Molecule

(3S)-3-(butanoyloxy)-4-(trimethylammonio)butanoate

AlkaPlorer ID: AK321223

Synonym: None

IUPAC Name: 3-butanoyloxy-4-(trimethylazaniumyl)butanoate

SMILES: CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

InChI: InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3

InChIKey: QWYFHHGCZUCMBN-UHFFFAOYSA-N

PubChem CID: 89442497

CAS: 1492-26-8

LOTUS: LTS0095838

NPASS: NPC325180

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota

Molecule Weight: 231.292

TPSA？: 66.43

MolLogP？: -0.4554999999999982

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	Solute carrier family 22 member 21	Activity	13.0	%	10.1074/jbc.m005340200
Mus musculus	Solute carrier family 22 member 5	Activity	66.0	%	10.1074/jbc.m005340200
None	No relevant target	pKa	3.56	None	10.1007/s11095-013-1232-z

AKRT ID	Reaction	Reaction Link ID
AKRT007400	CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C>>C[N+](C)(C)CC(O)CC(=O)O	enzymemap_31690
AKRT007401	CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C>>C[N+](C)(C)C[C@H](O)CC(=O)O	enzymemap_31671
AKRT007427	CCCC(=O)[CoA].C[N+](C)(C)CC(O)CC(=O)O>>CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	enzymemap_31690
AKRT007428	CCCC(=O)[CoA].C[N+](C)(C)C[C@H](O)CC(=O)O>>CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	enzymemap_31671
AKRT024921	[CoA].CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C>>CCCC(=O)[CoA]	enzymemap_31671