MiMeDB: Showing metabocard for N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine) (MMDBc0056164)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:18:34 UTC

Update Date

2022-08-12 20:09:36 UTC

Metabolite ID

MMDBc0056164

Metabolite Identification

Common Name

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

Description

N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine) belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222182D          

 41 41  0  0  0  0            999 V2000
   -7.1447   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   14.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   13.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.1737    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    8.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9697    8.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822    5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21  8  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 11  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  4  0  0  0
 31 23  2  0  0  0  0
 32 15  1  4  0  0  0
 32 24  2  0  0  0  0
 33 16  1  4  0  0  0
 33 25  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  2  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
M  CHG  2  28   1  29   1
M  END


  Mrv1652306172222182D          

 41 41  0  0  0  0            999 V2000
   -7.1447   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   14.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   13.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.1737    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    8.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9697    8.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822    5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21  8  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 11  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  4  0  0  0
 31 23  2  0  0  0  0
 32 15  1  4  0  0  0
 32 24  2  0  0  0  0
 33 16  1  4  0  0  0
 33 25  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  2  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
M  CHG  2  28   1  29   1
M  END
> <DATABASE_ID>
MMDBc0056164

> <DATABASE_NAME>
MIME

> <SMILES>
[NH3+]CCC[NH2+]CCCCN=C(O)CC(O)(CC(O)=NCCCCNCCCN=C(O)C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
WFTUITCRVHXYNE-UHFFFAOYSA-P

> <FORMULA>
C27H48N6O8

> <MOLECULAR_WEIGHT>
584.714

> <EXACT_MASS>
584.35226537

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.36815906385642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-azaniumylpropyl)[4-({3-carboxy-3-[({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)methyl]-1,3-dihydroxypropylidene}amino)butyl]azanium

> <JCHEM_LOGP>
-7.009182645048953

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
5.086077557545102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3981425862166126

> <JCHEM_PKA_STRONGEST_BASIC>
10.254700325522618

> <JCHEM_POLAR_SURFACE_AREA>
252.03999999999994

> <JCHEM_REFRACTIVITY>
177.50980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3-ammoniopropyl)[4-({3-carboxy-3-[({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)methyl]-1,3-dihydroxypropylidene}amino)butyl]azanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -13.337  20.322   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.567  18.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  25.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.567  26.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.567  21.656   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.567  24.323   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337  17.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.567  13.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  14.987   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.107  10.986   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -13.337  28.324   0.000  0.00  0.00           N+1
HETATM   29  N   UNK     0     -13.337  22.989   0.000  0.00  0.00           N+1
HETATM   30  N   UNK     0      -2.667  12.320   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -12.567  16.321   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -9.336  11.550   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       2.667  12.320   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -14.877  14.987   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.669  13.860   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.337   9.653   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -15.647  10.986   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -14.670  13.090   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   11                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    9   12                                                       
CONECT    6   13   16                                                       
CONECT    7    8   20                                                       
CONECT    8    7   21                                                       
CONECT    9    5   28                                                       
CONECT   10    1   29                                                       
CONECT   11    2   30                                                       
CONECT   12    5   29                                                       
CONECT   13    6   30                                                       
CONECT   14    3   31                                                       
CONECT   15    4   32                                                       
CONECT   16    6   33                                                       
CONECT   17   20   22                                                       
CONECT   18   23   27                                                       
CONECT   19   24   27                                                       
CONECT   20    7   17   25                                                  
CONECT   21    8   22   34                                                  
CONECT   22   17   21   35                                                  
CONECT   23   18   31   36                                                  
CONECT   24   19   32   37                                                  
CONECT   25   20   33   38                                                  
CONECT   26   27   39   40                                                  
CONECT   27   18   19   26   41                                             
CONECT   28    9                                                            
CONECT   29   10   12                                                       
CONECT   30   11   13                                                       
CONECT   31   14   23                                                       
CONECT   32   15   24                                                       
CONECT   33   16   25                                                       
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₄₈N₆O₈

Average Mass

584.714

Monoisotopic Mass

584.35226537

IUPAC Name

(3-azaniumylpropyl)[4-({3-carboxy-3-[({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)methyl]-1,3-dihydroxypropylidene}amino)butyl]azanium

Traditional Name

(3-ammoniopropyl)[4-({3-carboxy-3-[({4-[(3-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)amino]butyl}-C-hydroxycarbonimidoyl)methyl]-1,3-dihydroxypropylidene}amino)butyl]azanium

CAS Registry Number

Not Available

SMILES

[NH3+]CCC[NH2+]CCCCN=C(O)CC(O)(CC(O)=NCCCCNCCCN=C(O)C1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

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

InChI Key

WFTUITCRVHXYNE-UHFFFAOYSA-P

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Fatty amide
N-acyl-amine
Tertiary alcohol
Quaternary ammonium salt
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organic salt
Amine
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-7	ChemAxon
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	10.25	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	252.04 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	177.51 m³·mol⁻¹	ChemAxon
Polarizability	65.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0017366	Adenosine triphosphate	Adenosine monophosphate	Citryl-spermidine/3,4-dihydroxybenzoyl-citryl-spermidine:spermidine ligase	Ligation	RHEA	34755880
MMDBr0025824	N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine)	Hydrogen Ion	Petrobactin synthase	Synthesis	RHEA	34755880
MMDBr0025832	N(8),N'(8)-citryl-bis(spermidine)	Hydrogen Ion	Petrobactin synthase	Synthesis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44237335

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine) (MMDBc0056164)

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