hordatine A (CHEBI:5762)

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CHEBI:5762 - hordatine A

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ChEBI ID	CHEBI:5762
ChEBI Name	hordatine A
Stars
Definition	A member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring.
Last Modified	3 August 2014
Downloads	Molfile

Formula	C28H38N8O4
Net Charge	0
Average Mass	550.664
Monoisotopic Mass	550.30160
SMILES	N=C(N)NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCNC(=N)N)[C@@H](c1ccc(O)cc1)O2
InChI	InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1
InChIKey	KVYNYRIOAYQBFK-AIIPJEMGSA-N

Roles Classification

Biological Roles:	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. adrenergic antagonist An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists.
Application:	adrenergic antagonist An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists.

ChEBI Ontology

Outgoing Relation(s)
	hordatine A (CHEBI:5762) has functional parent p-coumaroylagmatine (CHEBI:32818)
	hordatine A (CHEBI:5762) has role adrenergic antagonist (CHEBI:37887)
	hordatine A (CHEBI:5762) has role metabolite (CHEBI:25212)
	hordatine A (CHEBI:5762) is a aromatic ether (CHEBI:35618)
	hordatine A (CHEBI:5762) is a benzofurans (CHEBI:35259)
	hordatine A (CHEBI:5762) is a dicarboxylic acid diamide (CHEBI:35779)
	hordatine A (CHEBI:5762) is a guanidines (CHEBI:24436)
	hordatine A (CHEBI:5762) 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)-2,3-dihydro-1-benzofuran-3-carboxamide

Manual Xrefs	Databases
C08307	KEGG COMPOUND
HMDB0030461	HMDB
C00001415	KNApSAcK

Registry Numbers	Sources
CAS:7073-64-5	KEGG COMPOUND

Citations