Marvin  08130716442D          

 13 12  0  0  0  0            999 V2000
   -2.1434   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <ID>
CHEBI:17927

> <NAME>
N(1)-acetylspermidine

> <DEFINITION>
An acetylspermidine having the acetyl group at the N1-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12625; CHEBI:21798; CHEBI:7356

> <SYNONYM>
N1-Acetylspermidine; 1-N-acetylspermidine

> <IUPAC_NAME>
N-{3-[(4-aminobutyl)amino]propyl}acetamide

> <FORMULA>
C9H21N3O

> <MASS>
187.28266

> <MONOISOTOPIC_MASS>
187.16846

> <CHARGE>
0

> <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

> <BEILSTEIN_REGISTRY_NUMBER>
4176501

> <CAS_REGISTRY_NUMBER>
14278-49-0

> <REAXYS_REGISTRY_NUMBER>
4176501

> <CHEMIDPLUS>
14278-49-0

> <KEGG_COMPOUND_ACCESSION>
C00612

> <METACYC_ACCESSION>
CPD-568

> <PUBMED_CITATION>
22770225; 8446047

$$$$