MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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abediterol

	Properties	Image
MNX_ID	MNXM102315
reference	chebi:142077
formula	C₂₅H₃₀F₂N₂O₄
global charge	0
mol weight	460.521
InChIKey	SFYAXIFVXBKRPK-QFIPXVFZSA-N
InChI	InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1
SMILES	O=C1C=CC2=C(N1)C(O)=CC=C2[C@@H](O)CNCCCCCCOCC(F)(F)C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1
SMILES (mnx)	[CH2:1]([CH2:2][CH2:7][CH2:15][O:33][CH2:17][C:25]([C:18]1=[CH:8][CH:4]=[CH:3][CH:5]=[CH:9]1)([F:26])[F:27])[CH2:6][CH2:14][NH:28][CH2:16][C@@H:22]([C:19]1=[C:20]2[CH:11]=[CH:13][C:23]([OH:32])=[N:29][C:24]2=[C:21]([OH:30])[CH:12]=[CH:10]1)[OH:31]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-9618328 reactomeM:R-ALL-9618328 CHEBI:142077 chebi:142077 SFYAXIFVXBKRPK-QFIPXVFZSA-N	abediterol 5-[(1R)-2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one 5-[(1R)-2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one LAS100977 abediterolum
kegg.drug:D10219 keggD:D10219 SFYAXIFVXBKRPK-QFIPXVFZSA-N	Abediterol (USAN/INN)
keggD:M_D10219	secondary/obsolete/fantasy identifier