Ketcher 06181511092D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   10.1240   -6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1202   -5.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2435   -6.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2357   -4.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -5.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7266   -4.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8829   -5.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -4.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7266   -3.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5700   -5.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4135   -4.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2571   -5.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1007   -4.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9443   -5.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7879   -4.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -6.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6543   -5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6772   -6.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4979   -4.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  4  2  0     0  0
  6  5  1  0     0  0
  8  7  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
  9  8  2  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
  9  2  1  0     0  0
  5 17  1  0     0  0
 16 18  1  0     0  0
 18 19  2  0     0  0
 18 20  1  0     0  0
M  END
> <ID>
CHEBI:86080

> <NAME>
(E)-p-coumaroylagmatine

> <DEFINITION>
A p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has E-geochemistry.

> <STAR>
3

> <SYNONYM>
trans-p-coumaroylagmatine; trans-coumaroylagmatine; 1-(trans-4'-hydroxycinnamoylamino)-4-guanidinobutane; (E)-N-(4-guanidinobutyl)-4-hydroxycinnamamide; (E)-coumaroylagmatine

> <IUPAC_NAME>
(2E)-N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide

> <FORMULA>
C14H20N4O2

> <MASS>
276.33420

> <MONOISOTOPIC_MASS>
276.15863

> <CHARGE>
0

> <SMILES>
NC(=N)NCCCCNC(=O)\C=C\c1ccc(O)cc1

> <INCHI>
InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+

> <INCHIKEY>
AKIHYQWCLCDMMI-VMPITWQZSA-N

> <REAXYS_REGISTRY_NUMBER>
6893419

$$$$