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

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Ebastine

	Properties	Image
MNX_ID	MNXM51766
reference	chebi:31528
formula	C₃₂H₃₉NO₂
global charge	0
mol weight	469.669
InChIKey	MJJALKDDGIKVBE-UHFFFAOYSA-N
InChI	InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
SMILES	CC(C)(C)C1=CC=C(C(=O)CCCN2CCC(OC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1

MNX internals

InChI (mnx)	InChI=1/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
SMILES (mnx)	[CH3:1][C:32]([CH3:2])([CH3:3])[C:28]1=[CH:19][CH:17]=[C:25]([C:30]([CH2:15][CH2:10][CH2:22][N:33]2[CH2:23][CH2:20][CH:29]([O:35][CH:31]([C:26]3=[CH:11][CH:6]=[CH:4][CH:7]=[CH:12]3)[C:27]3=[CH:13][CH:8]=[CH:5][CH:9]=[CH:14]3)[CH2:21][CH2:24]2)=[O:34])[CH:16]=[CH:18]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:31528 chebi:31528 MJJALKDDGIKVBE-UHFFFAOYSA-N	Ebastine Kestine (TN) bastel ebastel ebastin erostin kestine
kegg.drug:D01478 keggD:D01478 MJJALKDDGIKVBE-UHFFFAOYSA-N	Ebastine (JP18/USAN/INN) Kestine (TN)
bigg.metabolite:ebastine biggM:ebastine MJJALKDDGIKVBE-UHFFFAOYSA-N	Ebastine c
hmdb:HMDB0060159 MJJALKDDGIKVBE-UHFFFAOYSA-N	Ebastine 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one 1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone 4-Diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine Aleva Bactil Bastel Busidril Ebastel Ebastin Ebatrol Erostin Evastel Evastin Kestin Kestine LAS W-090 LAS-W 090 RP 64305 kestin
metacyc.compound:CPD-20528 metacycM:CPD-20528 seed.compound:cpd31992 seedM:cpd31992 MJJALKDDGIKVBE-UHFFFAOYSA-N MJJALKDDGIKVBE-UHFFFAOYSA-O	ebastine
vmhM:ebastine vmhmetabolite:ebastine MJJALKDDGIKVBE-UHFFFAOYSA-N	ebastine 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one
hmdb:HMDB60159 biggM:M_ebastine keggD:M_D01478 seedM:M_cpd31992 vmhM:M_ebastine	secondary/obsolete/fantasy identifier