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CHEBI:50602 - precorrin-2

ChEBI IDCHEBI:50602
ChEBI Nameprecorrin-2
Stars
DefinitionThe second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework.
Secondary ChEBI IDsCHEBI:8370, CHEBI:14870
Last Modified25 January 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC42H48N4O16
Net Charge0
Average Mass864.858
Monoisotopic Mass864.30653
SMILESC[C@@]1(CC(=O)O)/C2=C/c3nc(c(CCC(=O)O)c3CC(=O)O)Cc3nc(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\C(=N2)[C@H]1CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O
InChIInChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1
InChIKeyOQIIYZQTTMKFAU-ZNLOQLQNSA-N
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Roles Classification
Biological Roles:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
cofactor  An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).
cofactor  An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).
ChEBI Ontology
Outgoing Relation(s)
precorrin-2 (CHEBI:50602) has role Escherichia coli metabolite (CHEBI:76971)
precorrin-2 (CHEBI:50602) is a isobacteriochlorins (CHEBI:52582)
precorrin-2 (CHEBI:50602) is a precorrin (CHEBI:26228)
precorrin-2 (CHEBI:50602) is conjugate acid of precorrin-2(7−) (CHEBI:58827)
Incoming Relation(s)
cobalt-precorrin-2 (CHEBI:3790) has functional parent precorrin-2 (CHEBI:50602)
precorrin-2(7−) (CHEBI:58827) is conjugate base of precorrin-2 (CHEBI:50602)
IUPAC Name 
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
Synonyms  Source
15,23-DihydrosirohydrochlorinChemIDplus
DihydrosirohydrochlorinKEGG COMPOUND
Precorrin 2KEGG COMPOUND
Manual XrefsDatabases
C00007375KNApSAcK
C02463KEGG COMPOUND
Registry NumbersSources
CAS:82542-92-5KEGG COMPOUND
CAS:82542-92-5ChemIDplus