Identification
NameMesoheme
Accession NumberDB02577  (EXPT02172)
TypeSmall Molecule
GroupsExperimental
Description

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

Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 616.487
Monoisotopic: 616.177297665
Chemical FormulaC34H32FeN4O4
InChI KeyRDYBSUHKGWXPFR-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
Purine MetabolismMetabolicSMP00050
Ketorolac Action PathwayDrug actionSMP00098
Suprofen Action PathwayDrug actionSMP00101
Cerivastatin Action PathwayDrug actionSMP00111
Valdecoxib Action PathwayDrug actionSMP00116
Pamidronate Action PathwayDrug actionSMP00117
SteroidogenesisMetabolicSMP00130
Atorvastatin Action PathwayDrug actionSMP00131
Adenosine Deaminase DeficiencyDiseaseSMP00144
Xanthine Dehydrogenase Deficiency (Xanthinuria)DiseaseSMP00220
Diflunisal Action PathwayDrug actionSMP00289
Leukotriene C4 Synthesis DeficiencyDiseaseSMP00353
Mitochondrial Electron Transport ChainMetabolicSMP00355
Ornithine Aminotransferase Deficiency (OAT Deficiency)DiseaseSMP00363
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase DeficiencyDiseaseSMP00373
Lidocaine (Local Anaesthetic) Action PathwayDrug actionSMP00398
Teniposide Action PathwayDrug actionSMP00443
Cholesteryl ester storage diseaseDiseaseSMP00508
Mevalonic aciduriaDiseaseSMP00510
Ibuprofen Metabolism PathwayDrug metabolismSMP00590
Cyclophosphamide Metabolism PathwayDrug metabolismSMP00604
Clopidogrel Metabolism PathwayDrug metabolismSMP00610
Imipramine Metabolism PathwayDrug metabolismSMP00625
Desipramine Metabolism PathwayDrug metabolismSMP00626
Nicotine Metabolism PathwayDrug metabolismSMP00628
Felbamate Metabolism PathwayDrug metabolismSMP00633
Nevirapine Metabolism PathwayDrug metabolismSMP00642
Trisalicylate-choline Action PathwayDrug actionSMP00703
Androgen and Estrogen MetabolismMetabolicSMP00068
Pravastatin Action PathwayDrug actionSMP00089
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 featuresNot Available
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 10:54