Heme A (CHEM036305)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:21:47 UTC
Update Date2016-11-09 01:21:28 UTC
Accession NumberCHEM036305
Identification
Common NameHeme A
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC49H57FeN4O6
Average Molecular Mass853.860 g/mol
Monoisotopic Mass853.361 g/mol
CAS Registry Number57560-10-8
IUPAC Nameλ⁴-iron(4+) ion 5,9-bis(2-carboxyethyl)-14-ethenyl-4-formyl-19-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-10,15,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaen-22-ium-4,23-diide
Traditional Nameλ⁴-iron(4+) ion 5,9-bis(2-carboxyethyl)-14-ethenyl-4-formyl-19-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-10,15,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaen-22-ium-4,23-diide
SMILES[Fe+4].[H]\C(CCC(O)C1=C(C)\C2=C([H])\C3=NC(\C([H])=C4/[N-]\C(=C([H])/C5=[NH+]/C(=C([H])\C1=N2)/C(C)=C5C=C)C(C)=C4CCC(O)=O)=C(CCC(O)=O)[C-]3C=O)=C(\C)CC\C([H])=C(/C)CCC=C(C)C
InChI IdentifierInChI=1S/C49H57N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H3,50,51,52,53,56,57,58,59);/q-1;+4/b29-15+,30-17+,42-26-;
InChI KeyXBRQBBDMWPXUII-ZHOBENDVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassMetallotetrapyrroles
Direct ParentMetalloporphyrins
Alternative Parents
Substituents
  • Metalloporphyrin
  • Porphyrin
  • Diterpenoid
  • Aryl-aldehyde
  • Substituted pyrrole
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Pyrrole
  • Secondary alcohol
  • Azacycle
  • Organic transition metal salt
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00064 g/LALOGPS
logP4.09ALOGPS
logP9.26ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)5.24ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area164.71 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity238.84 m³·mol⁻¹ChemAxon
Polarizability95.4 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available