Molecule

3-aminobutyrate

AlkaPlorer ID: AK011830

Synonym: 'SMR000058404', 'MLS000069399', 'DL-3-AMINO-N-BUTYRIC ACID'

IUPAC Name: (3S)-3-aminobutanoic acid

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

InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

InChIKey: OQEBBZSWEGYTPG-VKHMYHEASA-N

PubChem CID: 6999806

CAS: 3775-72-2

LOTUS: LTS0054078

SuperNatural Ⅲ: SN0272322-02

NPASS: NPC57729

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Geranium pratense	Geranium	Geraniaceae	Geraniales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pinellia ternata	Pinellia	Araceae	Alismatales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 103.12099999999998

TPSA？: 63.32000000000001

MolLogP？: -0.1917

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

AKRT ID	Reaction	Reaction Link ID
AKRT005560	CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)N>>CC(C)C[C@H](N)CC(=O)O.C[C@H](N)CC(=O)O	None
AKRT005561	CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)N>>C[C@H](N)CC(=O)O	enzymemap_65811
AKRT006447	CC(CC(=O)O)NC(=O)CC[C@H](N)C(=O)O>>C[C@H](N)CC(=O)O	enzymemap_85898
AKRT006449	CC(CC(=O)O)NC(N)=O>>C[C@H](N)CC(=O)O	enzymemap_77689
AKRT010212	CC[C@H](N)C(=O)O>>C[C@H](N)CC(=O)O	enzymemap_88233
AKRT012686	C[C@@H](CC(=O)O)NC(N)=O>>C[C@H](N)CC(=O)O	enzymemap_77694
AKRT013670	C[C@H](N)CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1)Cc1ccccc1>>C[C@@H](CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)C[C@@H](N)CCCCN.C[C@H](N)CC(=O)O	None
AKRT013671	C[C@H](N)CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1)Cc1ccccc1>>C[C@H](N)CC(=O)O	enzymemap_66458
AKRT013672	C[C@H](N)CC(=O)Nc1ccc([N+](=O)[O-])cc1>>C[C@H](N)CC(=O)O	enzymemap_65812
AKRT013673	C[C@H](N)CC(=O)Nc1ccc([N+](=O)[O-])cc1>>C[C@H](N)CC(=O)O.Nc1ccc([N+](=O)[O-])cc1	None
AKRT013674	C[C@H](N)CC(=O)O>>CC(=O)CC(=O)O	enzymemap_41675