Showing metabocard for Plusbacin A4 (MMDBc0007066)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:23:13 UTC
Update Date2022-08-31 06:26:41 UTC
Metabolite IDMMDBc0007066
Metabolite Identification
Common NamePlusbacin A4
DescriptionPlusbacin A4 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 A4 is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca5475808>


  Mrv1652305152102232D          

 81 83  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007feca5475808>

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3D SDF for #<Metabolite:0x00007feca5475808>

  Mrv1652305152102232D          

 81 83  0  0  0  0            999 V2000
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   18.9552  -11.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 25  2  1  0  0  0  0
 26  3  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 23  1  0  0  0  0
 33 26  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40 28  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 37  1  0  0  0  0
 45 25  1  0  0  0  0
 46 29  1  0  0  0  0
 47 38  1  0  0  0  0
 48 39  1  0  0  0  0
 49 35  1  0  0  0  0
 51 50  2  0  0  0  0
 52 50  1  0  0  0  0
 53 20  1  0  0  0  0
 53 50  1  0  0  0  0
 54 25  1  4  0  0  0
 54 41  2  0  0  0  0
 55 28  1  4  0  0  0
 55 43  2  0  0  0  0
 56 29  1  4  0  0  0
 56 42  2  0  0  0  0
 57 32  2  0  0  0  0
 57 33  1  4  0  0  0
 58 34  1  4  0  0  0
 58 40  2  0  0  0  0
 59 35  1  4  0  0  0
 59 44  2  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 22  1  0  0  0  0
 61 37  1  0  0  0  0
 61 46  1  0  0  0  0
 62 24  1  0  0  0  0
 63 26  1  0  0  0  0
 64 30  1  0  0  0  0
 65 31  1  0  0  0  0
 66 32  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  1  0  0  0  0
 74 45  2  0  0  0  0
 75 46  2  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 48  1  0  0  0  0
 80 49  2  0  0  0  0
 81 27  1  0  0  0  0
 81 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007066

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC1CC(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/C50H83N11O20/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-23-32(66)57-33(26(3)63)41(70)54-25(2)45(74)60-21-18-30(64)36(60)43(72)55-28(17-15-20-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(24-62)46(75)61-22-19-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h25-31,33-39,62-65,67-68H,4-24H2,1-3H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)

> <INCHI_KEY>
SFQAAZYFEPVWTC-UHFFFAOYSA-N

> <FORMULA>
C50H83N11O20

> <MOLECULAR_WEIGHT>
1158.271

> <EXACT_MASS>
1157.581584117

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
119.64775568195007

> <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-tridecyl-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>
0.48

> <JCHEM_LOGP>
-2.768508830916986

> <ALOGPS_LOGS>
-3.80

> <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>
290.30949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-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-tridecyl-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:0x00007feca5475808>
Download
PDB for #<Metabolite:0x00007feca5475808>
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      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.009 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.677 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.343 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.047 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.823 -25.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.010 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.141  -9.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.354 -25.376   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342 -22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.009 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008 -10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.009 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.141 -12.026   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.196 -24.130   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.342 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.676 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.677 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.009 -16.170   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      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.343 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.343  -9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.678 -15.400   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      44.011 -14.630   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      42.678 -16.940   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      41.344 -14.630   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      34.676  -9.240   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      37.343 -13.860   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      33.342 -20.790   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      32.008 -12.320   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      34.676 -16.940   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      28.007 -20.790   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      38.677 -10.010   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      30.675 -23.870   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      32.008  -9.240   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      40.617 -13.491   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      26.690 -23.810   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      37.343 -18.480   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      37.343 -16.940   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      32.716  -8.603   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      32.008 -18.480   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      35.811 -12.481   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      30.675 -20.790   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      37.343  -7.700   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      33.342 -23.870   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      37.343 -21.560   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      35.383 -22.197   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      24.006 -18.480   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      29.341 -16.940   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15   17   20                                                       
CONECT   16   14   27                                                       
CONECT   17   15   28                                                       
CONECT   18   21   30                                                       
CONECT   19   22   31                                                       
CONECT   20   15   53                                                       
CONECT   21   18   60                                                       
CONECT   22   19   61                                                       
CONECT   23   27   32                                                       
CONECT   24   29   62                                                       
CONECT   25    2   45   54                                                  
CONECT   26    3   33   63                                                  
CONECT   27   16   23   81                                                  
CONECT   28   17   40   55                                                  
CONECT   29   24   46   56                                                  
CONECT   30   18   36   64                                                  
CONECT   31   19   37   65                                                  
CONECT   32   23   57   66                                                  
CONECT   33   26   41   57                                                  
CONECT   34   38   42   58                                                  
CONECT   35   39   49   59                                                  
CONECT   36   30   43   60                                                  
CONECT   37   31   44   61                                                  
CONECT   38   34   47   67                                                  
CONECT   39   35   48   68                                                  
CONECT   40   28   58   69                                                  
CONECT   41   33   54   70                                                  
CONECT   42   34   56   71                                                  
CONECT   43   36   55   72                                                  
CONECT   44   37   59   73                                                  
CONECT   45   25   60   74                                                  
CONECT   46   29   61   75                                                  
CONECT   47   38   76   77                                                  
CONECT   48   39   78   79                                                  
CONECT   49   35   80   81                                                  
CONECT   50   51   52   53                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   20   50                                                       
CONECT   54   25   41                                                       
CONECT   55   28   43                                                       
CONECT   56   29   42                                                       
CONECT   57   32   33                                                       
CONECT   58   34   40                                                       
CONECT   59   35   44                                                       
CONECT   60   21   36   45                                                  
CONECT   61   22   37   46                                                  
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
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   47                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   27   49                                                       
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

Download
3D PDB for #<Metabolite:0x00007feca5475808>
Download
SMILES for #<Metabolite:0x00007feca5475808>
CCCCCCCCCCCCCC1CC(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:0x00007feca5475808>
InChI=1S/C50H83N11O20/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-23-32(66)57-33(26(3)63)41(70)54-25(2)45(74)60-21-18-30(64)36(60)43(72)55-28(17-15-20-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(24-62)46(75)61-22-19-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h25-31,33-39,62-65,67-68H,4-24H2,1-3H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)
Download
SynonymsNot Available
Molecular FormulaC50H83N11O20
Average Mass1158.271
Monoisotopic Mass1157.581584117
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-tridecyl-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-tridecyl-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
CCCCCCCCCCCCCC1CC(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/C50H83N11O20/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-23-32(66)57-33(26(3)63)41(70)54-25(2)45(74)60-21-18-30(64)36(60)43(72)55-28(17-15-20-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(24-62)46(75)61-22-19-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h25-31,33-39,62-65,67-68H,4-24H2,1-3H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)
InChI KeySFQAAZYFEPVWTC-UHFFFAOYSA-N