Showing metabocard for Plusbacin A1 (MMDBc0004256)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:19:22 UTC
Update Date2022-08-31 06:22:08 UTC
Metabolite IDMMDBc0004256
Metabolite Identification
Common NamePlusbacin A1
DescriptionPlusbacin A1 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 A1 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece5354330>


  Mrv1652305152100192D          

 79 81  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fece5354330>

Download
3D SDF for #<Metabolite:0x00007fece5354330>

  Mrv1652305152100192D          

 79 81  0  0  0  0            999 V2000
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 21  1  0  0  0  0
 31 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 26  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 23  1  0  0  0  0
 44 27  1  0  0  0  0
 45 36  1  0  0  0  0
 46 37  1  0  0  0  0
 47 33  1  0  0  0  0
 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
 51 18  1  0  0  0  0
 51 48  1  0  0  0  0
 52 23  1  4  0  0  0
 52 39  2  0  0  0  0
 53 26  1  4  0  0  0
 53 41  2  0  0  0  0
 54 27  1  4  0  0  0
 54 40  2  0  0  0  0
 55 30  2  0  0  0  0
 55 31  1  4  0  0  0
 56 32  1  4  0  0  0
 56 38  2  0  0  0  0
 57 33  1  4  0  0  0
 57 42  2  0  0  0  0
 58 19  1  0  0  0  0
 58 34  1  0  0  0  0
 58 43  1  0  0  0  0
 59 20  1  0  0  0  0
 59 35  1  0  0  0  0
 59 44  1  0  0  0  0
 60 22  1  0  0  0  0
 61 24  1  0  0  0  0
 62 28  1  0  0  0  0
 63 29  1  0  0  0  0
 64 30  1  0  0  0  0
 65 36  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  2  0  0  0  0
 73 44  2  0  0  0  0
 74 45  2  0  0  0  0
 75 45  1  0  0  0  0
 76 46  2  0  0  0  0
 77 46  1  0  0  0  0
 78 47  2  0  0  0  0
 79 25  1  0  0  0  0
 79 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004256

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC1CC(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/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)

> <INCHI_KEY>
AMBMNVMTAJAUOI-UHFFFAOYSA-N

> <FORMULA>
C48H79N11O20

> <MOLECULAR_WEIGHT>
1130.217

> <EXACT_MASS>
1129.550283988

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
114.08308938602124

> <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-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>
0.11

> <JCHEM_LOGP>
-3.657646160916985

> <ALOGPS_LOGS>
-3.63

> <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>
281.1075000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-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-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:0x00007fece5354330>
Download
PDB for #<Metabolite:0x00007fece5354330>
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      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      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.140  -9.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.195 -21.820   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.676  -9.240   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      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.342 -10.010   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      36.616 -11.181   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      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      31.810 -10.171   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    4                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
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   14                                                       
CONECT   13   15   18                                                       
CONECT   14   12   25                                                       
CONECT   15   13   26                                                       
CONECT   16   19   28                                                       
CONECT   17   20   29                                                       
CONECT   18   13   51                                                       
CONECT   19   16   58                                                       
CONECT   20   17   59                                                       
CONECT   21   25   30                                                       
CONECT   22   27   60                                                       
CONECT   23    2   43   52                                                  
CONECT   24    3   31   61                                                  
CONECT   25   14   21   79                                                  
CONECT   26   15   38   53                                                  
CONECT   27   22   44   54                                                  
CONECT   28   16   34   62                                                  
CONECT   29   17   35   63                                                  
CONECT   30   21   55   64                                                  
CONECT   31   24   39   55                                                  
CONECT   32   36   40   56                                                  
CONECT   33   37   47   57                                                  
CONECT   34   28   41   58                                                  
CONECT   35   29   42   59                                                  
CONECT   36   32   45   65                                                  
CONECT   37   33   46   66                                                  
CONECT   38   26   56   67                                                  
CONECT   39   31   52   68                                                  
CONECT   40   32   54   69                                                  
CONECT   41   34   53   70                                                  
CONECT   42   35   57   71                                                  
CONECT   43   23   58   72                                                  
CONECT   44   27   59   73                                                  
CONECT   45   36   74   75                                                  
CONECT   46   37   76   77                                                  
CONECT   47   33   78   79                                                  
CONECT   48   49   50   51                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   18   48                                                       
CONECT   52   23   39                                                       
CONECT   53   26   41                                                       
CONECT   54   27   40                                                       
CONECT   55   30   31                                                       
CONECT   56   32   38                                                       
CONECT   57   33   42                                                       
CONECT   58   19   34   43                                                  
CONECT   59   20   35   44                                                  
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   36                                                            
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   45                                                            
CONECT   76   46                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   25   47                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

Download
3D PDB for #<Metabolite:0x00007fece5354330>
Download
SMILES for #<Metabolite:0x00007fece5354330>
CCCCCCCCCCCC1CC(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:0x00007fece5354330>
InChI=1S/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)
Download
SynonymsNot Available
Molecular FormulaC48H79N11O20
Average Mass1130.217
Monoisotopic Mass1129.550283988
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-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]-5,8,11,13,20,23,30,32-octahydroxy-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)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/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)
InChI KeyAMBMNVMTAJAUOI-UHFFFAOYSA-N