MiMeDB: Showing metabocard for Syringolin F (MMDBc0010870)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:55:07 UTC

Update Date

2022-08-31 06:32:24 UTC

Metabolite ID

MMDBc0010870

Metabolite Identification

Common Name

Syringolin F

Description

Syringolin F belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on Syringolin F.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104552D          

 41 41  0  0  0  0            999 V2000
   -2.4219    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    5.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    5.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    5.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    2.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    3.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    4.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    3.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    1.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    6.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    6.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    3.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 27 14  1  4  0  0  0
 27 20  2  0  0  0  0
 28 18  1  4  0  0  0
 28 23  2  0  0  0  0
 29 19  1  4  0  0  0
 29 24  2  0  0  0  0
 30 21  1  4  0  0  0
 30 26  2  0  0  0  0
 31 22  1  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38  9  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 13  1  0  0  0  0
M  END


  Mrv1652305152104552D          

 41 41  0  0  0  0            999 V2000
   -2.4219    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    5.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    5.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    5.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    2.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    3.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    4.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    3.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    1.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    6.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    6.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    3.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 27 14  1  4  0  0  0
 27 20  2  0  0  0  0
 28 18  1  4  0  0  0
 28 23  2  0  0  0  0
 29 19  1  4  0  0  0
 29 24  2  0  0  0  0
 30 21  1  4  0  0  0
 30 26  2  0  0  0  0
 31 22  1  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38  9  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010870

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\C(N=C(O)C(N=C(O)NC(C(C)CC)C(O)=O)C(C)CC)C(O)=NC(C(C)C)\C([H])=C([H])/C(O)=NCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H43N5O6/c1-7-16(5)21(30-26(37)31-22(25(35)36)17(6)8-2)24(34)29-19-11-9-10-14-27-20(32)13-12-18(15(3)4)28-23(19)33/h9,11-13,15-19,21-22H,7-8,10,14H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)(H2,30,31,37)/b11-9-,13-12-

> <INCHI_KEY>
BWXSLEKEHASZOI-KBMMCUQCSA-N

> <FORMULA>
C26H43N5O6

> <MOLECULAR_WEIGHT>
521.659

> <EXACT_MASS>
521.321334125

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.91485732868537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1-{[(3Z,9Z)-2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]amino}-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
-0.5540528075155545

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-0.2733945094155663

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.0147851074612335

> <JCHEM_PKA_STRONGEST_BASIC>
15.36119379369381

> <JCHEM_POLAR_SURFACE_AREA>
179.69

> <JCHEM_REFRACTIVITY>
142.35690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1-{[(3Z,9Z)-2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]amino}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -4.521   6.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.855   8.717   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.212   7.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.522   6.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.187   2.557   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.187   7.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.521   4.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.521   9.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.148   1.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.236   0.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.749   2.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.300   4.097   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.699   2.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.724  -0.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.982   6.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.187   4.097   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.187   8.717   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.212   5.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.148   4.097   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.300   1.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.854   4.867   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.854   9.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.236   5.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.520   4.097   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.854  11.027   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.520   7.177   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.212   0.033   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.724   5.585   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.814   4.867   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -1.854   6.407   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -0.520   8.717   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       8.634   0.352   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.466   6.520   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.520   2.557   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.187  11.797   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.520  11.797   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.814   6.407   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       0.814   0.352   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.209   2.609   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.634   4.867   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.239   2.609   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   17                                                            
CONECT    7    1   16                                                       
CONECT    8    2   17                                                       
CONECT    9   10   11   38                                                  
CONECT   10    9   14                                                       
CONECT   11    9   19   39                                                  
CONECT   12   13   18   40                                                  
CONECT   13   12   20   41                                                  
CONECT   14   10   27                                                       
CONECT   15    3    4   18                                                  
CONECT   16    5    7   21                                                  
CONECT   17    6    8   22                                                  
CONECT   18   12   15   28                                                  
CONECT   19   11   23   29                                                  
CONECT   20   13   27   32                                                  
CONECT   21   16   24   30                                                  
CONECT   22   17   25   31                                                  
CONECT   23   19   28   33                                                  
CONECT   24   21   29   34                                                  
CONECT   25   22   35   36                                                  
CONECT   26   30   31   37                                                  
CONECT   27   14   20                                                       
CONECT   28   18   23                                                       
CONECT   29   19   24                                                       
CONECT   30   21   26                                                       
CONECT   31   22   26                                                       
CONECT   32   20                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₄₃N₅O₆

Average Mass

521.659

Monoisotopic Mass

521.321334125

IUPAC Name

2-{[(1-{[(3Z,9Z)-2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]amino}-3-methylpentanoic acid

Traditional Name

2-{[(1-{[(3Z,9Z)-2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]amino}-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\C(N=C(O)C(N=C(O)NC(C(C)CC)C(O)=O)C(C)CC)C(O)=NC(C(C)C)\C([H])=C([H])/C(O)=NCC1

InChI Identifier

InChI=1S/C26H43N5O6/c1-7-16(5)21(30-26(37)31-22(25(35)36)17(6)8-2)24(34)29-19-11-9-10-14-27-20(32)13-12-18(15(3)4)28-23(19)33/h9,11-13,15-19,21-22H,7-8,10,14H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)(H2,30,31,37)/b11-9-,13-12-

InChI Key

BWXSLEKEHASZOI-KBMMCUQCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Isoleucine or derivatives
Alpha-amino acid or derivatives
Methyl-branched fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Cyclic carboximidic acid
Isourea
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	2.45	ALOGPS
logP	-0.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-6	ChemAxon
pKa (Strongest Basic)	15.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.36 m³·mol⁻¹	ChemAxon
Polarizability	55.91 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

Not Available

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

Not Available

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	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

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

78444168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585986

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Syringolin F (MMDBc0010870)

MOL for #<Metabolite:0x00007fdb58b87960>

3D MOL for #<Metabolite:0x00007fdb58b87960>

3D SDF for #<Metabolite:0x00007fdb58b87960>

3D-SDF for #<Metabolite:0x00007fdb58b87960>

PDB for #<Metabolite:0x00007fdb58b87960>

3D PDB for #<Metabolite:0x00007fdb58b87960>

SMILES for #<Metabolite:0x00007fdb58b87960>

INCHI for #<Metabolite:0x00007fdb58b87960>

Structure for #<Metabolite:0x00007fdb58b87960>

3D Structure for #<Metabolite:0x00007fdb58b87960>