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CHEBI:36179 - cytoporphyrinate

ChEBI IDCHEBI:36179
ChEBI Namecytoporphyrinate
Stars
DefinitionA doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin.
Last Modified17 April 2012
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC49H56N4O6
Net Charge-2
Average Mass797.009
Monoisotopic Mass796.42108
SMILES[H]C(=O)C1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)=C4C=C)c(C)c3CCC(=O)O
InChIInChI=1S/C49H58N4O6/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)/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-
InChIKeyXCFNIJCXPGJZSN-OCDAXXDCSA-L
ChEBI Ontology
Outgoing Relation(s)
cytoporphyrinate (CHEBI:36179) is a cyclic tetrapyrrole anion (CHEBI:58941)
cytoporphyrinate (CHEBI:36179) is conjugate base of cytoporphyrin (CHEBI:36177)
Incoming Relation(s)
cytoporphyrin (CHEBI:36177) is conjugate acid of cytoporphyrinate (CHEBI:36179)
IUPAC Name 
7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-dipropanoate
Registry NumbersSources
Gmelin:1258681Gmelin