MiMeDB: Showing metabocard for Syringostatin A (MMDBc0002579)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:53:23 UTC

Update Date

2025-10-07 16:04:36 UTC

Metabolite ID

MMDBc0002579

Metabolite Identification

Common Name

Syringostatin A

Description

Syringostatin A is a cyclic lipodepsinonapeptide, a chemical class known for its bioactive properties. This metabolite has garnered attention in biomedical literature due to its antifungal and fungicidal activities against various medically important isolates. Studies have shown that syringostatin A exhibits similar antifungal efficacy to syringomycin E, with activity ranging from 2.5 to over 40 micrograms/ml, while also demonstrating comparable erythrocyte toxicity (PMID:9124827 ). Additionally, research has identified syringostatin A alongside other metabolites, such as syringomycin E and syringotoxin, produced by specific strains of microorganisms, indicating its potential role in microbial interactions (PMID:11312513 ). The kinetic parameters of syringostatin A channels have been estimated in negatively charged bilayer lipid membranes, providing insights into its mechanism of action at the cellular level (PMID:16706157 ). Overall, syringostatin A represents a significant compound within its chemical class, with implications for both microbiology and potential therapeutic applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122532D          

 82 82  0  0  0  0            999 V2000
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M  END


  Mrv1652305142122532D          

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    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 27  3  1  0  0  0  0
 28 15  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  2  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 26  1  0  0  0  0
 35 25  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 38 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 29  1  0  0  0  0
 42 32  1  0  0  0  0
 43 31  1  0  0  0  0
 44 33  1  0  0  0  0
 45 30  1  0  0  0  0
 46 34  1  0  0  0  0
 47 37  1  0  0  0  0
 48 39  1  0  0  0  0
 49 40  1  0  0  0  0
 50 38  1  0  0  0  0
 51 25  1  0  0  0  0
 52 20  1  0  0  0  0
 53 21  1  0  0  0  0
 54 22  1  0  0  0  0
 55 34  1  4  0  0  0
 55 36  2  0  0  0  0
 56 29  1  4  0  0  0
 56 47  2  0  0  0  0
 57 30  1  4  0  0  0
 57 44  2  0  0  0  0
 58 31  1  4  0  0  0
 58 42  2  0  0  0  0
 59 32  1  4  0  0  0
 59 46  2  0  0  0  0
 60 33  1  4  0  0  0
 60 43  2  0  0  0  0
 61 37  1  4  0  0  0
 61 45  2  0  0  0  0
 62 38  1  4  0  0  0
 62 48  2  0  0  0  0
 63 39  1  4  0  0  0
 63 41  2  0  0  0  0
 64 23  1  0  0  0  0
 65 27  1  0  0  0  0
 66 28  1  0  0  0  0
 67 35  1  0  0  0  0
 68 36  1  0  0  0  0
 69 40  1  0  0  0  0
 70 41  1  0  0  0  0
 71 42  1  0  0  0  0
 72 43  1  0  0  0  0
 73 44  1  0  0  0  0
 74 45  1  0  0  0  0
 75 46  1  0  0  0  0
 76 47  1  0  0  0  0
 77 48  1  0  0  0  0
 78 49  2  0  0  0  0
 79 49  1  0  0  0  0
 80 50  2  0  0  0  0
 81 26  1  0  0  0  0
 81 50  1  0  0  0  0
 82  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002579

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)=C1N=C(O)C(N=C(O)C(CCCN)N=C(O)C(CCO)N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)CCCCCCCCCCC)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H87ClN12O18/c1-4-6-7-8-9-10-11-12-13-15-28(66)24-36(68)55-34-26-81-50(80)38(35(67)25-51)62-48(77)39(40(69)49(78)79)63-41(70)29(5-2)56-47(76)37(27(3)65)61-45(74)30(16-14-20-52)57-44(73)33(19-23-64)60-43(72)31(17-21-53)58-42(71)32(18-22-54)59-46(34)75/h5,27-28,30-35,37-40,64-67,69H,4,6-26,52-54H2,1-3H3,(H,55,68)(H,56,76)(H,57,73)(H,58,71)(H,59,75)(H,60,72)(H,61,74)(H,62,77)(H,63,70)(H,78,79)/b29-5-

> <INCHI_KEY>
SOKGGVHELUKAFO-SDYNXESYSA-N

> <FORMULA>
C50H87ClN12O18

> <MOLECULAR_WEIGHT>
1179.76

> <EXACT_MASS>
1178.5949817

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
121.20134307450226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-27-[(1,3-dihydroxytetradecylidene)amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.5833747203333335

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.70285588669276

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2450526160691315

> <JCHEM_POLAR_SURFACE_AREA>
536.1200000000002

> <JCHEM_REFRACTIVITY>
293.0597999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-27-[(1,3-dihydroxytetradecylidene)amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic 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     -18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51 Cl   UNK     0       4.001   5.390   0.000  0.00  0.00          Cl+0
HETATM   52  N   UNK     0      17.338  -5.390   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      16.004   1.540   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       9.534   4.781   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.428   3.556   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   82  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   27                                                            
CONECT    4    1    6                                                       
CONECT    5    2   29   82                                                  
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14   16   20                                                       
CONECT   15   13   28                                                       
CONECT   16   14   30                                                       
CONECT   17   21   31                                                       
CONECT   18   22   32                                                       
CONECT   19   23   33                                                       
CONECT   20   14   52                                                       
CONECT   21   17   53                                                       
CONECT   22   18   54                                                       
CONECT   23   19   64                                                       
CONECT   24   28   36                                                       
CONECT   25   35   51                                                       
CONECT   26   34   81                                                       
CONECT   27    3   37   65                                                  
CONECT   28   15   24   66                                                  
CONECT   29    5   41   56                                                  
CONECT   30   16   45   57                                                  
CONECT   31   17   43   58                                                  
CONECT   32   18   42   59                                                  
CONECT   33   19   44   60                                                  
CONECT   34   26   46   55                                                  
CONECT   35   25   38   67                                                  
CONECT   36   24   55   68                                                  
CONECT   37   27   47   61                                                  
CONECT   38   35   50   62                                                  
CONECT   39   40   48   63                                                  
CONECT   40   39   49   69                                                  
CONECT   41   29   63   70                                                  
CONECT   42   32   58   71                                                  
CONECT   43   31   60   72                                                  
CONECT   44   33   57   73                                                  
CONECT   45   30   61   74                                                  
CONECT   46   34   59   75                                                  
CONECT   47   37   56   76                                                  
CONECT   48   39   62   77                                                  
CONECT   49   40   78   79                                                  
CONECT   50   38   80   81                                                  
CONECT   51   25                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   34   36                                                       
CONECT   56   29   47                                                       
CONECT   57   30   44                                                       
CONECT   58   31   42                                                       
CONECT   59   32   46                                                       
CONECT   60   33   43                                                       
CONECT   61   37   45                                                       
CONECT   62   38   48                                                       
CONECT   63   39   41                                                       
CONECT   64   23                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   49                                                            
CONECT   79   49                                                            
CONECT   80   50                                                            
CONECT   81   26   50                                                       
CONECT   82    5                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  164    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₈₇ClN₁₂O₁₈

Average Mass

1179.76

Monoisotopic Mass

1178.5949817

IUPAC Name

2-[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-27-[(1,3-dihydroxytetradecylidene)amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid

Traditional Name

[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-27-[(1,3-dihydroxytetradecylidene)amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)=C1N=C(O)C(N=C(O)C(CCCN)N=C(O)C(CCO)N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)CCCCCCCCCCC)C(C)O

InChI Identifier

InChI=1S/C50H87ClN12O18/c1-4-6-7-8-9-10-11-12-13-15-28(66)24-36(68)55-34-26-81-50(80)38(35(67)25-51)62-48(77)39(40(69)49(78)79)63-41(70)29(5-2)56-47(76)37(27(3)65)61-45(74)30(16-14-20-52)57-44(73)33(19-23-64)60-43(72)31(17-21-53)58-42(71)32(18-22-54)59-46(34)75/h5,27-28,30-35,37-40,64-67,69H,4,6-26,52-54H2,1-3H3,(H,55,68)(H,56,76)(H,57,73)(H,58,71)(H,59,75)(H,60,72)(H,61,74)(H,62,77)(H,63,70)(H,78,79)/b29-5-

InChI Key

SOKGGVHELUKAFO-SDYNXESYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Fatty amide
Hydroxy acid
Fatty acyl
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Chlorohydrin
Amino acid
Halohydrin
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Alkyl halide
Organic oxygen compound
Alkyl chloride
Organopnictogen compound
Amine
Primary aliphatic amine
Alcohol
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary alcohol
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	0.043 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	0.58	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	536.12 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	293.06 m³·mol⁻¹	ChemAxon
Polarizability	121.2 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	936.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	790.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	348.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	501.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	507.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (retained)	2025-10-23	189.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	804.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1635.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	230.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	183.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	658.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	210.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	132.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	373.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	455.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	143.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	444.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1129.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	970.1

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

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

4945411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441208

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 Syringostatin A (MMDBc0002579)

MOL for #<Metabolite:0x00007f9af0e93b20>

3D MOL for #<Metabolite:0x00007f9af0e93b20>

3D SDF for #<Metabolite:0x00007f9af0e93b20>

3D-SDF for #<Metabolite:0x00007f9af0e93b20>

PDB for #<Metabolite:0x00007f9af0e93b20>

3D PDB for #<Metabolite:0x00007f9af0e93b20>

SMILES for #<Metabolite:0x00007f9af0e93b20>

INCHI for #<Metabolite:0x00007f9af0e93b20>

Structure for #<Metabolite:0x00007f9af0e93b20>

3D Structure for #<Metabolite:0x00007f9af0e93b20>