MiMeDB: Showing metabocard for Syringolin E (MMDBc0003139)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:15:50 UTC

Update Date

2025-10-07 16:04:41 UTC

Metabolite ID

MMDBc0003139

Metabolite Identification

Common Name

Syringolin E

Description

Syringolin E is a cyclic peptide belonging to the class of natural products. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123152D          

 38 38  0  0  0  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    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
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    5.0013   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   11.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 26 13  1  4  0  0  0
 26 19  2  0  0  0  0
 27 17  1  4  0  0  0
 27 22  2  0  0  0  0
 28 18  1  4  0  0  0
 28 23  2  0  0  0  0
 29 20  1  4  0  0  0
 29 25  2  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
M  END


  Mrv1652305142123152D          

 38 38  0  0  0  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    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
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    5.0013   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   11.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 26 13  1  4  0  0  0
 26 19  2  0  0  0  0
 27 17  1  4  0  0  0
 27 22  2  0  0  0  0
 28 18  1  4  0  0  0
 28 23  2  0  0  0  0
 29 20  1  4  0  0  0
 29 25  2  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003139

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\C(O)=NCCCCC(N=C(O)C(N=C(O)NC(C(C)CC)C(O)=O)C(C)C)C(O)=NC1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N5O6/c1-7-16(6)21(24(34)35)30-25(36)29-20(15(4)5)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h11-12,14-18,20-21H,7-10,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)/b12-11-

> <INCHI_KEY>
MVRGGCMKXHTGLM-QXMHVHEDSA-N

> <FORMULA>
C25H43N5O6

> <MOLECULAR_WEIGHT>
509.648

> <EXACT_MASS>
509.321334125

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.24879203072465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
-0.7507486726972709

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-0.16188555833589557

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.66441102342485

> <JCHEM_PKA_STRONGEST_BASIC>
15.361295210437559

> <JCHEM_POLAR_SURFACE_AREA>
179.69

> <JCHEM_REFRACTIVITY>
136.79330000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  13.090   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  N   UNK     0       9.336  20.790   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.668  17.710   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       8.002  13.860   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       8.002  21.560   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.001  20.790   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.898  22.124   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   15                                                            
CONECT    6   16                                                            
CONECT    7    1   16                                                       
CONECT    8    9   10                                                       
CONECT    9    8   13                                                       
CONECT   10    8   18                                                       
CONECT   11   12   17   37                                                  
CONECT   12   11   19   38                                                  
CONECT   13    9   26                                                       
CONECT   14    2    3   17                                                  
CONECT   15    4    5   20                                                  
CONECT   16    6    7   21                                                  
CONECT   17   11   14   27                                                  
CONECT   18   10   22   28                                                  
CONECT   19   12   26   31                                                  
CONECT   20   15   23   29                                                  
CONECT   21   16   24   30                                                  
CONECT   22   18   27   32                                                  
CONECT   23   20   28   33                                                  
CONECT   24   21   34   35                                                  
CONECT   25   29   30   36                                                  
CONECT   26   13   19                                                       
CONECT   27   17   22                                                       
CONECT   28   18   23                                                       
CONECT   29   20   25                                                       
CONECT   30   21   25                                                       
CONECT   31   19                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₄₃N₅O₆

Average Mass

509.648

Monoisotopic Mass

509.321334125

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\C(O)=NCCCCC(N=C(O)C(N=C(O)NC(C(C)CC)C(O)=O)C(C)C)C(O)=NC1C(C)C

InChI Identifier

InChI=1S/C25H43N5O6/c1-7-16(6)21(24(34)35)30-25(36)29-20(15(4)5)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h11-12,14-18,20-21H,7-10,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)/b12-11-

InChI Key

MVRGGCMKXHTGLM-QXMHVHEDSA-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	0.039 g/L	ALOGPS
logP	2.12	ALOGPS
logP	-0.75	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-5.7	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	9	ChemAxon
Refractivity	136.79 m³·mol⁻¹	ChemAxon
Polarizability	55.25 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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	162.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	93.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	563.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	485.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	467.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	148.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1948.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	83.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	320.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	316.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	140.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	142.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	154.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	9.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	177.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	113.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	348.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1448.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	987.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Syringolin E_TMS_1	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)C(=O)O	standard non polar	2025-10-23	757.391
Gas Chromatography	Syringolin E_TMS_2	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2707.53
Gas Chromatography	Syringolin E_TMS_3	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1564.61
Gas Chromatography	Syringolin E_TMS_4	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1761.1
Gas Chromatography	Syringolin E_TMS_5	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2712.44
Gas Chromatography	Syringolin E_TMS_6	CCC(C)C(C(=O)O)N(C(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2469.39
Gas Chromatography	Syringolin E_TMS_7	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1607.97
Gas Chromatography	Syringolin E_TMS_8	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1741.2
Gas Chromatography	Syringolin E_TMS_9	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1793.75
Gas Chromatography	Syringolin E_TMS_10	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2805.71
Gas Chromatography	Syringolin E_TMS_11	CCC(C)C(C(=O)O)N(C(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1380.21
Gas Chromatography	Syringolin E_TMS_12	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1632.77
Gas Chromatography	Syringolin E_TMS_13	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2503.77
Gas Chromatography	Syringolin E_TMS_14	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1899.65
Gas Chromatography	Syringolin E_TMS_15	CCC(C)C(C(=O)O)N(C(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1488.49
Gas Chromatography	Syringolin E_TMS_16	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2203.07
Gas Chromatography	Syringolin E_TMS_17	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2024.87
Gas Chromatography	Syringolin E_TMS_18	CCC(C)C(C(=O)O)N(C(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2155.79
Gas Chromatography	Syringolin E_TMS_19	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2056.02
Gas Chromatography	Syringolin E_TMS_20	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1991.8
Gas Chromatography	Syringolin E_TMS_21	CCC(C)C(C(=O)O)N(C(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2715.61
Gas Chromatography	Syringolin E_TMS_22	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2699.62
Gas Chromatography	Syringolin E_TMS_23	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2514.21
Gas Chromatography	Syringolin E_TMS_24	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	3409.55
Gas Chromatography	Syringolin E_TMS_25	CCC(C)C(C(=O)O)N(C(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2887.87
Gas Chromatography	Syringolin E_TMS_26	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1858.98
Gas Chromatography	Syringolin E_TMS_27	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	678.221
Gas Chromatography	Syringolin E_TMS_28	CCC(C)C(C(=O)O)N(C(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2565.48
Gas Chromatography	Syringolin E_TMS_29	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2308.5
Gas Chromatography	Syringolin E_TMS_30	CCC(C)C(C(=O)O)N(C(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2153.67
Gas Chromatography	Syringolin E_TMS_31	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1200.53
Gas Chromatography	Syringolin E_TMS_32	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1749.86
Gas Chromatography	Syringolin E_TMS_33	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2094.13
Gas Chromatography	Syringolin E_TMS_34	CCC(C)C(C(=O)O)N(C(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1389.92
Gas Chromatography	Syringolin E_TMS_35	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2020.87
Gas Chromatography	Syringolin E_TMS_36	CCC(C)C(C(=O)O)N(C(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2104.26
Gas Chromatography	Syringolin E_TMS_37	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1857.9
Gas Chromatography	Syringolin E_TMS_38	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1622.84
Gas Chromatography	Syringolin E_TMS_39	CCC(C)C(C(=O)O)N(C(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1980.3
Gas Chromatography	Syringolin E_TMS_40	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2238.66
Gas Chromatography	Syringolin E_TMS_41	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2039.5
Gas Chromatography	Syringolin E_TMS_42	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2984.42
Gas Chromatography	Syringolin E_TMS_43	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1310.71
Gas Chromatography	Syringolin E_TMS_44	CCC(C)C(C(=O)O)N(C(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2973.81
Gas Chromatography	Syringolin E_TMS_45	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	-112.119
Gas Chromatography	Syringolin E_TMS_46	CCC(C)C(C(=O)O)N(C(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	463.836
Gas Chromatography	Syringolin E_TMS_47	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1869.43
Gas Chromatography	Syringolin E_TMS_48	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2403.65
Gas Chromatography	Syringolin E_TMS_49	CCC(C)C(C(=O)O)N(C(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1939.15
Gas Chromatography	Syringolin E_TMS_50	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2108.61
Gas Chromatography	Syringolin E_TMS_51	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1609.71
Gas Chromatography	Syringolin E_TMS_52	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	434.692
Gas Chromatography	Syringolin E_TMS_53	CCC(C)C(C(=O)O)N(C(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1159.64
Gas Chromatography	Syringolin E_TMS_54	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1809.91
Gas Chromatography	Syringolin E_TMS_55	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1567.96
Gas Chromatography	Syringolin E_TMS_56	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1614.02
Gas Chromatography	Syringolin E_TMS_57	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	428.995
Gas Chromatography	Syringolin E_TMS_58	CCC(C)C(C(=O)O)N(C(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2062.27
Gas Chromatography	Syringolin E_TMS_59	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1307.36
Gas Chromatography	Syringolin E_TMS_60	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2527.54
Gas Chromatography	Syringolin E_TMS_61	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	530.601
Gas Chromatography	Syringolin E_TMS_62	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2269.81
Gas Chromatography	Syringolin E_TMS_1	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)C(=O)O	standard polar	2025-10-23	871.097
Gas Chromatography	Syringolin E_TMS_2	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2475.82
Gas Chromatography	Syringolin E_TMS_3	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	863.988
Gas Chromatography	Syringolin E_TMS_4	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1039.02
Gas Chromatography	Syringolin E_TMS_5	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1393.0
Gas Chromatography	Syringolin E_TMS_6	CCC(C)C(C(=O)O)N(C(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2472.1
Gas Chromatography	Syringolin E_TMS_7	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2134.4
Gas Chromatography	Syringolin E_TMS_8	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2305.14
Gas Chromatography	Syringolin E_TMS_9	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1984.79
Gas Chromatography	Syringolin E_TMS_10	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1511.43
Gas Chromatography	Syringolin E_TMS_11	CCC(C)C(C(=O)O)N(C(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2589.38
Gas Chromatography	Syringolin E_TMS_12	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	694.415
Gas Chromatography	Syringolin E_TMS_13	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2331.27
Gas Chromatography	Syringolin E_TMS_14	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	793.803
Gas Chromatography	Syringolin E_TMS_15	CCC(C)C(C(=O)O)N(C(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1242.6
Gas Chromatography	Syringolin E_TMS_16	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2566.84
Gas Chromatography	Syringolin E_TMS_17	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2335.04
Gas Chromatography	Syringolin E_TMS_18	CCC(C)C(C(=O)O)N(C(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2173.67
Gas Chromatography	Syringolin E_TMS_19	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1252.44
Gas Chromatography	Syringolin E_TMS_20	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2572.28
Gas Chromatography	Syringolin E_TMS_21	CCC(C)C(C(=O)O)N(C(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2182.47
Gas Chromatography	Syringolin E_TMS_22	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1682.8
Gas Chromatography	Syringolin E_TMS_23	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	679.011
Gas Chromatography	Syringolin E_TMS_24	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2496.03
Gas Chromatography	Syringolin E_TMS_25	CCC(C)C(C(=O)O)N(C(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1504.26
Gas Chromatography	Syringolin E_TMS_26	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2112.73
Gas Chromatography	Syringolin E_TMS_27	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1148.17
Gas Chromatography	Syringolin E_TMS_28	CCC(C)C(C(=O)O)N(C(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	3222.46
Gas Chromatography	Syringolin E_TMS_29	CCC(C)C(NC(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1567.3
Gas Chromatography	Syringolin E_TMS_30	CCC(C)C(C(=O)O)N(C(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2574.38
Gas Chromatography	Syringolin E_TMS_31	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2308.38
Gas Chromatography	Syringolin E_TMS_32	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2728.67
Gas Chromatography	Syringolin E_TMS_33	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3134.83
Gas Chromatography	Syringolin E_TMS_34	CCC(C)C(C(=O)O)N(C(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1846.43
Gas Chromatography	Syringolin E_TMS_35	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1220.85
Gas Chromatography	Syringolin E_TMS_36	CCC(C)C(C(=O)O)N(C(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	4024.07
Gas Chromatography	Syringolin E_TMS_37	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1579.53
Gas Chromatography	Syringolin E_TMS_38	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2158.98
Gas Chromatography	Syringolin E_TMS_39	CCC(C)C(C(=O)O)N(C(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3260.68
Gas Chromatography	Syringolin E_TMS_40	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1844.74
Gas Chromatography	Syringolin E_TMS_41	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2833.38
Gas Chromatography	Syringolin E_TMS_42	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1840.99
Gas Chromatography	Syringolin E_TMS_43	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1741.74
Gas Chromatography	Syringolin E_TMS_44	CCC(C)C(C(=O)O)N(C(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2235.04
Gas Chromatography	Syringolin E_TMS_45	CCC(C)C(NC(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2058.83
Gas Chromatography	Syringolin E_TMS_46	CCC(C)C(C(=O)O)N(C(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2643.57
Gas Chromatography	Syringolin E_TMS_47	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2385.21
Gas Chromatography	Syringolin E_TMS_48	CCC(C)C(NC(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2240.45
Gas Chromatography	Syringolin E_TMS_49	CCC(C)C(C(=O)O)N(C(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	3520.0
Gas Chromatography	Syringolin E_TMS_50	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2590.51
Gas Chromatography	Syringolin E_TMS_51	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	3153.48
Gas Chromatography	Syringolin E_TMS_52	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1487.04
Gas Chromatography	Syringolin E_TMS_53	CCC(C)C(C(=O)O)N(C(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1628.19
Gas Chromatography	Syringolin E_TMS_54	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1786.2
Gas Chromatography	Syringolin E_TMS_55	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2865.86
Gas Chromatography	Syringolin E_TMS_56	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(O)=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2469.18
Gas Chromatography	Syringolin E_TMS_57	CCC(C)C(NC(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2911.88
Gas Chromatography	Syringolin E_TMS_58	CCC(C)C(C(=O)O)N(C(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1126.16
Gas Chromatography	Syringolin E_TMS_59	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2292.4
Gas Chromatography	Syringolin E_TMS_60	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(O)=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2924.25
Gas Chromatography	Syringolin E_TMS_61	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(O)=NC(C(=NC1CCCCN=C(O[Si](C)(C)C)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1649.46
Gas Chromatography	Syringolin E_TMS_62	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=NC(C(=NC1CCCCN=C(O)/C=C/C(C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1893.02

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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/Eubacteria	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78443916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583755

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 E (MMDBc0003139)

MOL for #<Metabolite:0x00007f9accec30b0>

3D MOL for #<Metabolite:0x00007f9accec30b0>

3D SDF for #<Metabolite:0x00007f9accec30b0>

3D-SDF for #<Metabolite:0x00007f9accec30b0>

PDB for #<Metabolite:0x00007f9accec30b0>

3D PDB for #<Metabolite:0x00007f9accec30b0>

SMILES for #<Metabolite:0x00007f9accec30b0>

INCHI for #<Metabolite:0x00007f9accec30b0>

Structure for #<Metabolite:0x00007f9accec30b0>

3D Structure for #<Metabolite:0x00007f9accec30b0>