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

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dihydrobunolol

MNXM92728 is deprecated and replaced by MNXM4144

	Properties	Image
MNX_ID	MNXM4144
reference	chebi:58611
formula	C₁₇H₂₈NO₃
global charge	1
mol weight	294.415
InChIKey	LGXDICLRWHYEIS-UHFFFAOYSA-O
InChI	InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1
SMILES	CC(C)(C)[NH2+]CC(O)COC1=C2CCCC(O)C2=CC=C1

MNX internals

InChI (mnx)	InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12?,15?
SMILES (mnx)	[CH3:1][C:17]([CH3:2])([CH3:3])[NH:18][CH2:10][CH:12]([CH2:11][O:21][C:16]1=[C:14]2[CH2:7][CH2:4][CH2:8][CH:15]([OH:20])[C:13]2=[CH:6][CH:5]=[CH:9]1)[OH:19]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58611 chebi:58611 LGXDICLRWHYEIS-UHFFFAOYSA-O	dihydrobunolol (+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+) rac-N-tert-butyl-2-hydroxy-3-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium
metacyc.compound:5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET metacycM:5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET seed.compound:cpd22163 seedM:cpd22163 LGXDICLRWHYEIS-UHFFFAOYSA-O	(+-)-5-[(tert-butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol
CHEBI:29109 chebi:29109 LGXDICLRWHYEIS-UHFFFAOYSA-N	(+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol (+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol (+/-)-Dihydrobunolol 5-[rac-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol Dihydrobunolol
kegg.compound:C04875 keggC:C04875 LGXDICLRWHYEIS-UHFFFAOYSA-N	(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol (+/-)-Dihydrobunolol
seed.compound:cpd02962 seedM:cpd02962 LGXDICLRWHYEIS-UHFFFAOYSA-O	(+/-)-Dihydrobunolol (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol
chebi:11085 chebi:18462 chebi:67 keggC:M_C04875 seedM:M_cpd02962 seedM:M_cpd22163	secondary/obsolete/fantasy identifier