Showing metabocard for Hemin (BMDB0000887)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:38:05 UTC
Update Date2020-05-11 19:58:55 UTC
BMDB IDBMDB0000887
Secondary Accession Numbers
  • BMDB00887
Metabolite Identification
Common NameHemin
DescriptionHemin, also known as hemin IX or protohemin, belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom. Hemin is a drug which is used in the management of porphyria attacks, particularly in acute intermittent porphyria. Based on a literature review a significant number of articles have been published on Hemin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Chloro(protoporphyrinato)iron(III)ChEBI
Chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)ChEBI
ChloroheminChEBI
ChloroprotoferrihemChEBI
Ferriprotoporphyrin IX chlorideChEBI
HaeminChEBI
Hemin chlorideChEBI
Hemin IXChEBI
HemineChEBI
PanhematinChEBI
ProtoheminChEBI
Protohemin IXChEBI
NormosangKegg
Chloro(protoporphyrinato)ironHMDB
ChloroprotoferrihemeHMDB
ChloroprotoheminHMDB
Chloroprotoporphyrin IX ironHMDB
Ferric heminHMDB
FerrihemeHMDB
Ferriporphyrin chlorideHMDB
FerriprotoporphyrinHMDB
Ferriprotoporphyrin IXHMDB
HaminHMDB
Hemin porcineHMDB
Hemin ultra-pureHMDB
Iron(III) protoporphyrin chlorideHMDB
ProtoferrihemeHMDB
Protohemin chlorideHMDB
Teichmann'S crystalsHMDB
Chemical FormulaC34H32ClFeN4O4
Average Molecular Weight651.94
Monoisotopic Molecular Weight651.146150372
IUPAC Name3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid
Traditional Name3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid
CAS Registry Number16009-13-5
SMILES
CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)N56)C(C)=C3CCC(O)=O
InChI Identifier
InChI=1S/C34H34N4O4.ClH.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,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChI KeyBTIJJDXEELBZFS-HXFTUNQESA-K
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.58ALOGPS
logS-5.1ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area121.19 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity182.32 m³·mol⁻¹ChemAxon
Polarizability71.81 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-0100094000-9c4857dace576149c6deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-0000189000-7121ff06cc07cf8c1c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kdj-0000594000-f90a5e5b8377ac4bf5d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-0000930000-53b96c5ba0cb501d7bf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0000093000-9e411f7cb2ab4066b7d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-114j-0000091000-914d79acd0bcc11f6d8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01tc-6100091000-b2e3291f8e766f918657View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Erythrocyte
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
ErythrocyteExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000887
DrugBank IDDB03404
Phenol Explorer Compound IDNot Available
FooDB IDFDB005746
KNApSAcK IDC00003385
Chemspider ID401223
KEGG Compound IDC06767
BioCyc IDCPD-11678
BiGG IDNot Available
Wikipedia LinkHemin
METLIN ID5845
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID50385
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available