CHEBI:64064 - 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol

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ChEBI Name 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol
ChEBI ID CHEBI:64064
Definition A phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C25H37NO4
Net Charge 0
Average Mass 415.56560
Monoisotopic Mass 415.27226
InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
InChIKey GIIZNNXWQWCKIB-UHFFFAOYSA-N
SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol (CHEBI:64064) has functional parent phenylethanolamine (CHEBI:16343)
2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol (CHEBI:64064) is a ether (CHEBI:25698)
2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol (CHEBI:64064) is a phenols (CHEBI:33853)
2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol (CHEBI:64064) is a primary alcohol (CHEBI:15734)
2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol (CHEBI:64064) is a secondary alcohol (CHEBI:35681)
2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol (CHEBI:64064) is a secondary amino compound (CHEBI:50995)
Incoming (R)-salmeterol (CHEBI:64062) is a 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol (CHEBI:64064)
(S)-salmeterol (CHEBI:64063) is a 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol (CHEBI:64064)
IUPAC Name
2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol
Manual Xrefs Databases
C07241 KEGG COMPOUND
D05792 KEGG DRUG
LSM-1240 LINCS
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Registry Number Type Source
89365-50-4 CAS Registry Number KEGG COMPOUND
Last Modified
24 February 2016