Marvin  06151216192D          

 30 31  0  0  0  0            999 V2000
    6.7122   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412   -7.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -8.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -5.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -5.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -8.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5712   -7.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568   -7.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -7.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4279   -7.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134   -7.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846   -7.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0003   -7.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2858   -7.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2858   -6.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7148   -8.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4292   -8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4292   -7.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7148   -7.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0003   -8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7148   -9.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7148   -6.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  8  1  2  0  0  0  0
  1  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  3  1  0  0  0  0
 21 22  1  0  0  0  0
 22 12  1  0  0  0  0
 22 23  2  0  0  0  0
 27 21  2  0  0  0  0
 21 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <ID>
CHEBI:64901

> <NAME>
mygalin

> <DEFINITION>
A member of the class of  benzamides obtained by formal condensation of the two primary amino groups of spemidine with the carboxy groups from two molecules of 2,5-dihydroxybenzoic acid.

> <STAR>
3

> <SYNONYM>
N(1),N(8)-bis(2,5-dihydroxybenzoyl)spermidine

> <IUPAC_NAME>
N-[3-({4-[(2,5-dihydroxybenzoyl)amino]butyl}amino)propyl]-2,5-dihydroxybenzamide

> <FORMULA>
C21H27N3O6

> <MASS>
417.45560

> <MONOISOTOPIC_MASS>
417.18999

> <CHARGE>
0

> <SMILES>
Oc1ccc(O)c(c1)C(=O)NCCCCNCCCNC(=O)c1cc(O)ccc1O

> <INCHI>
InChI=1S/C21H27N3O6/c25-14-4-6-18(27)16(12-14)20(29)23-10-2-1-8-22-9-3-11-24-21(30)17-13-15(26)5-7-19(17)28/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30)

> <INCHIKEY>
LOUWELXLLQURSP-UHFFFAOYSA-N

> <PUBMED_CITATION>
17157805

$$$$