Terminology Service for NFDI4Health

beta-hematin

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A 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.

Term info

Label

beta-hematin

Synonyms
  • beta-hematin
  • mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-1kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]-mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-2kappa(4)N(21),N(22),N(23),N(24))dipropanoato-1kappaO(4-)]diferrate(2-)
Subsets

3_STAR

IUPAC NAME
mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-1kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]-mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-2kappa(4)N(21),N(22),N(23),N(24))dipropanoato-1kappaO(4-)]diferrate(2-) [ IUPAC ]

charge

-2

formula

C68H60Fe2N8O8

has obo namespace

chebi_ontology

id

CHEBI:55377

inchi

InChI=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-;;

inchikey

HXEIDFYYVJVSGW-AWOXZACZSA-F

mass

1228.946

monoisotopicmass

1228.32438

smiles

C1=2N3C(C=C4[N+]5=C(C=C6N7C8=CC9=[N+](C(=C1)C(=C9CCC([O-])=O)C)[Fe-2]573OC(CCC=%10C=%11C=C%12C(=C(C%13=CC%14=[N+]%15C(=CC=%16N%17C(=C(C%16C=C)C)C=C([N+]%11[Fe-2]%15%17(N%13%12)OC(CCC8=C6C)=O)C%10C)C(=C%14C=C)C)C)CCC([O-])=O)=O)C(=C4C)C=C)=C(C2C)C=C

Term relations