Showing metabocard for Syringostatin A (MMDBc0002579)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:53:23 UTC
Update Date2022-08-31 06:19:32 UTC
Metabolite IDMMDBc0002579
Metabolite Identification
Common NameSyringostatin A
DescriptionSyringostatin A 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. Based on a literature review very few articles have been published on Syringostatin A.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71416258>


  Mrv1652305142122532D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb71416258>

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3D SDF for #<Metabolite:0x00007fdb71416258>

  Mrv1652305142122532D          

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    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

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb71416258>
Download
PDB for #<Metabolite:0x00007fdb71416258>
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

Download
3D PDB for #<Metabolite:0x00007fdb71416258>
Download
SMILES for #<Metabolite:0x00007fdb71416258>
[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
Download
INCHI for #<Metabolite:0x00007fdb71416258>
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-
Download
SynonymsNot Available
Molecular FormulaC50H87ClN12O18
Average Mass1179.76
Monoisotopic Mass1178.5949817
IUPAC Name2-[(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 NumberNot 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 KeySOKGGVHELUKAFO-SDYNXESYSA-N