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CHEBI:83282 - ferriheme a3(1−)

Default Structure
ChEBI IDCHEBI:83282
ChEBI Nameferriheme a3(1−)
Stars
ASCII Nameferriheme a3(1-)
DefinitionA dicarboxylic acid anion obtained by deprotonation of the carboxy groups of ferriheme a3. Major structure at pH 7.3.
Last Modified15 April 2020
SubmitterAnne Morgat
DownloadsMolfile
FormulaC49H60FeN4O6
Net Charge-1
Average Mass856.886
Monoisotopic Mass856.38677
SMILES[H]C(=O)C1=C(CCC(=O)[O-])C2=[N]3C1=Cc1c(C)c([C@@H](O)CCCC(C)CCCC(C)CCCC(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/C49H64N4O6.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;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-4/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t29?,30?,46-;/m0./s1
InChIKeyJDCCRDMXPNAUND-PPHJLLIRSA-J
ChEBI Ontology
Outgoing Relation(s)
ferriheme a3(1−) (CHEBI:83282) is a dicarboxylic acid anion (CHEBI:35693)
ferriheme a3(1−) (CHEBI:83282) is conjugate base of ferriheme a3 (CHEBI:83281)
Incoming Relation(s)
ferriheme a3 (CHEBI:83281) is conjugate acid of ferriheme a3(1−) (CHEBI:83282)
IUPAC Name 
{3,3'-[7-ethenyl-17-formyl-12-[(1S)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethylporphyrin-2,18-diyl-κ4N21,N22,N23,N24]dipropanoato(4−)}ferrate(1−)
UniProt Name  Source
heme a3UniProt