Showing metabocard for Bamylocin A (MMDBc0015778)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:32:53 UTC
Update Date2022-08-31 06:39:51 UTC
Metabolite IDMMDBc0015778
Metabolite Identification
Common NameBamylocin A
DescriptionBamylocin 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. Bamylocin A is a moderately basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4cd086d8>


  Mrv1652305152108322D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb4cd086d8>

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3D SDF for #<Metabolite:0x00007fdb4cd086d8>

  Mrv1652305152108322D          

 79 80  0  0  1  0            999 V2000
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 23 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 27  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 28  1  0  0  0  0
 34  6  1  0  0  0  0
 34  7  1  0  0  0  0
 34 29  1  0  0  0  0
 35  8  1  0  0  0  0
 35  9  1  0  0  0  0
 35 30  1  0  0  0  0
 36 20  1  0  0  0  0
 36 31  1  0  0  0  0
 37 22  1  6  0  0  0
 38 24  1  6  0  0  0
 39 27  1  1  0  0  0
 40 28  1  1  0  0  0
 41 29  1  6  0  0  0
 42 30  1  1  0  0  0
 43 21  1  0  0  0  0
 44 31  1  0  0  0  0
 45 23  1  0  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 40  1  0  0  0  0
 50 43  1  0  0  0  0
 51 41  1  0  0  0  0
 52 42  1  0  0  0  0
 53 37  1  0  0  0  0
 53 44  2  0  0  0  0
 54 38  1  0  0  0  0
 54 48  2  0  0  0  0
 55 39  1  0  0  0  0
 55 46  2  0  0  0  0
 56 40  1  0  0  0  0
 56 50  2  0  0  0  0
 57 41  1  0  0  0  0
 57 47  2  0  0  0  0
 58 42  1  0  0  0  0
 58 49  2  0  0  0  0
 59 25  1  0  0  0  0
 59 43  1  0  0  0  0
 59 51  1  0  0  0  0
 44 60  1  4  0  0  0
 61 45  2  0  0  0  0
 62 45  1  0  0  0  0
 46 63  1  4  0  0  0
 47 64  1  4  0  0  0
 48 65  1  4  0  0  0
 49 66  1  4  0  0  0
 50 67  1  4  0  0  0
 68 51  2  0  0  0  0
 69 52  2  0  0  0  0
 70 36  1  0  0  0  0
 70 52  1  0  0  0  0
 71 10  1  0  0  0  0
 71 26  1  0  0  0  0
 72 36  1  0  0  0  0
 37 73  1  6  0  0  0
 38 74  1  6  0  0  0
 39 75  1  6  0  0  0
 40 76  1  1  0  0  0
 41 77  1  6  0  0  0
 42 78  1  6  0  0  0
 43 79  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015778

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCSC)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCC(O)=O)N=C(O)CC([H])(CCCCCCCCCC)OC(=O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(CC(C)C)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C52H91N7O11S/c1-11-12-13-14-15-16-17-18-20-36-31-44(60)53-37(22-23-45(61)62)46(63)55-39(27-32(2)3)48(65)54-38(24-26-71-10)47(64)57-41(29-34(6)7)51(68)59-25-19-21-43(59)50(67)56-40(28-33(4)5)49(66)58-42(30-35(8)9)52(69)70-36/h32-43H,11-31H2,1-10H3,(H,53,60)(H,54,65)(H,55,63)(H,56,67)(H,57,64)(H,58,66)(H,61,62)/t36?,37-,38-,39-,40+,41-,42-,43-/m0/s1

> <INCHI_KEY>
FFMMZOOZDVHMHU-IXIQGXNKSA-N

> <FORMULA>
C52H91N7O11S

> <MOLECULAR_WEIGHT>
1022.4

> <EXACT_MASS>
1021.649727952

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
115.08097489901338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,6S,13S,16S,19S,22S,27aS)-9-decyl-1,4,11,14,17,20-hexahydroxy-3,6,16,22-tetrakis(2-methylpropyl)-19-[2-(methylsulfanyl)ethyl]-7,23-dioxo-3H,6H,7H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-13-yl]propanoic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
10.794283357204026

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5775031865842104

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1318210045860435

> <JCHEM_PKA_STRONGEST_BASIC>
1.92179912210278

> <JCHEM_POLAR_SURFACE_AREA>
279.44999999999993

> <JCHEM_REFRACTIVITY>
275.7785

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,13S,16S,19S,22S,27aS)-9-decyl-1,4,11,14,17,20-hexahydroxy-3,6,16,22-tetrakis(2-methylpropyl)-19-[2-(methylsulfanyl)ethyl]-7,23-dioxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-13-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb4cd086d8>
Download
PDB for #<Metabolite:0x00007fdb4cd086d8>
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     -11.984  -2.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.154   3.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.537   5.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.987  -4.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.603  -6.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.471   2.558   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.137   2.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.920  -7.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.636  -4.909   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.871   5.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.650  -3.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.316  -2.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.983  -3.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.649  -2.570   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.315  -3.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.981  -2.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.648  -3.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.314  -2.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.152  -5.308   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.020  -3.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.624  -5.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.434   2.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.022   3.389   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.804   2.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.809  -3.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.487   3.414   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.820   3.472   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.320  -4.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.754   0.219   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.303  -4.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.317  -0.886   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.504   4.271   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.637  -5.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.787   1.759   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.953  -5.708   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.353  -2.570   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.609   1.245   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.770   1.076   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.787   1.933   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.353  -2.744   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.404  -0.522   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.337  -3.427   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -3.601   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.311   0.281   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.847   4.919   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.120   1.991   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.120   1.817   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.104   1.134   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.003  -3.485   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.020  -2.802   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.720  -1.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.020  -2.628   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       1.110   1.598   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       9.454   1.875   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       5.437   1.192   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      10.670  -3.543   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      13.437   1.018   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       6.687  -2.686   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      14.687  -2.860   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      -1.223   0.153   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.565   5.532   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.085   5.835   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       3.270   3.275   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.154   3.356   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.070  -0.406   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.970  -5.025   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      12.054  -1.262   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      16.070  -0.579   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       4.053  -1.089   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.670  -3.369   0.000  0.00  0.00           O+0
HETATM   71  S   UNK     0       9.521   4.954   0.000  0.00  0.00           S+0
HETATM   72  H   UNK     0       1.337  -4.110   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.784  -0.285   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.737  -0.464   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.137   2.674   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.387  -1.205   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      13.370  -2.061   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.987  -4.168   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      14.730  -4.258   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   32                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   35                                                            
CONECT   10   71                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19   21   25                                                       
CONECT   20   18   36                                                       
CONECT   21   19   43                                                       
CONECT   22   23   37                                                       
CONECT   23   22   45                                                       
CONECT   24   26   38                                                       
CONECT   25   19   59                                                       
CONECT   26   24   71                                                       
CONECT   27   32   39                                                       
CONECT   28   33   40                                                       
CONECT   29   34   41                                                       
CONECT   30   35   42                                                       
CONECT   31   36   44                                                       
CONECT   32    2    3   27                                                  
CONECT   33    4    5   28                                                  
CONECT   34    6    7   29                                                  
CONECT   35    8    9   30                                                  
CONECT   36   20   31   70   72                                             
CONECT   37   22   46   53   73                                             
CONECT   38   24   47   54   74                                             
CONECT   39   27   48   55   75                                             
CONECT   40   28   49   56   76                                             
CONECT   41   29   51   57   77                                             
CONECT   42   30   52   58   78                                             
CONECT   43   21   50   59   79                                             
CONECT   44   31   53   60                                                  
CONECT   45   23   61   62                                                  
CONECT   46   37   55   63                                                  
CONECT   47   38   57   64                                                  
CONECT   48   39   54   65                                                  
CONECT   49   40   58   66                                                  
CONECT   50   43   56   67                                                  
CONECT   51   41   59   68                                                  
CONECT   52   42   69   70                                                  
CONECT   53   37   44                                                       
CONECT   54   38   48                                                       
CONECT   55   39   46                                                       
CONECT   56   40   50                                                       
CONECT   57   41   47                                                       
CONECT   58   42   49                                                       
CONECT   59   25   43   51                                                  
CONECT   60   44                                                            
CONECT   61   45                                                            
CONECT   62   45                                                            
CONECT   63   46                                                            
CONECT   64   47                                                            
CONECT   65   48                                                            
CONECT   66   49                                                            
CONECT   67   50                                                            
CONECT   68   51                                                            
CONECT   69   52                                                            
CONECT   70   36   52                                                       
CONECT   71   10   26                                                       
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  160    0
END

Download
3D PDB for #<Metabolite:0x00007fdb4cd086d8>
Download
SMILES for #<Metabolite:0x00007fdb4cd086d8>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCSC)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCC(O)=O)N=C(O)CC([H])(CCCCCCCCCC)OC(=O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(CC(C)C)N=C2O
Download
INCHI for #<Metabolite:0x00007fdb4cd086d8>
InChI=1S/C52H91N7O11S/c1-11-12-13-14-15-16-17-18-20-36-31-44(60)53-37(22-23-45(61)62)46(63)55-39(27-32(2)3)48(65)54-38(24-26-71-10)47(64)57-41(29-34(6)7)51(68)59-25-19-21-43(59)50(67)56-40(28-33(4)5)49(66)58-42(30-35(8)9)52(69)70-36/h32-43H,11-31H2,1-10H3,(H,53,60)(H,54,65)(H,55,63)(H,56,67)(H,57,64)(H,58,66)(H,61,62)/t36?,37-,38-,39-,40+,41-,42-,43-/m0/s1
Download
SynonymsNot Available
Molecular FormulaC52H91N7O11S
Average Mass1022.4
Monoisotopic Mass1021.649727952
IUPAC Name3-[(3R,6S,13S,16S,19S,22S,27aS)-9-decyl-1,4,11,14,17,20-hexahydroxy-3,6,16,22-tetrakis(2-methylpropyl)-19-[2-(methylsulfanyl)ethyl]-7,23-dioxo-3H,6H,7H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-13-yl]propanoic acid
Traditional Name3-[(3R,6S,13S,16S,19S,22S,27aS)-9-decyl-1,4,11,14,17,20-hexahydroxy-3,6,16,22-tetrakis(2-methylpropyl)-19-[2-(methylsulfanyl)ethyl]-7,23-dioxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-13-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCSC)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCC(O)=O)N=C(O)CC([H])(CCCCCCCCCC)OC(=O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(CC(C)C)N=C2O
InChI Identifier
InChI=1S/C52H91N7O11S/c1-11-12-13-14-15-16-17-18-20-36-31-44(60)53-37(22-23-45(61)62)46(63)55-39(27-32(2)3)48(65)54-38(24-26-71-10)47(64)57-41(29-34(6)7)51(68)59-25-19-21-43(59)50(67)56-40(28-33(4)5)49(66)58-42(30-35(8)9)52(69)70-36/h32-43H,11-31H2,1-10H3,(H,53,60)(H,54,65)(H,55,63)(H,56,67)(H,57,64)(H,58,66)(H,61,62)/t36?,37-,38-,39-,40+,41-,42-,43-/m0/s1
InChI KeyFFMMZOOZDVHMHU-IXIQGXNKSA-N