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

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N,N-dimethylethanolamine phosphate

	Properties	Image
MNX_ID	MNXM2261
reference	chebi:58641
formula	C₄H₁₁NO₄P
global charge	-1
mol weight	168.109
InChIKey	BLHVJAAEHMLMOI-UHFFFAOYSA-M
InChI	InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1
SMILES	C[NH+](C)CCOP(=O)([O-])[O-]

MNX internals

InChI (mnx)	InChI=1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)
SMILES (mnx)	[CH3:1][N:5]([CH3:2])[CH2:3][CH2:4][O:9][P:10]([OH:6])([OH:7])=[O:8]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58641 chebi:58641 BLHVJAAEHMLMOI-UHFFFAOYSA-M	N,N-dimethylethanolamine phosphate 2-(dimethylazaniumyl)ethyl phosphate N,N-dimethylethanolamine phosphate(1-)
CHEBI:31997 chebi:31997 BLHVJAAEHMLMOI-UHFFFAOYSA-N	N,N-dimethylethanolamine phosphate 2-(dimethylamino)ethyl dihydrogen phosphate 2-dimethylaminoethyl phosphate Phosphodimethylethanolamine demanyl phosphate phosphoric acid, mono(2-(dimethylamino)ethyl) ester
metacyc.compound:CPD-5441 metacycM:CPD-5441 BLHVJAAEHMLMOI-UHFFFAOYSA-M	N-dimethylethanolamine phosphate N,N-dimethylethanolamine phosphate P-DME dimethylethanolamine phosphate
bigg.metabolite:HC01842 biggM:HC01842 sabiork.compound:15462 sabiorkM:15462 kegg.compound:C13482 keggC:C13482 BLHVJAAEHMLMOI-UHFFFAOYSA-L BLHVJAAEHMLMOI-UHFFFAOYSA-N	Phosphodimethylethanolamine
hmdb:HMDB0060244 BLHVJAAEHMLMOI-UHFFFAOYSA-N	Phosphodimethylethanolamine 2-Dimethylaminoethyl phosphate 2-Dimethylaminoethyl phosphoric acid Demanyl phosphate Demanyl phosphoric acid N,N-Dimethylethanolamine phosphoric acid Phosphate, mono(2-(dimethylamino)ethyl) ester Phosphoric acid, mono(2-(dimethylamino)ethyl) ester [2-(dimethylamino)ethoxy]phosphonic acid phosphodimethylethanolamine
vmhM:HC01842 vmhmetabolite:HC01842 BLHVJAAEHMLMOI-UHFFFAOYSA-L	Phosphodimethylethanolamine 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
seed.compound:cpd09444 seedM:cpd09444 BLHVJAAEHMLMOI-UHFFFAOYSA-M	Phosphodimethylethanolamine N,N-dimethylethanolamine phosphate N-dimethylethanolamine phosphate P-DME dimethylethanolamine phosphate
hmdb:HMDB60244 biggM:M_HC01842 keggC:M_C13482 seedM:M_cpd09444 vmhM:M_HC01842	secondary/obsolete/fantasy identifier