EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:27711 - precorrin-3B

ChEBI IDCHEBI:27711
ChEBI Nameprecorrin-3B
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 and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring.
Secondary ChEBI IDsCHEBI:8372, CHEBI:14872, CHEBI:26222
Last Modified9 April 2014
DownloadsMolfile
FormulaC43H50N4O17
Net Charge0
Average Mass894.884
Monoisotopic Mass894.31710
SMILESC[C@]1(O)c2nc(c(CCC(=O)O)c2CC(=O)O)Cc2nc(c(CC(=O)O)c2CCC(=O)O)/C=C2\N=C(/C=C3\N[C@]14OC(=O)C[C@@]4(C)[C@@H]3CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CCC(=O)O
InChIInChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,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)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1
InChIKeyKJHZYYJBHKAUHS-NXWQJPGNSA-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-3B (CHEBI:27711) is a precorrin (CHEBI:26228)
precorrin-3B (CHEBI:27711) is conjugate acid of precorrin-3B(6−) (CHEBI:77870)
precorrin-3B (CHEBI:27711) is conjugate acid of precorrin-3B(7−) (CHEBI:58522)
Incoming Relation(s)
precorrin-3B(6−) (CHEBI:77870) is conjugate base of precorrin-3B (CHEBI:27711)
precorrin-3B(7−) (CHEBI:58522) is conjugate base of precorrin-3B (CHEBI:27711)
IUPAC Name 
3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxyethyl)-3,8,17-tris(carboxymethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-131,14-carbolactone
Synonym  Source
Precorrin 3BKEGG COMPOUND
Manual XrefsDatabases
C06406KEGG COMPOUND
Registry NumbersSources
Beilstein:6365776Beilstein