Showing metabocard for Plusbacin B1 (MMDBc0013332)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:39:22 UTC
Update Date2022-08-31 06:35:57 UTC
Metabolite IDMMDBc0013332
Metabolite Identification
Common NamePlusbacin B1
DescriptionPlusbacin B1 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. Plusbacin B1 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3a8f6598>


  Mrv1652305152106392D          

 78 80  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb3a8f6598>

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3D SDF for #<Metabolite:0x00007fdb3a8f6598>

  Mrv1652305152106392D          

 78 80  0  0  0  0            999 V2000
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 17 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 24  2  1  0  0  0  0
 25  3  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  1  0  0  0  0
 27 16  1  0  0  0  0
 28 23  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 25  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 27  1  0  0  0  0
 39 29  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 35  1  0  0  0  0
 43 24  1  0  0  0  0
 44 28  1  0  0  0  0
 45 36  1  0  0  0  0
 46 37  1  0  0  0  0
 47 34  1  0  0  0  0
 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
 51 19  1  0  0  0  0
 51 48  1  0  0  0  0
 52 24  1  4  0  0  0
 52 40  2  0  0  0  0
 53 27  1  4  0  0  0
 53 39  2  0  0  0  0
 54 28  1  4  0  0  0
 54 41  2  0  0  0  0
 55 31  2  0  0  0  0
 55 32  1  4  0  0  0
 56 33  1  4  0  0  0
 56 38  2  0  0  0  0
 57 34  1  4  0  0  0
 57 42  2  0  0  0  0
 58 20  1  0  0  0  0
 58 29  1  0  0  0  0
 58 43  1  0  0  0  0
 59 21  1  0  0  0  0
 59 35  1  0  0  0  0
 59 44  1  0  0  0  0
 60 23  1  0  0  0  0
 61 25  1  0  0  0  0
 62 30  1  0  0  0  0
 63 31  1  0  0  0  0
 64 36  1  0  0  0  0
 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 68 40  1  0  0  0  0
 69 41  1  0  0  0  0
 70 42  1  0  0  0  0
 71 43  2  0  0  0  0
 72 44  2  0  0  0  0
 73 45  2  0  0  0  0
 74 45  1  0  0  0  0
 75 46  2  0  0  0  0
 76 46  1  0  0  0  0
 77 47  2  0  0  0  0
 78 26  1  0  0  0  0
 78 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013332

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCCC2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C48H79N11O19/c1-4-5-6-7-8-9-10-11-12-15-26-22-31(63)55-32(25(3)61)40(68)52-24(2)43(71)58-20-14-17-29(58)39(67)53-27(16-13-19-51-48(49)50)38(66)56-33(36(64)45(73)74)41(69)54-28(23-60)44(72)59-21-18-30(62)35(59)42(70)57-34(47(77)78-26)37(65)46(75)76/h24-30,32-37,60-62,64-65H,4-23H2,1-3H3,(H,52,68)(H,53,67)(H,54,69)(H,55,63)(H,56,66)(H,57,70)(H,73,74)(H,75,76)(H4,49,50,51)

> <INCHI_KEY>
PEBYLDKPVXXCJK-UHFFFAOYSA-N

> <FORMULA>
C48H79N11O19

> <MOLECULAR_WEIGHT>
1114.218

> <EXACT_MASS>
1113.555369368

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
113.66803313029368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,20,23,30,32-heptahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-2.5199677169472485

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.778966613590754

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3598400875124845

> <JCHEM_PKA_STRONGEST_BASIC>
11.875569910810983

> <JCHEM_POLAR_SURFACE_AREA>
500.11000000000007

> <JCHEM_REFRACTIVITY>
279.78960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,20,23,30,32-heptahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb3a8f6598>
Download
PDB for #<Metabolite:0x00007fdb3a8f6598>
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      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.676 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.045  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.140  -9.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.822 -23.227   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.009 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.140  -7.224   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.353 -23.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341 -20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.195 -21.820   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.007 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.342 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.677 -13.090   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      40.010 -12.320   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      38.677 -14.630   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      37.343 -12.320   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      30.675  -6.930   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      33.342 -11.550   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      29.341 -18.480   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      28.007 -10.010   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      30.675 -14.630   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      24.006 -18.480   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      34.676  -7.700   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      26.674 -21.560   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      22.689 -21.500   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      29.341 -12.320   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      33.342 -16.170   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      33.342 -14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      31.810 -10.171   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      28.715  -6.293   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      28.007 -16.170   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      33.342  -5.390   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      33.342 -19.250   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      31.382 -19.887   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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   16   19                                                       
CONECT   14   17   20                                                       
CONECT   15   12   26                                                       
CONECT   16   13   27                                                       
CONECT   17   14   29                                                       
CONECT   18   21   30                                                       
CONECT   19   13   51                                                       
CONECT   20   14   58                                                       
CONECT   21   18   59                                                       
CONECT   22   26   31                                                       
CONECT   23   28   60                                                       
CONECT   24    2   43   52                                                  
CONECT   25    3   32   61                                                  
CONECT   26   15   22   78                                                  
CONECT   27   16   38   53                                                  
CONECT   28   23   44   54                                                  
CONECT   29   17   39   58                                                  
CONECT   30   18   35   62                                                  
CONECT   31   22   55   63                                                  
CONECT   32   25   40   55                                                  
CONECT   33   36   41   56                                                  
CONECT   34   37   47   57                                                  
CONECT   35   30   42   59                                                  
CONECT   36   33   45   64                                                  
CONECT   37   34   46   65                                                  
CONECT   38   27   56   66                                                  
CONECT   39   29   53   67                                                  
CONECT   40   32   52   68                                                  
CONECT   41   33   54   69                                                  
CONECT   42   35   57   70                                                  
CONECT   43   24   58   71                                                  
CONECT   44   28   59   72                                                  
CONECT   45   36   73   74                                                  
CONECT   46   37   75   76                                                  
CONECT   47   34   77   78                                                  
CONECT   48   49   50   51                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   19   48                                                       
CONECT   52   24   40                                                       
CONECT   53   27   39                                                       
CONECT   54   28   41                                                       
CONECT   55   31   32                                                       
CONECT   56   33   38                                                       
CONECT   57   34   42                                                       
CONECT   58   20   29   43                                                  
CONECT   59   21   35   44                                                  
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   46                                                            
CONECT   77   47                                                            
CONECT   78   26   47                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

Download
3D PDB for #<Metabolite:0x00007fdb3a8f6598>
Download
SMILES for #<Metabolite:0x00007fdb3a8f6598>
CCCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCCC2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1
Download
INCHI for #<Metabolite:0x00007fdb3a8f6598>
InChI=1S/C48H79N11O19/c1-4-5-6-7-8-9-10-11-12-15-26-22-31(63)55-32(25(3)61)40(68)52-24(2)43(71)58-20-14-17-29(58)39(67)53-27(16-13-19-51-48(49)50)38(66)56-33(36(64)45(73)74)41(69)54-28(23-60)44(72)59-21-18-30(62)35(59)42(70)57-34(47(77)78-26)37(65)46(75)76/h24-30,32-37,60-62,64-65H,4-23H2,1-3H3,(H,52,68)(H,53,67)(H,54,69)(H,55,63)(H,56,66)(H,57,70)(H,73,74)(H,75,76)(H4,49,50,51)
Download
SynonymsNot Available
Molecular FormulaC48H79N11O19
Average Mass1114.218
Monoisotopic Mass1113.555369368
IUPAC Name2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,20,23,30,32-heptahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid
Traditional Name[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,20,23,30,32-heptahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCCC2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1
InChI Identifier
InChI=1S/C48H79N11O19/c1-4-5-6-7-8-9-10-11-12-15-26-22-31(63)55-32(25(3)61)40(68)52-24(2)43(71)58-20-14-17-29(58)39(67)53-27(16-13-19-51-48(49)50)38(66)56-33(36(64)45(73)74)41(69)54-28(23-60)44(72)59-21-18-30(62)35(59)42(70)57-34(47(77)78-26)37(65)46(75)76/h24-30,32-37,60-62,64-65H,4-23H2,1-3H3,(H,52,68)(H,53,67)(H,54,69)(H,55,63)(H,56,66)(H,57,70)(H,73,74)(H,75,76)(H4,49,50,51)
InChI KeyPEBYLDKPVXXCJK-UHFFFAOYSA-N