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CHEBI:55377 - β-hematin

Default Structure
ChEBI IDCHEBI:55377
ChEBI Nameβ-hematin
Stars
ASCII Namebeta-hematin
DefinitionA dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin.
Last Modified31 January 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC68H60Fe2N8O8
Net Charge-2
Average Mass1228.966
Monoisotopic Mass1228.32438
SMILESC=CC1=C(C)C2=Cc3c(C=C)c(C)c4[n]3[Fe-2]356[O]C(=O)CCc7c(C)c8[n]9c7=CC7=[N+]%10C(=Cc%11c(C)c(C=C)c%12[n]%11[Fe-2]9%10([O]C(=O)CCC9=C(C)C(=C4)[N+]3=C9C=c3c(CCC(=O)[O-])c(C)c([n]35)=CC1=[N+]26)[N+]1=C(C=8)C(C=C)=C(C)C1=C%12)C(C)=C7CCC(=O)[O-]
InChIInChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(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;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+3/p-8/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyHXEIDFYYVJVSGW-AWOXZACZSA-F
ChEBI Ontology
Outgoing Relation(s)
β-hematin (CHEBI:55377) is a cyclic tetrapyrrole anion (CHEBI:58941)
IUPAC Name 
μ-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-1κ4N21,N22,N23,N24)dipropanoato(4−)]-μ-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-2κ4N21,N22,N23,N24)dipropanoato-1κO(4−)]diferrate(2−)
UniProt Name  Source
β-hematinUniProt