EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:5763 - hordatine B

ChEBI IDCHEBI:5763
ChEBI Namehordatine B
Stars
DefinitionA member of the class of benzofurans that is a heterodimer of feruloylagmatine and para-coumarylagmatine where the former's hydroxy group has reacted across the latter's ethene double bond resulting in oxidative coupling to form a furan ring.
Last Modified3 August 2014
DownloadsMolfile
FormulaC29H40N8O5
Net Charge0
Average Mass580.690
Monoisotopic Mass580.31217
SMILESCOc1cc(/C=C/C(=O)NCCCCNC(=N)N)cc2c1O[C@H](c1ccc(O)cc1)[C@H]2C(=O)NCCCCNC(=N)N
InChIInChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1
InChIKeyLRLXAXGCQUOKIO-LHYVIZPNSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
hordatine B (CHEBI:5763) has functional parent p-coumaroylagmatine (CHEBI:32818)
hordatine B (CHEBI:5763) has functional parent feruloylagmatine (CHEBI:75544)
hordatine B (CHEBI:5763) has role metabolite (CHEBI:25212)
hordatine B (CHEBI:5763) is a aromatic ether (CHEBI:35618)
hordatine B (CHEBI:5763) is a benzofurans (CHEBI:35259)
hordatine B (CHEBI:5763) is a dicarboxylic acid diamide (CHEBI:35779)
hordatine B (CHEBI:5763) is a guanidines (CHEBI:24436)
hordatine B (CHEBI:5763) is a phenols (CHEBI:33853)
IUPAC Name 
(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
Manual XrefsDatabases
C08308KEGG COMPOUND
C00001416KNApSAcK
Registry NumbersSources
CAS:10502-21-3KEGG COMPOUND