Showing metabocard for Plusbacin B2 (MMDBc0002046)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:36:26 UTC
Update Date2022-08-31 06:18:53 UTC
Metabolite IDMMDBc0002046
Metabolite Identification
Common NamePlusbacin B2
DescriptionPlusbacin B2 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 B2 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e0851488>


  Mrv1652305142122362D          

 79 81  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007f46e0851488>

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3D SDF for #<Metabolite:0x00007f46e0851488>

  Mrv1652305142122362D          

 79 81  0  0  0  0            999 V2000
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 11  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 22  1  0  0  0  0
 33 26  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 28  1  0  0  0  0
 40 30  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 36  1  0  0  0  0
 44 25  1  0  0  0  0
 45 29  1  0  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 35  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 52 19  1  0  0  0  0
 52 49  1  0  0  0  0
 53 25  1  4  0  0  0
 53 41  2  0  0  0  0
 54 28  1  4  0  0  0
 54 40  2  0  0  0  0
 55 29  1  4  0  0  0
 55 42  2  0  0  0  0
 56 32  2  0  0  0  0
 56 33  1  4  0  0  0
 57 34  1  4  0  0  0
 57 39  2  0  0  0  0
 58 35  1  4  0  0  0
 58 43  2  0  0  0  0
 59 20  1  0  0  0  0
 59 30  1  0  0  0  0
 59 44  1  0  0  0  0
 60 21  1  0  0  0  0
 60 36  1  0  0  0  0
 60 45  1  0  0  0  0
 61 23  1  0  0  0  0
 62 26  1  0  0  0  0
 63 31  1  0  0  0  0
 64 32  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  1  0  0  0  0
 72 44  2  0  0  0  0
 73 45  2  0  0  0  0
 74 46  2  0  0  0  0
 75 46  1  0  0  0  0
 76 47  2  0  0  0  0
 77 47  1  0  0  0  0
 78 48  2  0  0  0  0
 79 27  1  0  0  0  0
 79 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002046

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCCCCCCCC1CC(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/C49H81N11O19/c1-24(2)14-10-8-6-5-7-9-11-15-27-22-32(64)56-33(26(4)62)41(69)53-25(3)44(72)59-20-13-17-30(59)40(68)54-28(16-12-19-52-49(50)51)39(67)57-34(37(65)46(74)75)42(70)55-29(23-61)45(73)60-21-18-31(63)36(60)43(71)58-35(48(78)79-27)38(66)47(76)77/h24-31,33-38,61-63,65-66H,5-23H2,1-4H3,(H,53,69)(H,54,68)(H,55,70)(H,56,64)(H,57,67)(H,58,71)(H,74,75)(H,76,77)(H4,50,51,52)

> <INCHI_KEY>
HTDCQJNTABOIAS-UHFFFAOYSA-N

> <FORMULA>
C49H81N11O19

> <MOLECULAR_WEIGHT>
1128.245

> <EXACT_MASS>
1127.571019432

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
115.19622069075956

> <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-25-(10-methylundecyl)-2,17,27-trioxo-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>
0.37

> <JCHEM_LOGP>
-2.232948620613918

> <ALOGPS_LOGS>
-3.75

> <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>
284.33820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-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-25-(10-methylundecyl)-2,17,27-trioxo-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:0x00007f46e0851488>
Download
PDB for #<Metabolite:0x00007f46e0851488>
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      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.008  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.676 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.045  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -13.090   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      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.195 -21.820   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.342 -10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      38.677 -13.090   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      40.010 -12.320   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      38.677 -14.630   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      37.343 -12.320   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      30.675  -6.930   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      33.342 -11.550   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      29.341 -18.480   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      28.007 -10.010   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      30.675 -14.630   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      24.006 -18.480   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      34.676  -7.700   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      26.674 -21.560   0.000  0.00  0.00           N+0
HETATM   61  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      22.689 -21.500   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      29.341 -12.320   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      33.342 -16.170   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      33.342 -14.630   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      31.810 -10.171   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      28.715  -6.293   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      28.007 -16.170   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      33.342  -5.390   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      33.342 -19.250   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      31.382 -19.887   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   14                                                       
CONECT   11    9   15                                                       
CONECT   12   16   19                                                       
CONECT   13   17   20                                                       
CONECT   14   10   24                                                       
CONECT   15   11   27                                                       
CONECT   16   12   28                                                       
CONECT   17   13   30                                                       
CONECT   18   21   31                                                       
CONECT   19   12   52                                                       
CONECT   20   13   59                                                       
CONECT   21   18   60                                                       
CONECT   22   27   32                                                       
CONECT   23   29   61                                                       
CONECT   24    1    2   14                                                  
CONECT   25    3   44   53                                                  
CONECT   26    4   33   62                                                  
CONECT   27   15   22   79                                                  
CONECT   28   16   39   54                                                  
CONECT   29   23   45   55                                                  
CONECT   30   17   40   59                                                  
CONECT   31   18   36   63                                                  
CONECT   32   22   56   64                                                  
CONECT   33   26   41   56                                                  
CONECT   34   37   42   57                                                  
CONECT   35   38   48   58                                                  
CONECT   36   31   43   60                                                  
CONECT   37   34   46   65                                                  
CONECT   38   35   47   66                                                  
CONECT   39   28   57   67                                                  
CONECT   40   30   54   68                                                  
CONECT   41   33   53   69                                                  
CONECT   42   34   55   70                                                  
CONECT   43   36   58   71                                                  
CONECT   44   25   59   72                                                  
CONECT   45   29   60   73                                                  
CONECT   46   37   74   75                                                  
CONECT   47   38   76   77                                                  
CONECT   48   35   78   79                                                  
CONECT   49   50   51   52                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   19   49                                                       
CONECT   53   25   41                                                       
CONECT   54   28   40                                                       
CONECT   55   29   42                                                       
CONECT   56   32   33                                                       
CONECT   57   34   39                                                       
CONECT   58   35   43                                                       
CONECT   59   20   30   44                                                  
CONECT   60   21   36   45                                                  
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
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   46                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   27   48                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

Download
3D PDB for #<Metabolite:0x00007f46e0851488>
Download
SMILES for #<Metabolite:0x00007f46e0851488>
CC(C)CCCCCCCCCC1CC(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:0x00007f46e0851488>
InChI=1S/C49H81N11O19/c1-24(2)14-10-8-6-5-7-9-11-15-27-22-32(64)56-33(26(4)62)41(69)53-25(3)44(72)59-20-13-17-30(59)40(68)54-28(16-12-19-52-49(50)51)39(67)57-34(37(65)46(74)75)42(70)55-29(23-61)45(73)60-21-18-31(63)36(60)43(71)58-35(48(78)79-27)38(66)47(76)77/h24-31,33-38,61-63,65-66H,5-23H2,1-4H3,(H,53,69)(H,54,68)(H,55,70)(H,56,64)(H,57,67)(H,58,71)(H,74,75)(H,76,77)(H4,50,51,52)
Download
SynonymsNot Available
Molecular FormulaC49H81N11O19
Average Mass1128.245
Monoisotopic Mass1127.571019432
IUPAC Name2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,20,23,30,32-heptahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-25-(10-methylundecyl)-2,17,27-trioxo-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-25-(10-methylundecyl)-2,17,27-trioxo-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
CC(C)CCCCCCCCCC1CC(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/C49H81N11O19/c1-24(2)14-10-8-6-5-7-9-11-15-27-22-32(64)56-33(26(4)62)41(69)53-25(3)44(72)59-20-13-17-30(59)40(68)54-28(16-12-19-52-49(50)51)39(67)57-34(37(65)46(74)75)42(70)55-29(23-61)45(73)60-21-18-31(63)36(60)43(71)58-35(48(78)79-27)38(66)47(76)77/h24-31,33-38,61-63,65-66H,5-23H2,1-4H3,(H,53,69)(H,54,68)(H,55,70)(H,56,64)(H,57,67)(H,58,71)(H,74,75)(H,76,77)(H4,50,51,52)
InChI KeyHTDCQJNTABOIAS-UHFFFAOYSA-N