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CHEBI:28307 - precorrin-3A

ChEBI IDCHEBI:28307
ChEBI Nameprecorrin-3A
Stars
DefinitionThe intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework.
Secondary ChEBI IDsCHEBI:8371, CHEBI:14871, CHEBI:26221
Last Modified30 March 2010
DownloadsMolfile
FormulaC43H50N4O16
Net Charge0
Average Mass878.885
Monoisotopic Mass878.32218
SMILESC/C1=C2/N/C(=C\C3=N/C(=C\c4nc(c(CCC(=O)O)c4CC(=O)O)Cc4nc1c(CC(=O)O)c4CCC(=O)O)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O
InChIInChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1
InChIKeyAILJETHLKULYHE-IHDLTXBCSA-N
Roles Classification
Biological Role:
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-3A (CHEBI:28307) is a precorrin (CHEBI:26228)
precorrin-3A (CHEBI:28307) is conjugate acid of precorrin-3A(7−) (CHEBI:58561)
Incoming Relation(s)
precorrin-3A(7−) (CHEBI:58561) is conjugate base of precorrin-3A (CHEBI:28307)
IUPAC Name 
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
Synonym  Source
Precorrin 3AKEGG COMPOUND
Manual XrefsDatabases
C05772KEGG COMPOUND
Registry NumbersSources
Beilstein:7070339Beilstein