CHEBI:58518 - precorrin-5(8−)

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ChEBI Name precorrin-5(8−)
ChEBI ID CHEBI:58518
ChEBI ASCII Name precorrin-5(8-)
Definition Octacarboxylate anion of precorrin-5.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C45H46N4O17
Net Charge -8
Average Mass 914.86330
Monoisotopic Mass 914.29018
InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-8/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1
InChIKey OUPXZNRNMLYOGK-FNFWWFRLSA-F
SMILES CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O
ChEBI Ontology
Outgoing precorrin-5(8−) (CHEBI:58518) is a precorrin carboxylic acid anion (CHEBI:59140)
precorrin-5(8−) (CHEBI:58518) is conjugate base of precorrin-5 (CHEBI:27630)
precorrin-5(8−) (CHEBI:58518) is conjugate base of precorrin-5(7−) (CHEBI:77871)
Incoming precorrin-5 (CHEBI:27630) is conjugate acid of precorrin-5(8−) (CHEBI:58518)
precorrin-5(7−) (CHEBI:77871) is conjugate acid of precorrin-5(8−) (CHEBI:58518)
IUPAC Name
3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate
Last Modified
22 June 2018