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

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methotrexate

	Properties	Image
MNX_ID	MNXM1105979
reference	chebi:50681
formula	C₂₀H₂₀N₈O₅
global charge	-2
mol weight	452.431
InChIKey	FBOZXECLQNJBKD-ZDUSSCGKSA-L
InChI	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1
SMILES	CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C=C1

MNX internals

InChI (mnx)	InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
SMILES (mnx)	[CH3:1][N:28]([CH2:9][C:11]1=[N:24][C:15]2=[C:16]([NH2:21])[NH:26][C:20](=[NH:22])[N:27]=[C:17]2[N:23]=[CH:8]1)[C:12]1=[CH:5][CH:3]=[C:10]([C:18]([NH:25][C@@H:13]([CH2:6][CH2:7][C:14](=[O:29])[OH:30])[C:19](=[O:32])[OH:33])=[O:31])[CH:2]=[CH:4]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:50681 chebi:50681 FBOZXECLQNJBKD-ZDUSSCGKSA-L	methotrexate (2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate methotrexate(2-)
kegg.compound:C01937 keggC:C01937 FBOZXECLQNJBKD-ZDUSSCGKSA-N	Methotrexate
kegg.drug:D00142 keggD:D00142 FBOZXECLQNJBKD-ZDUSSCGKSA-N	Methotrexate (JP18/USP/INN) Otrexup (TN) Xatmep (TN)
hmdb:HMDB0014703 FBOZXECLQNJBKD-ZDUSSCGKSA-N	Methotrexate (2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid 4-Amino-10-methylfolate 4-Amino-10-methylfolic acid 4-Amino-N(10)-methylpteroylglutamate 4-Amino-N(10)-methylpteroylglutamic acid Amethopterin Amethopterine Dicesium salt methotrexate Emtexate Emtexic acid HDMTX Hydrate, methotrexate L-Amethopterin Ledertrexate Ledertrexic acid MTX Methopterin Methotextrate Methotrexat Methotrexate hydrate Methotrexate sodium Methotrexate, (D)-isomer Methotrexate, (DL)-isomer Methotrexate, dicesium salt Methotrexate, disodium salt Methotrexate, sodium salt Methotrexatum Methotrexic acid Methylaminopterin Methylaminopterinum Metotrexato Mexate N-Bismethylpteroylglutamic acid N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamate N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid Otrexup Rheumatrex Sodium, methotrexate Trexall Xatmep methotrexate
sabiork.compound:87 sabiorkM:87 FBOZXECLQNJBKD-ZDUSSCGKSA-N	Methotrexate 2,4-Diamino-N10-methylpteroyl glutamate MTX Rheumatrex
seed.compound:cpd01330 seedM:cpd01330 FBOZXECLQNJBKD-ZDUSSCGKSA-L	Methotrexate methotrexate
CHEBI:50680 chebi:50680 FBOZXECLQNJBKD-ZDUSSCGKSA-M	methotrexate(1-) (2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate
CHEBI:44185 chebi:44185 FBOZXECLQNJBKD-ZDUSSCGKSA-N	methotrexate 4-amino-10-methylfolic acid 4-amino-N(10)-methylpteroylglutamic acid Emtexate Ledertrexate METHOTREXATE MTX Methotrexate N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid Rheumatrex Trexall methotrexatum metotrexato
metacyc.compound:CPD-6041 metacycM:CPD-6041 FBOZXECLQNJBKD-ZDUSSCGKSA-L	methotrexate amethopterin
hmdb:HMDB14703 chebi:44183 chebi:6837 keggC:M_C01937 keggD:M_D00142 seedM:M_cpd01330	secondary/obsolete/fantasy identifier