Molecule

Canaline

AlkaPlorer ID: AK012428

Synonym: None

IUPAC Name: (2S)-2-amino-4-aminooxybutanoic acid

SMILES: NOCC[C@H](N)C(=O)O

InChI: InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1

InChIKey: FQPGMQABJNQLLF-VKHMYHEASA-N

PubChem CID: 441443

CAS: 496-93-5

LOTUS: LTS0053367

SuperNatural Ⅲ: SN0092844-02

NPASS: NPC136159

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Pulicaria arabica	Pulicaria	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Achillea moschata	Achillea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Deamia testudo	Deamia	Cactaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 134.13500000000002

TPSA？: 98.57

MolLogP？: -1.321299999999999

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Plasmodium falciparum	Plasmodium falciparum	IC50	0.0	nM	10.1016/j.bmc.2010.01.068

AKRT ID	Reaction	Reaction Link ID
AKRT016253	N=C(N)NOCC[C@H](N)C(=O)O>>NOCC[C@H](N)C(=O)O	RXN-34
AKRT017167	NC(=O)OP(=O)(O)O.NOCC[C@H](N)C(=O)O>>NC(=O)NOCC[C@H](N)C(=O)O	RXN-9
AKRT018552	NOCC[C@H](N)C(=O)O.N=C(N)NCC(=O)O>>N=C(N)NOCC[C@H](N)C(=O)O	enzymemap_28159
AKRT018553	NOCC[C@H](N)C(=O)O.N=C(N)NCCC[C@H](N)C(=O)O>>N=C(N)NOCC[C@H](N)C(=O)O	enzymemap_28152
AKRT018554	NOCC[C@H](N)C(=O)O>>N[C@@H](CCO)C(=O)O	RXN-35
AKRT019352	N[C@@H](CCO)C(=O)O>>NOCC[C@H](N)C(=O)O	RXN-25