MiMeDB: Showing metabocard for Syringolin H (MMDBc0000960)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 18:39:47 UTC

Update Date

2025-10-07 16:04:24 UTC

Metabolite ID

MMDBc0000960

Metabolite Identification

Common Name

Syringolin H

Description

Syringolin H is a cyclic peptide belonging to the class of natural products. There is limited literature available on this metabolite, which may hinder a comprehensive understanding of its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142120392D          

 43 43  0  0  1  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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  6  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  1  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 21  1  0  0  0  0
 24 20  1  0  0  0  0
 26 13  1  4  0  0  0
 26 19  2  0  0  0  0
 27 17  1  0  0  0  0
 27 22  2  0  0  0  0
 18 28  1  6  0  0  0
 28 23  2  0  0  0  0
 20 29  1  1  0  0  0
 29 25  2  0  0  0  0
 21 30  1  1  0  0  0
 30 25  1  0  0  0  0
 31 19  1  0  0  0  0
 22 32  1  4  0  0  0
 23 33  1  4  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 25 36  1  4  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 16 39  1  1  0  0  0
 17 40  1  6  0  0  0
 18 41  1  1  0  0  0
 20 42  1  1  0  0  0
 21 43  1  1  0  0  0
M  END


  Mrv1652305142120392D          

 43 43  0  0  1  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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  6  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  1  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 21  1  0  0  0  0
 24 20  1  0  0  0  0
 26 13  1  4  0  0  0
 26 19  2  0  0  0  0
 27 17  1  0  0  0  0
 27 22  2  0  0  0  0
 18 28  1  6  0  0  0
 28 23  2  0  0  0  0
 20 29  1  1  0  0  0
 29 25  2  0  0  0  0
 21 30  1  1  0  0  0
 30 25  1  0  0  0  0
 31 19  1  0  0  0  0
 22 32  1  4  0  0  0
 23 33  1  4  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 25 36  1  4  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 16 39  1  1  0  0  0
 17 40  1  6  0  0  0
 18 41  1  1  0  0  0
 20 42  1  1  0  0  0
 21 43  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000960

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\[C@@]([H])(N=C(O)[C@]([H])(CCCCN=C1O)N=C(O)[C@@]([H])(NC(O)=N[C@@]([H])(C(C)C)C(O)=O)[C@@]([H])(C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N5O6/c1-7-16(6)21(30-25(36)29-20(15(4)5)24(34)35)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-/t16-,17+,18-,20-,21-/m0/s1

> <INCHI_KEY>
JDUWTSDCUGIYCU-YRZFNRGWSA-N

> <FORMULA>
C25H43N5O6

> <MOLECULAR_WEIGHT>
509.648

> <EXACT_MASS>
509.321334125

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.99860732327568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
-0.8307305370047005

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-0.04730750171997489

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.603298115608866

> <JCHEM_PKA_STRONGEST_BASIC>
15.30102999658025

> <JCHEM_POLAR_SURFACE_AREA>
179.69

> <JCHEM_REFRACTIVITY>
136.79330000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{N-[(1S,2S)-1-{[(3Z,5S,8S)-2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6-trien-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic 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      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -4.001   0.770   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.897  -7.494   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.335   4.620   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.000  -4.620   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.667  -0.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.000   9.240   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.001   2.310   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   39                                             
CONECT   17   11   14   27   40                                             
CONECT   18   10   22   28   41                                             
CONECT   19   12   26   31                                                  
CONECT   20   15   24   29   42                                             
CONECT   21   16   23   30   43                                             
CONECT   22   18   27   32                                                  
CONECT   23   21   28   33                                                  
CONECT   24   20   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                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₄₃N₅O₆

Average Mass

509.648

Monoisotopic Mass

509.321334125

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\[C@@]([H])(N=C(O)[C@]([H])(CCCCN=C1O)N=C(O)[C@@]([H])(NC(O)=N[C@@]([H])(C(C)C)C(O)=O)[C@@]([H])(C)CC)C(C)C

InChI Identifier

InChI=1S/C25H43N5O6/c1-7-16(6)21(30-25(36)29-20(15(4)5)24(34)35)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-/t16-,17+,18-,20-,21-/m0/s1

InChI Key

JDUWTSDCUGIYCU-YRZFNRGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine 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	0.037 g/L	ALOGPS
logP	2.1	ALOGPS
logP	-0.83	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-5.6	ChemAxon
pKa (Strongest Basic)	15.3	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	54 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	138.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	85.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	571.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	495.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	483.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	150.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1981.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	84.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	323.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	324.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	136.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	143.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	156.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	168.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	117.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	358.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1470.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1004.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Syringolin H_TMS_1	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard non polar	2025-10-23	1307.27
Gas Chromatography	Syringolin H_TMS_2	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O	standard non polar	2025-10-23	2642.13
Gas Chromatography	Syringolin H_TMS_3	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard non polar	2025-10-23	1176.55
Gas Chromatography	Syringolin H_TMS_4	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O	standard non polar	2025-10-23	1583.59
Gas Chromatography	Syringolin H_TMS_5	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O	standard non polar	2025-10-23	2531.75
Gas Chromatography	Syringolin H_TMS_6	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2741.44
Gas Chromatography	Syringolin H_TMS_7	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard non polar	2025-10-23	2648.28
Gas Chromatography	Syringolin H_TMS_8	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard non polar	2025-10-23	1793.63
Gas Chromatography	Syringolin H_TMS_9	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2071.02
Gas Chromatography	Syringolin H_TMS_10	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard non polar	2025-10-23	2376.1
Gas Chromatography	Syringolin H_TMS_11	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2213.27
Gas Chromatography	Syringolin H_TMS_12	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O	standard non polar	2025-10-23	3682.47
Gas Chromatography	Syringolin H_TMS_13	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O	standard non polar	2025-10-23	2491.39
Gas Chromatography	Syringolin H_TMS_14	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard non polar	2025-10-23	2109.95
Gas Chromatography	Syringolin H_TMS_15	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2738.13
Gas Chromatography	Syringolin H_TMS_16	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard non polar	2025-10-23	2287.93
Gas Chromatography	Syringolin H_TMS_17	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard non polar	2025-10-23	2521.96
Gas Chromatography	Syringolin H_TMS_18	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2432.52
Gas Chromatography	Syringolin H_TMS_19	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O	standard non polar	2025-10-23	1404.77
Gas Chromatography	Syringolin H_TMS_20	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1062.04
Gas Chromatography	Syringolin H_TMS_21	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2220.63
Gas Chromatography	Syringolin H_TMS_22	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard non polar	2025-10-23	1886.93
Gas Chromatography	Syringolin H_TMS_23	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	222.276
Gas Chromatography	Syringolin H_TMS_24	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard non polar	2025-10-23	3448.75
Gas Chromatography	Syringolin H_TMS_25	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2445.7
Gas Chromatography	Syringolin H_TMS_26	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	860.639
Gas Chromatography	Syringolin H_TMS_27	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard non polar	2025-10-23	1495.32
Gas Chromatography	Syringolin H_TMS_28	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2087.31
Gas Chromatography	Syringolin H_TMS_29	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	-53.1928
Gas Chromatography	Syringolin H_TMS_30	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2248.07
Gas Chromatography	Syringolin H_TMS_31	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1448.3
Gas Chromatography	Syringolin H_TMS_32	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O	standard non polar	2025-10-23	966.75
Gas Chromatography	Syringolin H_TMS_33	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard non polar	2025-10-23	724.686
Gas Chromatography	Syringolin H_TMS_34	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2167.14
Gas Chromatography	Syringolin H_TMS_35	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard non polar	2025-10-23	1225.2
Gas Chromatography	Syringolin H_TMS_36	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	3890.03
Gas Chromatography	Syringolin H_TMS_37	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1473.85
Gas Chromatography	Syringolin H_TMS_38	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard non polar	2025-10-23	2119.1
Gas Chromatography	Syringolin H_TMS_39	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1827.51
Gas Chromatography	Syringolin H_TMS_40	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1870.45
Gas Chromatography	Syringolin H_TMS_41	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2226.6
Gas Chromatography	Syringolin H_TMS_42	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1872.88
Gas Chromatography	Syringolin H_TMS_43	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard non polar	2025-10-23	1551.31
Gas Chromatography	Syringolin H_TMS_44	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1747.62
Gas Chromatography	Syringolin H_TMS_45	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	445.766
Gas Chromatography	Syringolin H_TMS_46	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	905.855
Gas Chromatography	Syringolin H_TMS_47	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1548.72
Gas Chromatography	Syringolin H_TMS_48	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1193.35
Gas Chromatography	Syringolin H_TMS_49	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1946.11
Gas Chromatography	Syringolin H_TMS_50	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1925.59
Gas Chromatography	Syringolin H_TMS_51	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1026.25
Gas Chromatography	Syringolin H_TMS_52	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard non polar	2025-10-23	1242.8
Gas Chromatography	Syringolin H_TMS_53	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	3242.44
Gas Chromatography	Syringolin H_TMS_54	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2492.38
Gas Chromatography	Syringolin H_TMS_55	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	981.068
Gas Chromatography	Syringolin H_TMS_56	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	3163.43
Gas Chromatography	Syringolin H_TMS_57	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1775.82
Gas Chromatography	Syringolin H_TMS_58	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2830.95
Gas Chromatography	Syringolin H_TMS_59	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2360.78
Gas Chromatography	Syringolin H_TMS_60	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	426.079
Gas Chromatography	Syringolin H_TMS_61	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard non polar	2025-10-23	3754.59
Gas Chromatography	Syringolin H_TMS_62	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1657.12
Gas Chromatography	Syringolin H_TMS_1	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard polar	2025-10-23	1676.69
Gas Chromatography	Syringolin H_TMS_2	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O	standard polar	2025-10-23	2588.0
Gas Chromatography	Syringolin H_TMS_3	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard polar	2025-10-23	2432.1
Gas Chromatography	Syringolin H_TMS_4	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O	standard polar	2025-10-23	2341.73
Gas Chromatography	Syringolin H_TMS_5	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O	standard polar	2025-10-23	2449.73
Gas Chromatography	Syringolin H_TMS_6	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2290.28
Gas Chromatography	Syringolin H_TMS_7	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard polar	2025-10-23	3355.95
Gas Chromatography	Syringolin H_TMS_8	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard polar	2025-10-23	3372.34
Gas Chromatography	Syringolin H_TMS_9	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1419.28
Gas Chromatography	Syringolin H_TMS_10	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard polar	2025-10-23	1874.25
Gas Chromatography	Syringolin H_TMS_11	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1418.74
Gas Chromatography	Syringolin H_TMS_12	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O	standard polar	2025-10-23	365.473
Gas Chromatography	Syringolin H_TMS_13	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O	standard polar	2025-10-23	2409.8
Gas Chromatography	Syringolin H_TMS_14	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard polar	2025-10-23	3618.77
Gas Chromatography	Syringolin H_TMS_15	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2841.53
Gas Chromatography	Syringolin H_TMS_16	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard polar	2025-10-23	2956.29
Gas Chromatography	Syringolin H_TMS_17	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard polar	2025-10-23	2207.89
Gas Chromatography	Syringolin H_TMS_18	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1259.48
Gas Chromatography	Syringolin H_TMS_19	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O	standard polar	2025-10-23	1858.38
Gas Chromatography	Syringolin H_TMS_20	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2646.55
Gas Chromatography	Syringolin H_TMS_21	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2857.2
Gas Chromatography	Syringolin H_TMS_22	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard polar	2025-10-23	1250.85
Gas Chromatography	Syringolin H_TMS_23	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2840.52
Gas Chromatography	Syringolin H_TMS_24	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard polar	2025-10-23	2178.67
Gas Chromatography	Syringolin H_TMS_25	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1524.2
Gas Chromatography	Syringolin H_TMS_26	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1059.3
Gas Chromatography	Syringolin H_TMS_27	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard polar	2025-10-23	2867.3
Gas Chromatography	Syringolin H_TMS_28	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1047.5
Gas Chromatography	Syringolin H_TMS_29	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O)C(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2984.39
Gas Chromatography	Syringolin H_TMS_30	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2725.17
Gas Chromatography	Syringolin H_TMS_31	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2987.12
Gas Chromatography	Syringolin H_TMS_32	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O	standard polar	2025-10-23	1803.56
Gas Chromatography	Syringolin H_TMS_33	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard polar	2025-10-23	2369.26
Gas Chromatography	Syringolin H_TMS_34	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3100.62
Gas Chromatography	Syringolin H_TMS_35	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard polar	2025-10-23	876.387
Gas Chromatography	Syringolin H_TMS_36	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2521.19
Gas Chromatography	Syringolin H_TMS_37	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1263.21
Gas Chromatography	Syringolin H_TMS_38	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard polar	2025-10-23	1707.7
Gas Chromatography	Syringolin H_TMS_39	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1523.23
Gas Chromatography	Syringolin H_TMS_40	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1953.51
Gas Chromatography	Syringolin H_TMS_41	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3473.6
Gas Chromatography	Syringolin H_TMS_42	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1622.33
Gas Chromatography	Syringolin H_TMS_43	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C	standard polar	2025-10-23	1808.96
Gas Chromatography	Syringolin H_TMS_44	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2412.77
Gas Chromatography	Syringolin H_TMS_45	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2594.54
Gas Chromatography	Syringolin H_TMS_46	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1314.14
Gas Chromatography	Syringolin H_TMS_47	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1614.55
Gas Chromatography	Syringolin H_TMS_48	CC[C@H](C)[C@H](NC(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	3506.21
Gas Chromatography	Syringolin H_TMS_49	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	1258.05
Gas Chromatography	Syringolin H_TMS_50	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	3963.44
Gas Chromatography	Syringolin H_TMS_51	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2044.29
Gas Chromatography	Syringolin H_TMS_52	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C	standard polar	2025-10-23	1959.34
Gas Chromatography	Syringolin H_TMS_53	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1174.14
Gas Chromatography	Syringolin H_TMS_54	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3181.07
Gas Chromatography	Syringolin H_TMS_55	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	3236.93
Gas Chromatography	Syringolin H_TMS_56	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2006.41
Gas Chromatography	Syringolin H_TMS_57	CC[C@H](C)[C@H](NC(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2288.18
Gas Chromatography	Syringolin H_TMS_58	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1424.73
Gas Chromatography	Syringolin H_TMS_59	CC[C@H](C)[C@@H](C(O)=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1476.35
Gas Chromatography	Syringolin H_TMS_60	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	148.87
Gas Chromatography	Syringolin H_TMS_61	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O[Si](C)(C)C)O[Si](C)(C)C)N(C(O)=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	standard polar	2025-10-23	2750.1
Gas Chromatography	Syringolin H_TMS_62	CC[C@H](C)[C@@H](C(=N[C@H]1CCCCN=C(O[Si](C)(C)C)/C=C/[C@H](C(C)C)N=C1O)O[Si](C)(C)C)N(C(=N[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1225.24

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

78442435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583121

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 H (MMDBc0000960)

MOL for #<Metabolite:0x00005643200c5170>

3D MOL for #<Metabolite:0x00005643200c5170>

3D SDF for #<Metabolite:0x00005643200c5170>

3D-SDF for #<Metabolite:0x00005643200c5170>

PDB for #<Metabolite:0x00005643200c5170>

3D PDB for #<Metabolite:0x00005643200c5170>

SMILES for #<Metabolite:0x00005643200c5170>

INCHI for #<Metabolite:0x00005643200c5170>

Structure for #<Metabolite:0x00005643200c5170>

3D Structure for #<Metabolite:0x00005643200c5170>