ChEBI


  9  8  0  0  0  0  0  0  0  0  1 V2000
   10.7341   -6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824   -5.9516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859   -5.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341   -6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341   -6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6824   -5.9516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341   -7.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -5.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -6.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:17431

> <NAME>
agmatine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40556; CHEBI:2514; CHEBI:13747; CHEBI:18576

> <SYNONYM>
N-(4-aminobutyl)guanidine; Agmatine; (4-aminobutyl)guanidine; (4-Aminobutyl) guanidine

> <IUPAC_NAME>
1-(4-aminobutyl)guanidine

> <FORMULA>
C5H14N4

> <MASS>
130.19162

> <MONOISOTOPIC_MASS>
130.12185

> <CHARGE>
0

> <SMILES>
NCCCCNC(N)=N

> <INCHI>
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

> <INCHIKEY>
QYPPJABKJHAVHS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
306-60-5

> <KEGG_COMPOUND_ACCESSION>
C00179

> <KNAPSACK_ACCESSION>
C00001400

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