Ketcher 05072013422D 1   1.00000     0.00000     0

 41 41  0     0  0            999 V2000
    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8661    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5260   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3921    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9281    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5260   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2580   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9901   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1240    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9901    2.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7221    1.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0     0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  5  4  2  0     0  0
  6  4  1  0     0  0
  8  7  2  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
 12 10  1  0     0  0
 11 12  1  0     0  0
  1 12  1  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  9 14  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6 23  1  0     0  0
 22 32  1  0     0  0
 32 33  1  0     0  0
 32 34  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 35 39  2  0     0  0
 38 33  2  0     0  0
 33 39  1  0     0  0
 35 40  1  0     0  0
 36 41  1  0     0  0
M  CHG  4   3  -1  18   1  27   1  31   1
M  END
> <ID>
CHEBI:149594

> <NAME>
N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine) (2+)

> <DEFINITION>
Major species at pH 7.3.

> <STAR>
2

> <SYNONYM>
N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine)

> <FORMULA>
C27H48N6O8

> <MASS>
584.714

> <MONOISOTOPIC_MASS>
584.35227

> <CHARGE>
2

> <SMILES>
C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCCC[NH2+]CCC[NH3+])O

> <INCHI>
InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/p+2

> <INCHIKEY>
WFTUITCRVHXYNE-UHFFFAOYSA-P

> <METACYC_ACCESSION>
CPD-11481

> <PUBMED_CITATION>
18758617

$$$$