Molecule

Spermidine; N-Ac

AlkaPlorer ID: AK007725

Synonym: N-[3-[(4-Aminobutyl)amino]propyl]acetamide, N1-Acetylspermidine

IUPAC Name: N-[3-(4-aminobutylamino)propyl]acetamide

SMILES: CC(O)=NCCCNCCCCN

InChI: InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)

InChIKey: MQTAVJHICJWXBR-UHFFFAOYSA-N

PubChem CID: 496

CAS: 14278-49-0

LOTUS: LTS0057562

SuperNatural Ⅲ: SN0232860

NPASS: NPC321208

COCONUT: CNP0155123

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
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Molecule Weight: 187.28699999999995

TPSA？: 70.64

MolLogP？: 0.6814000000000003

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Diamine acetyltransferase 2	Drug metabolism	nan	None	10.1124/dmd.112.047274
Homo sapiens	DU-145	Stability	nan	%	10.1021/jm200293r
Homo sapiens	Polyamine oxidase	Ki	1370000.0	nM	10.1021/jm00125a010
Homo sapiens	Polyamine oxidase	Stability	nan	%	10.1021/jm200293r
Homo sapiens	Spermidine/spermine N(1)-acetyltransferase 1	Drug metabolism	nan	None	10.1124/dmd.112.047274

AKRT ID	Reaction	Reaction Link ID
AKRT002434	CC(=O)NCCCCNCCCNC(C)=O>>CC(=O)NCCCNCCCCN	enzymemap_77564
AKRT002445	CC(=O)NCCCNCCCCN.CC(=O)[CoA]>>CC(=O)NCCCCNCCCNC(C)=O	MNXR103502
AKRT002446	CC(=O)NCCCNCCCCN>>CC(=O)NCCC=O	RXN-12091
AKRT002447	CC(=O)NCCCNCCCCN>>CC(=O)NCCC=O.NCCCCN	None
AKRT002448	CC(=O)NCCCNCCCCN>>CC(=O)NCCCC=O	25864
AKRT002449	CC(=O)NCCCNCCCCN>>CC(=O)NCCCCN	26027
AKRT002450	CC(=O)NCCCNCCCCN>>CC(=O)O	51900
AKRT002451	CC(=O)NCCCNCCCCN>>CC(=O)O.NCCCCNCCCN	None
AKRT002452	CC(=O)NCCCNCCCCN>>NCCC=O	26027
AKRT002453	CC(=O)NCCCNCCCCN>>NCCCCN	RXN-12091
AKRT002454	CC(=O)NCCCNCCCCN>>NCCCCNCCCN	51900
AKRT002455	CC(=O)NCCCNCCCCN>>NCCCN	25864
AKRT002460	CC(=O)NCCCNCCCCNCCCN>>CC(=O)NCCCNCCCCN	POLYAMINE-OXIDASE-RXN
AKRT002467	CC(=O)NCCCNCCCCNCCCNC(C)=O>>CC(=O)NCCCNCCCCN	RXN-10460
AKRT004403	CC(=O)[32S].NCCCCNCCCN>>CC(=O)NCCCNCCCCN	None
AKRT004491	CC(=O)[CoA].CC(=O)NCCCNCCCCN>>CC(=O)NCCCCNCCCNC(C)=O	enzymemap_31493
AKRT004627	CC(=O)[CoA].NCCCCNCCCN>>CC(=O)NCCCNCCCCN	SPERMACTRAN-RXN