Mesoheme

Identification

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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
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
Piroxicam Action PathwayDrug action
Sulindac Action PathwayDrug action
Celecoxib Action PathwayDrug action
Bromfenac Action PathwayDrug action
Atorvastatin Action PathwayDrug action
Guanidinoacetate Methyltransferase Deficiency (GAMT Deficiency)Disease
Vitamin A DeficiencyDisease
17-beta Hydroxysteroid Dehydrogenase III DeficiencyDisease
Arginine: Glycine Amidinotransferase Deficiency (AGAT Deficiency)Disease
Lidocaine (Local Anaesthetic) Action PathwayDrug action
Codeine Action PathwayDrug action
Thioguanine Action PathwayDrug action
Vinblastine Action PathwayDrug action
Prednisone Action PathwayDrug action
Cyclophosphamide Action PathwayDrug action
Hyper-IgD SyndromeDisease
Aromatase DeficiencyDisease
11-beta-Hydroxylase Deficiency (CYP11B1)Disease
21-Hydroxylase Deficiency (CYP21)Disease
Citalopram Metabolism PathwayDrug metabolism
Doxorubicin Metabolism PathwayDrug metabolism
Antrafenine Action PathwayDrug action
Magnesium Salicylate Action PathwayDrug action
Lornoxicam Action PathwayDrug action
Acetaminophen Action PathwayDrug action
Thyroid Hormone SynthesisMetabolic
3-beta-Hydroxysteroid Dehydrogenase DeficiencyDisease
Arginine and Proline MetabolismMetabolic
Androgen and Estrogen MetabolismMetabolic
Purine MetabolismMetabolic
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 02, 2018 05:19