDisease
Ibuprofen Metabolism PathwayDrug metabolism
Cyclophosphamide Metabolism PathwayDrug metabolism
Clopidogrel Metabolism PathwayDrug metabolism
Imipramine Metabolism PathwayDrug metabolism
Desipramine Metabolism PathwayDrug metabolism
Nicotine Metabolism PathwayDrug metabolism
Felbamate Metabolism PathwayDrug metabolism
Nevirapine Metabolism PathwayDrug metabolism
Trisalicylate-choline Action PathwayDrug action
Androgen and Estrogen MetabolismMetabolic
Pravastatin Action PathwayDrug action
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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
PropertyValueSource
Water Solubility0.00841 mg/mLALOGPS
logP5.53ALOGPS
logP8.17ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.32 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity169.77 m3·mol-1ChemAxon
Polarizability69.63 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:16