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

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tamoxifen

	Properties	Image
MNX_ID	MNXM2035
reference	chebi:41774
formula	C₂₆H₂₉NO
global charge	0
mol weight	371.524
InChIKey	NKANXQFJJICGDU-QPLCGJKRSA-N
InChI	InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
SMILES	CC/C(C1=CC=CC=C1)=C(\C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1

MNX internals

InChI (mnx)	InChI=1/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
SMILES (mnx)	[CH3:1][CH2:4]/[C:25]([C:21]1=[CH:11][CH:7]=[CH:5][CH:8]=[CH:12]1)=[C:26](\[C:22]1=[CH:13][CH:9]=[CH:6][CH:10]=[CH:14]1)[C:23]1=[CH:16][CH:18]=[C:24]([O:28][CH2:20][CH2:19][N:27]([CH3:2])[CH3:3])[CH:17]=[CH:15]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-9838650 reactomeM:R-ALL-9838650 CHEBI:41774 chebi:41774 NKANXQFJJICGDU-QPLCGJKRSA-N	tamoxifen (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine (Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine 1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene 1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine Apo-Tamox Crisafeno Diemon Tamoxifen tamoxifene tamoxifeno tamoxifenum trans-Tamoxifen
kegg.compound:C07108 keggC:C07108 NKANXQFJJICGDU-QPLCGJKRSA-N	Tamoxifen
kegg.drug:D08559 keggD:D08559 NKANXQFJJICGDU-QPLCGJKRSA-N	Tamoxifen (INN) Tamoplex (TN) Tamoxifen (TN)
vmhM:tmxfn vmhmetabolite:tmxfn NKANXQFJJICGDU-QPLCGJKRSA-N	Tamoxifen (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine
hmdb:HMDB0014813 NKANXQFJJICGDU-QPLCGJKRSA-N	Tamoxifen (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine (Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine (Z)-2-(Para-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine 1-Para-b-dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene 1-Para-beta-dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene 1-p-b-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene 1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene 1-p-beta-dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene Apo-tamox Citofen Citrate, tamoxifen Crisafeno Diemon Gen-tamoxifen Istubol Noltam Nolvadex Nourytam Novaldex Oncomox Retaxim Savient brand OF tamoxifen citrate Soltamox Tamofen Tamone Tamoplex Tamoxasta Tamoxifen citrate Tamoxifene Tamoxifeno Tamoxifenum Tomaxithen Valodex Zemide Zitazonium tamoxifen trans-Tamoxifen
seed.compound:cpd04382 seedM:cpd04382 NKANXQFJJICGDU-QPLCGJKRSA-O	Tamoxifen tamoxifen
metacyc.compound:CPD-4541 metacycM:CPD-4541 NKANXQFJJICGDU-QPLCGJKRSA-O	tamoxifen Nolvadex
hmdb:HMDB14813 chebi:41767 chebi:9396 keggC:M_C07108 keggD:M_D08559 seedM:M_cpd04382 vmhM:M_tmxfn	secondary/obsolete/fantasy identifier