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CHEBI:61715 - ferroheme a(2−)

ChEBI IDCHEBI:61715
ChEBI Nameferroheme a(2−)
Stars
ASCII Nameferroheme a(2-)
DefinitionThe porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3.
Last Modified7 January 2021
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC49H54FeN4O6
Net Charge-2
Average Mass850.838
Monoisotopic Mass850.34037
SMILES[H]C(=O)C1=C(CCC(=O)[O-])C2=[N]3C1=Cc1c(C)c([C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c4[n]1[Fe]31[N]3=C(C=c5c(C)c(CCC(=O)[O-])c([n]51)=C2)C(C=C)=C(C)C3=C4
InChIInChI=1S/C49H58N4O6.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,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1
InChIKeyZGGYGTCPXNDTRV-PRYGPKJJSA-J
ChEBI Ontology
Outgoing Relation(s)
ferroheme a(2−) (CHEBI:61715) is a cyclic tetrapyrrole anion (CHEBI:58941)
ferroheme a(2−) (CHEBI:61715) is conjugate base of ferroheme a (CHEBI:36163)
Incoming Relation(s)
ferroheme a (CHEBI:36163) is conjugate acid of ferroheme a(2−) (CHEBI:61715)
IUPAC Name 
[3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-κ4N21,N22,N23,N24}dipropanoato(4−)]ferrate(2−)
UniProt Name  Source
Fe(II)-heme aUniProt