Molecule

1,4-Butanediamine; N-Ac

AlkaPlorer ID: AK010247

Synonym: None

IUPAC Name: 4-acetamidobutylazanium

SMILES: CC(=O)NCCCC[NH3+]

InChI: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1

InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-O

PubChem CID: 25243990

CAS: 18233-70-0

LOTUS: LTS0125543

SuperNatural Ⅲ: SN0189237

NPASS: NPC328699

COCONUT: CNP0279373

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Saccharomyces cerevisiae	Saccharomyces	Saccharomycetaceae	Saccharomycetales	Saccharomycetes	Ascomycota	Fungi	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota

Molecule Weight: 131.199

TPSA？: 56.74

MolLogP？: -0.8553999999999988

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Polyamine oxidase	Ki	800000.0	nM	10.1021/jm00125a010
None	Unchecked	Ki	800000.0	nM	10.1021/jm00091a009

AKRT ID	Reaction	Reaction Link ID
AKRT002422	CC(=O)NCCCCN>>CC(=O)NCCCC=O	RXN-1
AKRT002423	CC(=O)NCCCCN>>CC(=O)O	enzymemap_77380
AKRT002424	CC(=O)NCCCCN>>CC(=O)O.NCCCCN	None
AKRT002425	CC(=O)NCCCCN>>NCCCCN	ACETYLPUTRESCINE-DEACETYLASE-RXN
AKRT002449	CC(=O)NCCCNCCCCN>>CC(=O)NCCCCN	26027
AKRT004075	CC(=O)O.NCCCCN>>CC(=O)NCCCCN	R01156
AKRT004402	CC(=O)[32S].NCCCCN>>CC(=O)NCCCCN	None
AKRT004489	CC(=O)[CoA].CC(=O)NCCCCN>>CC(=O)NCCCCNC(C)=O	enzymemap_31491
AKRT004625	CC(=O)[CoA].NCCCCN>>CC(=O)NCCCCN	RXN-0