Showing metabocard for Syringostatin B (MMDBc0010708)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 02:47:33 UTC
Update Date2025-10-07 16:05:46 UTC
Metabolite IDMMDBc0010708
Metabolite Identification
Common NameSyringostatin B
DescriptionSyringostatin B is a polyketide compound. There is limited literature available on this metabolite, and further research is needed to fully understand its properties and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2e50681a20>


  Mrv1652305152104472D          

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M  END
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3D MOL for #<Metabolite:0x00007f2e50681a20>

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3D SDF for #<Metabolite:0x00007f2e50681a20>

  Mrv1652305152104472D          

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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
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 26  3  1  0  0  0  0
 27  5  2  0  0  0  0
 28 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  1  0  0  0  0
 33 15  1  0  0  0  0
 34 23  1  0  0  0  0
 34 33  1  0  0  0  0
 35 24  1  0  0  0  0
 36 23  1  0  0  0  0
 37 26  1  0  0  0  0
 38 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 27  1  0  0  0  0
 42 30  1  0  0  0  0
 43 29  1  0  0  0  0
 44 31  1  0  0  0  0
 45 28  1  0  0  0  0
 46 32  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 24  1  0  0  0  0
 52 19  1  0  0  0  0
 53 20  1  0  0  0  0
 54 21  1  0  0  0  0
 55 32  1  4  0  0  0
 55 36  2  0  0  0  0
 56 27  1  4  0  0  0
 56 47  2  0  0  0  0
 57 28  1  4  0  0  0
 57 44  2  0  0  0  0
 58 29  1  4  0  0  0
 58 42  2  0  0  0  0
 59 30  1  4  0  0  0
 59 46  2  0  0  0  0
 60 31  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 22  1  0  0  0  0
 65 26  1  0  0  0  0
 66 33  1  0  0  0  0
 67 34  1  0  0  0  0
 68 35  1  0  0  0  0
 69 36  1  0  0  0  0
 70 40  1  0  0  0  0
 71 41  1  0  0  0  0
 72 42  1  0  0  0  0
 73 43  1  0  0  0  0
 74 44  1  0  0  0  0
 75 45  1  0  0  0  0
 76 46  1  0  0  0  0
 77 47  1  0  0  0  0
 78 48  1  0  0  0  0
 79 49  2  0  0  0  0
 80 49  1  0  0  0  0
 81 50  2  0  0  0  0
 82 25  1  0  0  0  0
 82 50  1  0  0  0  0
 83  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010708

> <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)C(O)CCCCCCCCCC)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H87ClN12O19/c1-4-6-7-8-9-10-11-12-15-33(66)34(67)23-36(69)55-32-25-82-50(81)38(35(68)24-51)62-48(78)39(40(70)49(79)80)63-41(71)27(5-2)56-47(77)37(26(3)65)61-45(75)28(14-13-19-52)57-44(74)31(18-22-64)60-43(73)29(16-20-53)58-42(72)30(17-21-54)59-46(32)76/h5,26,28-35,37-40,64-68,70H,4,6-25,52-54H2,1-3H3,(H,55,69)(H,56,77)(H,57,74)(H,58,72)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,63,71)(H,79,80)/b27-5-

> <INCHI_KEY>
FXAAMFXCTWRSIJ-HCEIJDMSSA-N

> <FORMULA>
C50H87ClN12O19

> <MOLECULAR_WEIGHT>
1195.76

> <EXACT_MASS>
1194.5898963

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
121.97488339217247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <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)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-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>
-0.31

> <JCHEM_LOGP>
-0.491528886666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.6977087002186173

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2413809885757208

> <JCHEM_POLAR_SURFACE_AREA>
556.3500000000003

> <JCHEM_REFRACTIVITY>
294.4212999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-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:0x00007f2e50681a20>
Download
PDB for #<Metabolite:0x00007f2e50681a20>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -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      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -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      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.534   4.781   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       0.428   3.556   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   83  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   26                                                            
CONECT    4    1    6                                                       
CONECT    5    2   27   83                                                  
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   15                                                       
CONECT   13   14   19                                                       
CONECT   14   13   28                                                       
CONECT   15   12   33                                                       
CONECT   16   20   29                                                       
CONECT   17   21   30                                                       
CONECT   18   22   31                                                       
CONECT   19   13   52                                                       
CONECT   20   16   53                                                       
CONECT   21   17   54                                                       
CONECT   22   18   64                                                       
CONECT   23   34   36                                                       
CONECT   24   35   51                                                       
CONECT   25   32   82                                                       
CONECT   26    3   37   65                                                  
CONECT   27    5   41   56                                                  
CONECT   28   14   45   57                                                  
CONECT   29   16   43   58                                                  
CONECT   30   17   42   59                                                  
CONECT   31   18   44   60                                                  
CONECT   32   25   46   55                                                  
CONECT   33   15   34   66                                                  
CONECT   34   23   33   67                                                  
CONECT   35   24   38   68                                                  
CONECT   36   23   55   69                                                  
CONECT   37   26   47   61                                                  
CONECT   38   35   50   62                                                  
CONECT   39   40   48   63                                                  
CONECT   40   39   49   70                                                  
CONECT   41   27   63   71                                                  
CONECT   42   30   58   72                                                  
CONECT   43   29   60   73                                                  
CONECT   44   31   57   74                                                  
CONECT   45   28   61   75                                                  
CONECT   46   32   59   76                                                  
CONECT   47   37   56   77                                                  
CONECT   48   39   62   78                                                  
CONECT   49   40   79   80                                                  
CONECT   50   38   81   82                                                  
CONECT   51   24                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   32   36                                                       
CONECT   56   27   47                                                       
CONECT   57   28   44                                                       
CONECT   58   29   42                                                       
CONECT   59   30   46                                                       
CONECT   60   31   43                                                       
CONECT   61   37   45                                                       
CONECT   62   38   48                                                       
CONECT   63   39   41                                                       
CONECT   64   22                                                            
CONECT   65   26                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   43                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   49                                                            
CONECT   80   49                                                            
CONECT   81   50                                                            
CONECT   82   25   50                                                       
CONECT   83    5                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  166    0
END

Download
3D PDB for #<Metabolite:0x00007f2e50681a20>
Download
SMILES for #<Metabolite:0x00007f2e50681a20>
[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)C(O)CCCCCCCCCC)C(C)O
Download
INCHI for #<Metabolite:0x00007f2e50681a20>
InChI=1S/C50H87ClN12O19/c1-4-6-7-8-9-10-11-12-15-33(66)34(67)23-36(69)55-32-25-82-50(81)38(35(68)24-51)62-48(78)39(40(70)49(79)80)63-41(71)27(5-2)56-47(77)37(26(3)65)61-45(75)28(14-13-19-52)57-44(74)31(18-22-64)60-43(73)29(16-20-53)58-42(72)30(17-21-54)59-46(32)76/h5,26,28-35,37-40,64-68,70H,4,6-25,52-54H2,1-3H3,(H,55,69)(H,56,77)(H,57,74)(H,58,72)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,63,71)(H,79,80)/b27-5-
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Synonyms
ValueSource
2-[21,24-Bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetateGenerator
Molecular FormulaC50H87ClN12O19
Average Mass1195.76
Monoisotopic Mass1194.5898963
IUPAC Name2-[(9Z)-21,24-bis(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-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)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-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)C(O)CCCCCCCCCC)C(C)O
InChI Identifier
InChI=1S/C50H87ClN12O19/c1-4-6-7-8-9-10-11-12-15-33(66)34(67)23-36(69)55-32-25-82-50(81)38(35(68)24-51)62-48(78)39(40(70)49(79)80)63-41(71)27(5-2)56-47(77)37(26(3)65)61-45(75)28(14-13-19-52)57-44(74)31(18-22-64)60-43(73)29(16-20-53)58-42(72)30(17-21-54)59-46(32)76/h5,26,28-35,37-40,64-68,70H,4,6-25,52-54H2,1-3H3,(H,55,69)(H,56,77)(H,57,74)(H,58,72)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,63,71)(H,79,80)/b27-5-
InChI KeyFXAAMFXCTWRSIJ-HCEIJDMSSA-N