Molecule

(2-Trimethylammonioethyl)phosphonic acid betaine

AlkaPlorer ID: AK316681

Synonym: N,N,N-Trimethyl-2-phosphonoethanaminium hydroxide, inner salt, Phosphonyldeoxycholine

IUPAC Name: trimethyl(2-phosphonoethyl)azanium

SMILES: C[N+](C)(C)CCP(=O)(O)O

InChI: InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

InChIKey: VCANKBLUHKRQLL-UHFFFAOYSA-O

PubChem CID: 151927

CAS: 14596-57-7

SuperNatural Ⅲ: SN0386270

NPASS: NPC65494

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Anthopleura xanthogrammica	Anthopleura	Actiniidae	Actiniaria	Anthozoa	Cnidaria	Metazoa	Eukaryota

Molecule Weight: 168.15300000000002

TPSA？: 57.53

MolLogP？: -0.1297

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

AKRT ID	Reaction	Reaction Link ID
AKRT014375	C[N+](C)(C)CCP(=O)(O)O.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1>>C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	R02590
AKRT014376	C[N+](C)(C)CCP(=O)(O)O.O=C(O)CCC(=O)C(=O)O>>C[N+](C)(C)C[C@@H](O)P(=O)(O)O.O=C(O)CCC(=O)O.O=C=O	None
AKRT014377	C[N+](C)(C)CCP(=O)(O)O.O=C(O)CCC(=O)C(=O)O>>C[N+](C)(C)C[C@H](O)P(=O)(O)O.O=C(O)CCC(=O)O.O=C=O	None
AKRT014378	C[N+](C)(C)CCP(=O)(O)O>>C[N+](C)(C)C[C@@H](O)P(=O)(O)O	enzymemap_11094
AKRT014379	C[N+](C)(C)CCP(=O)(O)O>>C[N+](C)(C)C[C@H](O)P(=O)(O)O	RXN-21275