Showing metabocard for Carboxymycobactin-4 (MMDBc0005968)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:22:31 UTC
Update Date2022-08-31 06:24:42 UTC
Metabolite IDMMDBc0005968
Metabolite Identification
Common NameCarboxymycobactin-4
DescriptionCarboxymycobactin-4 belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Carboxymycobactin-4.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecab81f070>


  Mrv1652305152101222D          

 58 60  0  0  0  0            999 V2000
    1.7388    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    9.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   11.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    7.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   10.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060    9.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   11.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   12.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   13.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   14.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    5.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   12.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    6.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   14.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   12.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   12.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   13.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   13.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   10.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0243    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6633   13.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2638   13.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   13.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  6  1  0  0  0  0
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 57  9  1  0  0  0  0
 58 21  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecab81f070>

Download
3D SDF for #<Metabolite:0x00007fecab81f070>

  Mrv1652305152101222D          

 58 60  0  0  0  0            999 V2000
    1.7388    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4047    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5966    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6915    7.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  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
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 10  8  1  0  0  0  0
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 26  3  1  0  0  0  0
 27 17  2  0  0  0  0
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 31  4  1  0  0  0  0
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 49 35  1  0  0  0  0
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 55 26  1  0  0  0  0
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 56 31  1  0  0  0  0
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 57  9  1  0  0  0  0
 58 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005968

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCC(O)=O)=C(/[H])C(=O)N(O)CCCCC(N=C(O)C1N=C(OC1C)C1=CC=CC=C1O)C(=O)OC(CC)C(C)C(O)=NC1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H57N5O12/c1-4-31(25(2)35(49)40-28-18-13-16-24-44(54)38(28)51)56-39(52)29(41-36(50)34-26(3)55-37(42-34)27-17-11-12-20-30(27)45)19-14-15-23-43(53)32(46)21-9-7-5-6-8-10-22-33(47)48/h9,11-12,17,20-21,25-26,28-29,31,34,45,53-54H,4-8,10,13-16,18-19,22-24H2,1-3H3,(H,40,49)(H,41,50)(H,47,48)/b21-9-

> <INCHI_KEY>
PYSZFJPJQMRMAY-NKVSQWTQSA-N

> <FORMULA>
C39H57N5O12

> <MOLECULAR_WEIGHT>
787.908

> <EXACT_MASS>
787.400372295

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
85.09838675742577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z)-9-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}non-8-enoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
6.09754931959503

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.7165928101503125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1852289435193675

> <JCHEM_PKA_STRONGEST_BASIC>
1.4933587020536194

> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999995

> <JCHEM_REFRACTIVITY>
204.26530000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-9-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}non-8-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecab81f070>
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PDB for #<Metabolite:0x00007fecab81f070>
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       3.246  13.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.913  17.867   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.466  20.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.579  14.017   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.425  18.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.425  20.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.091  17.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.758  20.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.091  16.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.758  22.487   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.357  24.878   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.730  26.284   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.594  10.664   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.089  16.327   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.423  15.557   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.117  10.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.451  23.632   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.465  11.711   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.755  15.557   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.199  26.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.757  15.557   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.092  23.257   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.756  16.327   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.887  12.227   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.913  16.327   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.001  21.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.920  23.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.580  13.247   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.578  16.327   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.293  25.200   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.579  15.557   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.424  16.327   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.092  24.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.755  20.177   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.247  15.557   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.755  18.637   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.015  22.547   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.853  14.114   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.912  15.557   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.247  14.017   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.578  17.867   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       0.491  21.082   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -6.090  15.557   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      11.324  13.661   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      -1.238  25.361   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.424  17.867   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -15.426  25.567   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.758  25.567   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.580  16.327   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.089  17.867   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.623  15.637   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.912  14.017   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.090  14.017   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.372  14.789   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.525  22.547   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.246  16.327   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0     -11.425  15.557   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.757  14.017   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    1   31                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   21   57                                                  
CONECT   10    8   22                                                       
CONECT   11   12   17                                                       
CONECT   12   11   20                                                       
CONECT   13   16   18                                                       
CONECT   14   15   19                                                       
CONECT   15   14   23                                                       
CONECT   16   13   24                                                       
CONECT   17   11   27                                                       
CONECT   18   13   28                                                       
CONECT   19   14   29                                                       
CONECT   20   12   30                                                       
CONECT   21    9   32   58                                                  
CONECT   22   10   33                                                       
CONECT   23   15   43                                                       
CONECT   24   16   44                                                       
CONECT   25    2   31   35                                                  
CONECT   26    3   34   55                                                  
CONECT   27   17   30   37                                                  
CONECT   28   18   38   40                                                  
CONECT   29   19   39   41                                                  
CONECT   30   20   27   45                                                  
CONECT   31    4   25   56                                                  
CONECT   32   21   43   46                                                  
CONECT   33   22   47   48                                                  
CONECT   34   26   36   42                                                  
CONECT   35   25   40   49                                                  
CONECT   36   34   41   50                                                  
CONECT   37   27   42   55                                                  
CONECT   38   28   44   51                                                  
CONECT   39   29   52   56                                                  
CONECT   40   28   35                                                       
CONECT   41   29   36                                                       
CONECT   42   34   37                                                       
CONECT   43   23   32   53                                                  
CONECT   44   24   38   54                                                  
CONECT   45   30                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   33                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   38                                                            
CONECT   52   39                                                            
CONECT   53   43                                                            
CONECT   54   44                                                            
CONECT   55   26   37                                                       
CONECT   56   31   39                                                       
CONECT   57    9                                                            
CONECT   58   21                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

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3D PDB for #<Metabolite:0x00007fecab81f070>
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SMILES for #<Metabolite:0x00007fecab81f070>
[H]\C(CCCCCCC(O)=O)=C(/[H])C(=O)N(O)CCCCC(N=C(O)C1N=C(OC1C)C1=CC=CC=C1O)C(=O)OC(CC)C(C)C(O)=NC1CCCCN(O)C1=O
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INCHI for #<Metabolite:0x00007fecab81f070>
InChI=1S/C39H57N5O12/c1-4-31(25(2)35(49)40-28-18-13-16-24-44(54)38(28)51)56-39(52)29(41-36(50)34-26(3)55-37(42-34)27-17-11-12-20-30(27)45)19-14-15-23-43(53)32(46)21-9-7-5-6-8-10-22-33(47)48/h9,11-12,17,20-21,25-26,28-29,31,34,45,53-54H,4-8,10,13-16,18-19,22-24H2,1-3H3,(H,40,49)(H,41,50)(H,47,48)/b21-9-
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SynonymsNot Available
Molecular FormulaC39H57N5O12
Average Mass787.908
Monoisotopic Mass787.400372295
IUPAC Name(8Z)-9-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}non-8-enoic acid
Traditional Name(8Z)-9-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}non-8-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCC(O)=O)=C(/[H])C(=O)N(O)CCCCC(N=C(O)C1N=C(OC1C)C1=CC=CC=C1O)C(=O)OC(CC)C(C)C(O)=NC1CCCCN(O)C1=O
InChI Identifier
InChI=1S/C39H57N5O12/c1-4-31(25(2)35(49)40-28-18-13-16-24-44(54)38(28)51)56-39(52)29(41-36(50)34-26(3)55-37(42-34)27-17-11-12-20-30(27)45)19-14-15-23-43(53)32(46)21-9-7-5-6-8-10-22-33(47)48/h9,11-12,17,20-21,25-26,28-29,31,34,45,53-54H,4-8,10,13-16,18-19,22-24H2,1-3H3,(H,40,49)(H,41,50)(H,47,48)/b21-9-
InChI KeyPYSZFJPJQMRMAY-NKVSQWTQSA-N