CHEBI:28629 - precorrin-8X

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name precorrin-8X
ChEBI ID CHEBI:28629
Definition The intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:8377, CHEBI:14877, CHEBI:26227
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C45H60N4O14
Net Charge 0
Average Mass 880.97646
Monoisotopic Mass 880.411
InChI InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1
InChIKey IGCZFSMEIXUSJY-FKUSVXTQSA-N
SMILES [H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O
ChEBI Ontology
Outgoing precorrin-8X (CHEBI:28629) is a precorrin (CHEBI:26228)
precorrin-8X (CHEBI:28629) is conjugate acid of precorrin-8X(7−) (CHEBI:58581)
Incoming cobalt-precorrin-8 (CHEBI:3795) has functional parent precorrin-8X (CHEBI:28629)
precorrin-8X(7−) (CHEBI:58581) is conjugate base of precorrin-8X (CHEBI:28629)
IUPAC Name
3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Synonyms Sources
(1R-(1α,2α,3β,9β,13α,17β,18α,19β))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-Corrintetrapropanoic acid ChemIDplus
Precorrin 8 KEGG COMPOUND
Precorrin 8X KEGG COMPOUND
Database Link Database
C06408 KEGG COMPOUND
View more database links
Registry Number Type Source
139663-56-2 CAS Registry Number ChemIDplus
Last Modified
04 August 2014