Showing metabocard for Plusbacin A2 (MMDBc0016433)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 07:04:44 UTC
Update Date2022-08-31 06:41:00 UTC
Metabolite IDMMDBc0016433
Metabolite Identification
Common NamePlusbacin A2
DescriptionPlusbacin A2 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 A2 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb2cfcf0d0>


  Mrv1652305152109042D          

 80 82  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb2cfcf0d0>

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3D SDF for #<Metabolite:0x00007fdb2cfcf0d0>

  Mrv1652305152109042D          

 80 82  0  0  0  0            999 V2000
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   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
 24  3  1  0  0  0  0
 25  4  1  0  0  0  0
 26 14  1  0  0  0  0
 26 21  1  0  0  0  0
 27 15  1  0  0  0  0
 28 22  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 27  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 36  1  0  0  0  0
 44 24  1  0  0  0  0
 45 28  1  0  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 34  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 52 18  1  0  0  0  0
 52 49  1  0  0  0  0
 53 24  1  4  0  0  0
 53 40  2  0  0  0  0
 54 27  1  4  0  0  0
 54 42  2  0  0  0  0
 55 28  1  4  0  0  0
 55 41  2  0  0  0  0
 56 31  2  0  0  0  0
 56 32  1  4  0  0  0
 57 33  1  4  0  0  0
 57 39  2  0  0  0  0
 58 34  1  4  0  0  0
 58 43  2  0  0  0  0
 59 19  1  0  0  0  0
 59 35  1  0  0  0  0
 59 44  1  0  0  0  0
 60 20  1  0  0  0  0
 60 36  1  0  0  0  0
 60 45  1  0  0  0  0
 61 22  1  0  0  0  0
 62 25  1  0  0  0  0
 63 29  1  0  0  0  0
 64 30  1  0  0  0  0
 65 31  1  0  0  0  0
 66 37  1  0  0  0  0
 67 38  1  0  0  0  0
 68 39  1  0  0  0  0
 69 40  1  0  0  0  0
 70 41  1  0  0  0  0
 71 42  1  0  0  0  0
 72 43  1  0  0  0  0
 73 44  2  0  0  0  0
 74 45  2  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 47  1  0  0  0  0
 79 48  2  0  0  0  0
 80 26  1  0  0  0  0
 80 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016433

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(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/C49H81N11O20/c1-23(2)13-10-8-6-5-7-9-11-14-26-21-31(65)56-32(25(4)62)40(69)53-24(3)44(73)59-19-16-29(63)35(59)42(71)54-27(15-12-18-52-49(50)51)39(68)57-33(37(66)46(75)76)41(70)55-28(22-61)45(74)60-20-17-30(64)36(60)43(72)58-34(48(79)80-26)38(67)47(77)78/h23-30,32-38,61-64,66-67H,5-22H2,1-4H3,(H,53,69)(H,54,71)(H,55,70)(H,56,65)(H,57,68)(H,58,72)(H,75,76)(H,77,78)(H4,50,51,52)

> <INCHI_KEY>
KDBXJRLNARFRRV-UHFFFAOYSA-N

> <FORMULA>
C49H81N11O20

> <MOLECULAR_WEIGHT>
1144.244

> <EXACT_MASS>
1143.565934052

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
115.95050063632075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-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>
0.17

> <JCHEM_LOGP>
-3.370627064583652

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.741952704159064

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3272626252943147

> <JCHEM_PKA_STRONGEST_BASIC>
11.847425852197214

> <JCHEM_POLAR_SURFACE_AREA>
520.34

> <JCHEM_REFRACTIVITY>
285.6561

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-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:0x00007fdb2cfcf0d0>
Download
PDB for #<Metabolite:0x00007fdb2cfcf0d0>
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      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      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.045  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.822 -23.227   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.140  -7.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.353 -23.066   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -13.860   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      36.140  -9.716   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      34.676  -9.240   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      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      33.342 -10.010   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      36.616 -11.181   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      22.689 -21.500   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      29.341 -12.320   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      33.342 -16.170   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      33.342 -14.630   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      31.810 -10.171   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      33.342  -5.390   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      33.342 -19.250   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      31.382 -19.887   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   14                                                       
CONECT   12   15   18                                                       
CONECT   13   10   23                                                       
CONECT   14   11   26                                                       
CONECT   15   12   27                                                       
CONECT   16   19   29                                                       
CONECT   17   20   30                                                       
CONECT   18   12   52                                                       
CONECT   19   16   59                                                       
CONECT   20   17   60                                                       
CONECT   21   26   31                                                       
CONECT   22   28   61                                                       
CONECT   23    1    2   13                                                  
CONECT   24    3   44   53                                                  
CONECT   25    4   32   62                                                  
CONECT   26   14   21   80                                                  
CONECT   27   15   39   54                                                  
CONECT   28   22   45   55                                                  
CONECT   29   16   35   63                                                  
CONECT   30   17   36   64                                                  
CONECT   31   21   56   65                                                  
CONECT   32   25   40   56                                                  
CONECT   33   37   41   57                                                  
CONECT   34   38   48   58                                                  
CONECT   35   29   42   59                                                  
CONECT   36   30   43   60                                                  
CONECT   37   33   46   66                                                  
CONECT   38   34   47   67                                                  
CONECT   39   27   57   68                                                  
CONECT   40   32   53   69                                                  
CONECT   41   33   55   70                                                  
CONECT   42   35   54   71                                                  
CONECT   43   36   58   72                                                  
CONECT   44   24   59   73                                                  
CONECT   45   28   60   74                                                  
CONECT   46   37   75   76                                                  
CONECT   47   38   77   78                                                  
CONECT   48   34   79   80                                                  
CONECT   49   50   51   52                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   18   49                                                       
CONECT   53   24   40                                                       
CONECT   54   27   42                                                       
CONECT   55   28   41                                                       
CONECT   56   31   32                                                       
CONECT   57   33   39                                                       
CONECT   58   34   43                                                       
CONECT   59   19   35   44                                                  
CONECT   60   20   36   45                                                  
CONECT   61   22                                                            
CONECT   62   25                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   46                                                            
CONECT   77   47                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   26   48                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

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3D PDB for #<Metabolite:0x00007fdb2cfcf0d0>
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SMILES for #<Metabolite:0x00007fdb2cfcf0d0>
CC(C)CCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(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:0x00007fdb2cfcf0d0>
InChI=1S/C49H81N11O20/c1-23(2)13-10-8-6-5-7-9-11-14-26-21-31(65)56-32(25(4)62)40(69)53-24(3)44(73)59-19-16-29(63)35(59)42(71)54-27(15-12-18-52-49(50)51)39(68)57-33(37(66)46(75)76)41(70)55-28(22-61)45(74)60-20-17-30(64)36(60)43(72)58-34(48(79)80-26)38(67)47(77)78/h23-30,32-38,61-64,66-67H,5-22H2,1-4H3,(H,53,69)(H,54,71)(H,55,70)(H,56,65)(H,57,68)(H,58,72)(H,75,76)(H,77,78)(H4,50,51,52)
Download
SynonymsNot Available
Molecular FormulaC49H81N11O20
Average Mass1144.244
Monoisotopic Mass1143.565934052
IUPAC Name2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-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]-5,8,11,13,20,23,30,32-octahydroxy-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)N2CCC(O)C2C(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/C49H81N11O20/c1-23(2)13-10-8-6-5-7-9-11-14-26-21-31(65)56-32(25(4)62)40(69)53-24(3)44(73)59-19-16-29(63)35(59)42(71)54-27(15-12-18-52-49(50)51)39(68)57-33(37(66)46(75)76)41(70)55-28(22-61)45(74)60-20-17-30(64)36(60)43(72)58-34(48(79)80-26)38(67)47(77)78/h23-30,32-38,61-64,66-67H,5-22H2,1-4H3,(H,53,69)(H,54,71)(H,55,70)(H,56,65)(H,57,68)(H,58,72)(H,75,76)(H,77,78)(H4,50,51,52)
InChI KeyKDBXJRLNARFRRV-UHFFFAOYSA-N