Showing metabocard for Carboxymycobactin-1 (MMDBc0015058)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 05:57:54 UTC
Update Date2022-08-31 06:38:40 UTC
Metabolite IDMMDBc0015058
Metabolite Identification
Common NameCarboxymycobactin-1
DescriptionCarboxymycobactin-1 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-1.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb592c7f90>


  Mrv1652305152107572D          

 55 57  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
   -5.4060    9.5716    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
   -6.1204    9.9841    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
   -6.8349    9.5716    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
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   -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
   -0.4047    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   12.0786    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
    3.8822    7.5091    0.0000 N   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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  4  1  1  0  0  0  0
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 54  6  1  0  0  0  0
 55 18  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb592c7f90>

Download
3D SDF for #<Metabolite:0x00007fdb592c7f90>

  Mrv1652305152107572D          

 55 57  0  0  0  0            999 V2000
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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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 55 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015058

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCC(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/C36H51N5O12/c1-4-28(22(2)32(46)37-25-15-10-13-21-41(51)35(25)48)53-36(49)26(16-11-12-20-40(50)29(43)18-6-5-7-19-30(44)45)38-33(47)31-23(3)52-34(39-31)24-14-8-9-17-27(24)42/h6,8-9,14,17-18,22-23,25-26,28,31,42,50-51H,4-5,7,10-13,15-16,19-21H2,1-3H3,(H,37,46)(H,38,47)(H,44,45)/b18-6-

> <INCHI_KEY>
DFMPEYMVNJZUPH-FXBPXSCXSA-N

> <FORMULA>
C36H51N5O12

> <MOLECULAR_WEIGHT>
745.827

> <EXACT_MASS>
745.353422102

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.6941914725843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-6-{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}hex-5-enoic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
4.761793202962464

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.212098199073299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1554259847046002

> <JCHEM_PKA_STRONGEST_BASIC>
1.4928043048699495

> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999995

> <JCHEM_REFRACTIVITY>
190.46230000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-6-{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}hex-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb592c7f90>
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PDB for #<Metabolite:0x00007fdb592c7f90>
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     -10.091  17.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.091  16.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.425  18.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.357  24.878   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.730  26.284   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.594  10.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.089  16.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.423  15.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.117  10.893   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.451  23.632   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.465  11.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.755  15.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.199  26.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.757  15.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.758  17.867   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.756  16.327   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.887  12.227   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.913  16.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.001  21.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.920  23.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.580  13.247   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.578  16.327   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.293  25.200   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.579  15.557   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.424  16.327   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.092  18.637   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.755  20.177   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.247  15.557   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.755  18.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.015  22.547   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.853  14.114   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.912  15.557   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.247  14.017   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.578  17.867   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.491  21.082   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      -6.090  15.557   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      11.324  13.661   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      -1.238  25.361   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.424  17.867   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -15.426  17.867   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -14.092  20.177   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.580  16.327   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.089  17.867   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.623  15.637   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.912  14.017   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.090  14.017   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.372  14.789   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.525  22.547   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.246  16.327   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0     -11.425  15.557   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.757  14.017   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    1   28                                                       
CONECT    5    6    7                                                       
CONECT    6    5   18   54                                                  
CONECT    7    5   19                                                       
CONECT    8    9   14                                                       
CONECT    9    8   17                                                       
CONECT   10   13   15                                                       
CONECT   11   12   16                                                       
CONECT   12   11   20                                                       
CONECT   13   10   21                                                       
CONECT   14    8   24                                                       
CONECT   15   10   25                                                       
CONECT   16   11   26                                                       
CONECT   17    9   27                                                       
CONECT   18    6   29   55                                                  
CONECT   19    7   30                                                       
CONECT   20   12   40                                                       
CONECT   21   13   41                                                       
CONECT   22    2   28   32                                                  
CONECT   23    3   31   52                                                  
CONECT   24   14   27   34                                                  
CONECT   25   15   35   37                                                  
CONECT   26   16   36   38                                                  
CONECT   27   17   24   42                                                  
CONECT   28    4   22   53                                                  
CONECT   29   18   40   43                                                  
CONECT   30   19   44   45                                                  
CONECT   31   23   33   39                                                  
CONECT   32   22   37   46                                                  
CONECT   33   31   38   47                                                  
CONECT   34   24   39   52                                                  
CONECT   35   25   41   48                                                  
CONECT   36   26   49   53                                                  
CONECT   37   25   32                                                       
CONECT   38   26   33                                                       
CONECT   39   31   34                                                       
CONECT   40   20   29   50                                                  
CONECT   41   21   35   51                                                  
CONECT   42   27                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   30                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50   40                                                            
CONECT   51   41                                                            
CONECT   52   23   34                                                       
CONECT   53   28   36                                                       
CONECT   54    6                                                            
CONECT   55   18                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

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3D PDB for #<Metabolite:0x00007fdb592c7f90>
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SMILES for #<Metabolite:0x00007fdb592c7f90>
[H]\C(CCCC(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:0x00007fdb592c7f90>
InChI=1S/C36H51N5O12/c1-4-28(22(2)32(46)37-25-15-10-13-21-41(51)35(25)48)53-36(49)26(16-11-12-20-40(50)29(43)18-6-5-7-19-30(44)45)38-33(47)31-23(3)52-34(39-31)24-14-8-9-17-27(24)42/h6,8-9,14,17-18,22-23,25-26,28,31,42,50-51H,4-5,7,10-13,15-16,19-21H2,1-3H3,(H,37,46)(H,38,47)(H,44,45)/b18-6-
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SynonymsNot Available
Molecular FormulaC36H51N5O12
Average Mass745.827
Monoisotopic Mass745.353422102
IUPAC Name(5Z)-6-{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}hex-5-enoic acid
Traditional Name(5Z)-6-{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}hex-5-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC(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/C36H51N5O12/c1-4-28(22(2)32(46)37-25-15-10-13-21-41(51)35(25)48)53-36(49)26(16-11-12-20-40(50)29(43)18-6-5-7-19-30(44)45)38-33(47)31-23(3)52-34(39-31)24-14-8-9-17-27(24)42/h6,8-9,14,17-18,22-23,25-26,28,31,42,50-51H,4-5,7,10-13,15-16,19-21H2,1-3H3,(H,37,46)(H,38,47)(H,44,45)/b18-6-
InChI KeyDFMPEYMVNJZUPH-FXBPXSCXSA-N