MiMeDB: Showing metabocard for Pseudomycin A (MMDBc0015218)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:05:59 UTC

Update Date

2022-08-31 06:38:51 UTC

MiMeDB ID

MMDBc0015218

Metabolite Identification

Common Name

Pseudomycin A

Description

Pseudomycin A 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. Based on a literature review a small amount of articles have been published on Pseudomycin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108052D          

 85 85  0  0  0  0            999 V2000
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
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 26  3  1  0  0  0  0
 27  5  2  0  0  0  0
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M  END


  Mrv1652305152108052D          

 85 85  0  0  0  0            999 V2000
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3802  -15.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369  -12.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441  -10.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -7.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 37 22  1  0  0  0  0
 38 26  1  0  0  0  0
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 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 32  1  4  0  0  0
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 59 30  1  4  0  0  0
 59 43  2  0  0  0  0
 60 29  1  4  0  0  0
 60 47  2  0  0  0  0
 61 31  1  4  0  0  0
 61 44  2  0  0  0  0
 62 38  1  4  0  0  0
 62 45  2  0  0  0  0
 63 39  1  4  0  0  0
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 84 51  1  0  0  0  0
 85  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015218

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C1/N=C(O)C(N=C(O)C(CCN)N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)C(CCN)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)C(O)CCCCCCCCCC)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C51H87ClN12O20/c1-4-6-7-8-9-10-11-12-16-33(66)34(67)23-36(69)56-32-25-84-51(83)39(35(68)24-52)63-49(80)40(41(72)50(81)82)64-42(73)27(5-2)57-48(79)38(26(3)65)62-45(76)30(18-21-55)59-43(74)28(15-13-14-19-53)58-46(77)31(22-37(70)71)61-44(75)29(17-20-54)60-47(32)78/h5,26,28-35,38-41,65-68,72H,4,6-25,53-55H2,1-3H3,(H,56,69)(H,57,79)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,80)(H,64,73)(H,70,71)(H,81,82)/b27-5+

> <INCHI_KEY>
XDPWWEOIDYYUDN-FZXKJZBHSA-N

> <FORMULA>
C51H87ClN12O20

> <MOLECULAR_WEIGHT>
1223.77

> <EXACT_MASS>
1222.5848109

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
124.96504313837434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
0.2981780960000018

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.660317913922761

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2134878631755015

> <JCHEM_POLAR_SURFACE_AREA>
573.4200000000003

> <JCHEM_REFRACTIVITY>
298.6485999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -29.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   52 Cl   UNK     0      13.337 -15.400   0.000  0.00  0.00          Cl+0
HETATM   53  N   UNK     0       6.668 -31.570   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       2.667 -20.020   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      12.003 -31.570   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       5.335 -15.400   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      14.670 -23.870   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       9.336 -25.410   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      12.003 -28.490   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       5.335 -18.480   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       8.002 -21.560   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      16.004 -27.720   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      10.669 -16.940   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      12.003 -20.790   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      18.672 -26.180   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.043 -29.127   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.670 -30.030   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       9.962 -22.463   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      15.576 -20.496   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       9.962 -13.223   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   85  H   UNK     0      12.003 -25.410   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   26                                                            
CONECT    4    1    6                                                       
CONECT    5    2   27   85                                                  
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16                                                       
CONECT   13   14   15                                                       
CONECT   14   13   19                                                       
CONECT   15   13   28                                                       
CONECT   16   12   33                                                       
CONECT   17   20   29                                                       
CONECT   18   21   30                                                       
CONECT   19   14   53                                                       
CONECT   20   17   54                                                       
CONECT   21   18   55                                                       
CONECT   22   31   37                                                       
CONECT   23   34   36                                                       
CONECT   24   35   52                                                       
CONECT   25   32   84                                                       
CONECT   26    3   38   65                                                  
CONECT   27    5   42   57                                                  
CONECT   28   15   43   58                                                  
CONECT   29   17   44   60                                                  
CONECT   30   18   45   59                                                  
CONECT   31   22   46   61                                                  
CONECT   32   25   47   56                                                  
CONECT   33   16   34   66                                                  
CONECT   34   23   33   67                                                  
CONECT   35   24   39   68                                                  
CONECT   36   23   56   69                                                  
CONECT   37   22   70   71                                                  
CONECT   38   26   48   62                                                  
CONECT   39   35   51   63                                                  
CONECT   40   41   49   64                                                  
CONECT   41   40   50   72                                                  
CONECT   42   27   64   73                                                  
CONECT   43   28   59   74                                                  
CONECT   44   29   61   75                                                  
CONECT   45   30   62   76                                                  
CONECT   46   31   58   77                                                  
CONECT   47   32   60   78                                                  
CONECT   48   38   57   79                                                  
CONECT   49   40   63   80                                                  
CONECT   50   41   81   82                                                  
CONECT   51   39   83   84                                                  
CONECT   52   24                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   32   36                                                       
CONECT   57   27   48                                                       
CONECT   58   28   46                                                       
CONECT   59   30   43                                                       
CONECT   60   29   47                                                       
CONECT   61   31   44                                                       
CONECT   62   38   45                                                       
CONECT   63   39   49                                                       
CONECT   64   40   42                                                       
CONECT   65   26                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   50                                                            
CONECT   82   50                                                            
CONECT   83   51                                                            
CONECT   84   25   51                                                       
CONECT   85    5                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  170    0
END

Synonyms

Value	Source
N-(3,4-Dihydroxy-1-oxotetradecyl)-seryl-2,4-diaminobutanoyl-alpha-aspartyl-lysyl-2,4-diaminobutanoyl-allothreonyl-2,3-didehydro-2-aminobutanoyl-threo-3-hydroxy-alpha-aspartyl-4-chloro-threonine, beta1-lactone	MeSH

Chemical Formula

C₅₁H₈₇ClN₁₂O₂₀

Average Molecular Weight

1223.77

Monoisotopic Molecular Weight

1222.5848109

IUPAC Name

2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid

Traditional Name

[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C1/N=C(O)C(N=C(O)C(CCN)N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)C(CCN)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)C(O)CCCCCCCCCC)C(C)O

InChI Identifier

InChI=1S/C51H87ClN12O20/c1-4-6-7-8-9-10-11-12-16-33(66)34(67)23-36(69)56-32-25-84-51(83)39(35(68)24-52)63-49(80)40(41(72)50(81)82)64-42(73)27(5-2)57-48(79)38(26(3)65)62-45(76)30(18-21-55)59-43(74)28(15-13-14-19-53)58-46(77)31(22-37(70)71)61-44(75)29(17-20-54)60-47(32)78/h5,26,28-35,38-41,65-68,72H,4,6-25,53-55H2,1-3H3,(H,56,69)(H,57,79)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,80)(H,64,73)(H,70,71)(H,81,82)/b27-5+

InChI Key

XDPWWEOIDYYUDN-FZXKJZBHSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
Fatty amide
N-acyl-amine
Alpha-hydroxy acid
Halohydrin
Lactam
Lactone
Amino acid
Chlorohydrin
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Azacycle
Alcohol
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	-1	ALOGPS
logP	0.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	573.42 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	298.65 m³·mol⁻¹	ChemAxon
Polarizability	124.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587277

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pseudomycin A (MMDBc0015218)

MOL for #<Metabolite:0x00007f092014a070>

3D MOL for #<Metabolite:0x00007f092014a070>

3D SDF for #<Metabolite:0x00007f092014a070>

3D-SDF for #<Metabolite:0x00007f092014a070>

PDB for #<Metabolite:0x00007f092014a070>

3D PDB for #<Metabolite:0x00007f092014a070>

SMILES for #<Metabolite:0x00007f092014a070>

INCHI for #<Metabolite:0x00007f092014a070>

Structure for #<Metabolite:0x00007f092014a070>

3D Structure for #<Metabolite:0x00007f092014a070>