Molecule

Spermidine; N''-Ac

AlkaPlorer ID: AK058419

Synonym: N-[4-[(3-Aminopropyl)amino]butyl]acetamide, N1-(3-Aminopropyl)-N4-acetyl-1,4-butanediamine, N8-Acetylspermidine

IUPAC Name: 4-acetamidobutyl(3-azaniumylpropyl)azanium

SMILES: CC(=O)NCCCC[NH2+]CCC[NH3+]

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

InChIKey: FONIWJIDLJEJTL-UHFFFAOYSA-P

PubChem CID: 25201125

CAS: 34450-15-2

NPASS: NPC327739

COCONUT: CNP0348437

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Molecule Weight: 189.303

TPSA？: 73.35

MolLogP？: -1.9018999999999968

Number of H-Donors: 3

Number of H-Acceptors: 1

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Polyamine oxidase	Km	11000.0	nM	10.1021/jm00125a010
None	Unchecked	Km	11000.0	nM	10.1021/jm00091a009

AKRT ID	Reaction	Reaction Link ID
AKRT002275	CC(=O)N(CCCCNCCCN)C(C)=O>>CC(=O)NCCCCNCCCN	enzymemap_77562
AKRT002428	CC(=O)NCCCCNCCCN.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O>>CC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O	enzymemap_90276
AKRT002429	CC(=O)NCCCCNCCCN>>CC(=O)NCCCC=O	RXN-10463
AKRT002430	CC(=O)NCCCCNCCCN>>CC(=O)O	enzymemap_77381
AKRT002431	CC(=O)NCCCCNCCCN>>CC(=O)O.NCCCCNCCCN	None
AKRT002432	CC(=O)NCCCCNCCCN>>NCCCCNCCCN	ACETYLSPERMIDINE-DEACETYLASE-RXN
AKRT002433	CC(=O)NCCCCNCCCNC(C)=O>>CC(=O)NCCCCNCCCN	enzymemap_77564
AKRT004490	CC(=O)[CoA].CC(=O)NCCCCNCCCN>>CC(=O)NCCCCNCCCNC(C)=O	enzymemap_31492
AKRT004626	CC(=O)[CoA].NCCCCNCCCN>>CC(=O)NCCCCNCCCN	RXN0-7165