Showing metabocard for Halobacillin (MMDBc0006093)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:26:35 UTC
Update Date2022-08-31 06:24:51 UTC
Metabolite IDMMDBc0006093
Metabolite Identification
Common NameHalobacillin
DescriptionHalobacillin 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 Halobacillin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000564af38a8b00>


  Mrv1652305152101262D          

 82 82  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x0000564af38a8b00>

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3D SDF for #<Metabolite:0x0000564af38a8b00>

  Mrv1652305152101262D          

 82 82  0  0  1  0            999 V2000
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    6.8338    3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837    1.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 26  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 27  1  0  0  0  0
 33  7  1  0  0  0  0
 33  8  1  0  0  0  0
 33 28  1  0  0  0  0
 34  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  1  0  0  0
 35 13  1  0  0  0  0
 36 23  1  1  0  0  0
 36 29  1  0  0  0  0
 37 24  1  6  0  0  0
 38 26  1  6  0  0  0
 39 27  1  1  0  0  0
 40 28  1  1  0  0  0
 41 30  1  6  0  0  0
 42 25  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 34  1  1  0  0  0
 46 35  1  6  0  0  0
 47 37  1  0  0  0  0
 48 38  1  0  0  0  0
 49 41  1  0  0  0  0
 50 39  1  0  0  0  0
 51 40  1  0  0  0  0
 52 45  1  0  0  0  0
 53 46  1  0  0  0  0
 54 42  2  0  0  0  0
 55 37  1  0  0  0  0
 55 43  2  0  0  0  0
 56 38  1  0  0  0  0
 56 47  2  0  0  0  0
 57 39  1  0  0  0  0
 57 48  2  0  0  0  0
 58 40  1  0  0  0  0
 58 49  2  0  0  0  0
 59 41  1  0  0  0  0
 59 52  2  0  0  0  0
 60 45  1  0  0  0  0
 60 50  2  0  0  0  0
 61 46  1  0  0  0  0
 61 51  2  0  0  0  0
 62 42  1  0  0  0  0
 43 63  1  4  0  0  0
 64 44  2  0  0  0  0
 65 44  1  0  0  0  0
 47 66  1  4  0  0  0
 48 67  1  4  0  0  0
 49 68  1  4  0  0  0
 50 69  1  4  0  0  0
 51 70  1  4  0  0  0
 52 71  1  4  0  0  0
 72 53  2  0  0  0  0
 73 36  1  0  0  0  0
 73 53  1  0  0  0  0
 35 74  1  6  0  0  0
 36 75  1  1  0  0  0
 37 76  1  6  0  0  0
 38 77  1  6  0  0  0
 39 78  1  6  0  0  0
 40 79  1  6  0  0  0
 41 80  1  6  0  0  0
 45 81  1  6  0  0  0
 46 82  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006093

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CC)[C@]1([H])N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCC(O)=N)N=C(O)C[C@@]([H])(CCCCCCCCCCCC)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C53H94N8O12/c1-12-14-15-16-17-18-19-20-21-22-23-36-29-43(63)55-37(24-25-42(54)62)47(66)56-38(26-31(3)4)48(67)57-39(27-32(5)6)50(69)60-45(34(9)10)52(71)59-41(30-44(64)65)49(68)58-40(28-33(7)8)51(70)61-46(35(11)13-2)53(72)73-36/h31-41,45-46H,12-30H2,1-11H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t35-,36-,37+,38+,39+,40+,41+,45+,46+/m1/s1

> <INCHI_KEY>
IJMDOTXFQGFKQU-ZVHYYWKSSA-N

> <FORMULA>
C53H94N8O12

> <MOLECULAR_WEIGHT>
1035.379

> <EXACT_MASS>
1034.699120499

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
116.15378596788196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,12S,15S,18S,21S,25R)-3-[(2R)-butan-2-yl]-25-dodecyl-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
12.226858552999996

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3879054130481525

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9604307493258175

> <JCHEM_POLAR_SURFACE_AREA>
335.81

> <JCHEM_REFRACTIVITY>
288.43719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,12S,15S,18S,21S,25R)-3-[(2R)-butan-2-yl]-25-dodecyl-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-12-isopropyl-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x0000564af38a8b00>
Download
PDB for #<Metabolite:0x0000564af38a8b00>
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     -14.713   1.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.074  -3.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.828   5.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.837   8.051   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.341   9.714   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.974   7.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.153  -1.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.143  -3.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.607   5.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.240   3.388   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.224  -2.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.380   0.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.867  -2.047   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.046   1.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.712   0.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.379   1.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.045   0.590   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.711   1.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.378   0.590   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.044   1.360   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.710   0.590   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.377   1.360   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.043   0.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.435   6.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.023   6.784   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.471   5.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.331   7.245   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.510  -1.687   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.115   2.355   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.370  -0.384   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.045   6.526   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.549   8.188   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.935  -2.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.815   3.971   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.441  -1.464   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.291   1.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.610   4.640   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.678   4.417   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.539   5.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.302  -0.161   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.162   1.142   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.848   8.314   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.698   3.781   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.796  -0.967   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.597   3.028   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.233   0.062   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.035   4.057   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.896   5.360   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.945   0.199   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.964   5.137   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.876   0.422   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.805   1.502   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.016  -0.881   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       3.086   9.230   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       2.234   3.667   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       6.253   5.000   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      10.321   4.777   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       9.519   0.782   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      13.588   0.559   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      13.172   3.611   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       5.659  -0.521   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0       0.436   8.927   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.112   5.090   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.013  -0.024   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.003  -2.493   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.243   2.531   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.688   6.886   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.010  -0.913   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.182   6.079   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.669   1.948   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.231   0.919   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.287  -2.238   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.590  -0.298   0.000  0.00  0.00           O+0
HETATM   74  H   UNK     0       4.649  -2.990   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.624   2.130   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.785   3.110   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.886   2.891   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.756   6.662   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.084  -1.104   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.955   2.668   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      16.023   2.445   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.026   1.588   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   31                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   34                                                            
CONECT   11   35                                                            
CONECT   12    1   14                                                       
CONECT   13    2   35                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   36                                                       
CONECT   24   25   37                                                       
CONECT   25   24   42                                                       
CONECT   26   31   38                                                       
CONECT   27   32   39                                                       
CONECT   28   33   40                                                       
CONECT   29   36   43                                                       
CONECT   30   41   44                                                       
CONECT   31    3    4   26                                                  
CONECT   32    5    6   27                                                  
CONECT   33    7    8   28                                                  
CONECT   34    9   10   45                                                  
CONECT   35   11   13   46   74                                             
CONECT   36   23   29   73   75                                             
CONECT   37   24   47   55   76                                             
CONECT   38   26   48   56   77                                             
CONECT   39   27   50   57   78                                             
CONECT   40   28   51   58   79                                             
CONECT   41   30   49   59   80                                             
CONECT   42   25   54   62                                                  
CONECT   43   29   55   63                                                  
CONECT   44   30   64   65                                                  
CONECT   45   34   52   60   81                                             
CONECT   46   35   53   61   82                                             
CONECT   47   37   56   66                                                  
CONECT   48   38   57   67                                                  
CONECT   49   41   58   68                                                  
CONECT   50   39   60   69                                                  
CONECT   51   40   61   70                                                  
CONECT   52   45   59   71                                                  
CONECT   53   46   72   73                                                  
CONECT   54   42                                                            
CONECT   55   37   43                                                       
CONECT   56   38   47                                                       
CONECT   57   39   48                                                       
CONECT   58   40   49                                                       
CONECT   59   41   52                                                       
CONECT   60   45   50                                                       
CONECT   61   46   51                                                       
CONECT   62   42                                                            
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   44                                                            
CONECT   66   47                                                            
CONECT   67   48                                                            
CONECT   68   49                                                            
CONECT   69   50                                                            
CONECT   70   51                                                            
CONECT   71   52                                                            
CONECT   72   53                                                            
CONECT   73   36   53                                                       
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  164    0
END

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3D PDB for #<Metabolite:0x0000564af38a8b00>
Download
SMILES for #<Metabolite:0x0000564af38a8b00>
[H][C@@](C)(CC)[C@]1([H])N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCC(O)=N)N=C(O)C[C@@]([H])(CCCCCCCCCCCC)OC1=O)C(C)C
Download
INCHI for #<Metabolite:0x0000564af38a8b00>
InChI=1S/C53H94N8O12/c1-12-14-15-16-17-18-19-20-21-22-23-36-29-43(63)55-37(24-25-42(54)62)47(66)56-38(26-31(3)4)48(67)57-39(27-32(5)6)50(69)60-45(34(9)10)52(71)59-41(30-44(64)65)49(68)58-40(28-33(7)8)51(70)61-46(35(11)13-2)53(72)73-36/h31-41,45-46H,12-30H2,1-11H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t35-,36-,37+,38+,39+,40+,41+,45+,46+/m1/s1
Download
SynonymsNot Available
Molecular FormulaC53H94N8O12
Average Mass1035.379
Monoisotopic Mass1034.699120499
IUPAC Name2-[(3S,6S,9S,12S,15S,18S,21S,25R)-3-[(2R)-butan-2-yl]-25-dodecyl-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid
Traditional Name[(3S,6S,9S,12S,15S,18S,21S,25R)-3-[(2R)-butan-2-yl]-25-dodecyl-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-12-isopropyl-6,15,18-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CC)[C@]1([H])N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCC(O)=N)N=C(O)C[C@@]([H])(CCCCCCCCCCCC)OC1=O)C(C)C
InChI Identifier
InChI=1S/C53H94N8O12/c1-12-14-15-16-17-18-19-20-21-22-23-36-29-43(63)55-37(24-25-42(54)62)47(66)56-38(26-31(3)4)48(67)57-39(27-32(5)6)50(69)60-45(34(9)10)52(71)59-41(30-44(64)65)49(68)58-40(28-33(7)8)51(70)61-46(35(11)13-2)53(72)73-36/h31-41,45-46H,12-30H2,1-11H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t35-,36-,37+,38+,39+,40+,41+,45+,46+/m1/s1
InChI KeyIJMDOTXFQGFKQU-ZVHYYWKSSA-N