Showing metabocard for Carboxymycobactin-3 (MMDBc0003400)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:27:11 UTC
Update Date2022-08-31 06:20:51 UTC
Metabolite IDMMDBc0003400
Metabolite Identification
Common NameCarboxymycobactin-3
DescriptionCarboxymycobactin-3 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-3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb369eacf0>


  Mrv1652305142123272D          

 57 59  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
   -5.4060    9.5716    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
   -5.4060    8.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494    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
   -8.2638    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
   -8.9783    9.9841    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
   -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
    5.2783    7.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    8.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2628   11.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0666    7.3182    0.0000 N   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  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
  9  7  1  0  0  0  0
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 15 12  1  0  0  0  0
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 56  8  1  0  0  0  0
 57 20  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb369eacf0>

Download
3D SDF for #<Metabolite:0x00007fdb369eacf0>

  Mrv1652305142123272D          

 57 59  0  0  0  0            999 V2000
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   -8.9783   10.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
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 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 55 30  1  0  0  0  0
 55 38  1  0  0  0  0
 56  8  1  0  0  0  0
 57 20  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003400

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC(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/C38H55N5O12/c1-4-30(24(2)34(48)39-27-17-12-15-23-43(53)37(27)50)55-38(51)28(18-13-14-22-42(52)31(45)20-8-6-5-7-9-21-32(46)47)40-35(49)33-25(3)54-36(41-33)26-16-10-11-19-29(26)44/h8,10-11,16,19-20,24-25,27-28,30,33,44,52-53H,4-7,9,12-15,17-18,21-23H2,1-3H3,(H,39,48)(H,40,49)(H,46,47)/b20-8-

> <INCHI_KEY>
RVSSCFWFTZYLNF-ZBKNUEDVSA-N

> <FORMULA>
C38H55N5O12

> <MOLECULAR_WEIGHT>
773.881

> <EXACT_MASS>
773.384722231

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
82.8667084956922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-8-{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}oct-7-enoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
5.652096363992391

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.419163980371549

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.172128826485608

> <JCHEM_PKA_STRONGEST_BASIC>
1.4931197785216794

> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999995

> <JCHEM_REFRACTIVITY>
199.6643000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-8-{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}oct-7-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb369eacf0>
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PDB for #<Metabolite:0x00007fdb369eacf0>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-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     -10.091  17.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.758  17.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.091  16.327   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.092  18.637   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.357  24.878   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.730  26.284   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.594  10.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.089  16.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.423  15.557   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.117  10.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.451  23.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.465  11.711   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.755  15.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.199  26.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.757  15.557   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.426  17.867   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.756  16.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.887  12.227   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.913  16.327   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.001  21.082   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.920  23.793   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.580  13.247   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.578  16.327   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.293  25.200   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.579  15.557   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.424  16.327   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.760  18.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.755  20.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.247  15.557   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.755  18.637   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.015  22.547   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.853  14.114   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.912  15.557   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       7.247  14.017   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.578  17.867   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.491  21.082   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      -6.090  15.557   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      11.324  13.661   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      -1.238  25.361   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.424  17.867   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -18.093  17.867   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -16.760  20.177   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.580  16.327   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.089  17.867   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.623  15.637   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.912  14.017   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.090  14.017   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.372  14.789   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.525  22.547   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.246  16.327   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0     -11.425  15.557   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.757  14.017   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    1   30                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   20   56                                                  
CONECT    9    7   21                                                       
CONECT   10   11   16                                                       
CONECT   11   10   19                                                       
CONECT   12   15   17                                                       
CONECT   13   14   18                                                       
CONECT   14   13   22                                                       
CONECT   15   12   23                                                       
CONECT   16   10   26                                                       
CONECT   17   12   27                                                       
CONECT   18   13   28                                                       
CONECT   19   11   29                                                       
CONECT   20    8   31   57                                                  
CONECT   21    9   32                                                       
CONECT   22   14   42                                                       
CONECT   23   15   43                                                       
CONECT   24    2   30   34                                                  
CONECT   25    3   33   54                                                  
CONECT   26   16   29   36                                                  
CONECT   27   17   37   39                                                  
CONECT   28   18   38   40                                                  
CONECT   29   19   26   44                                                  
CONECT   30    4   24   55                                                  
CONECT   31   20   42   45                                                  
CONECT   32   21   46   47                                                  
CONECT   33   25   35   41                                                  
CONECT   34   24   39   48                                                  
CONECT   35   33   40   49                                                  
CONECT   36   26   41   54                                                  
CONECT   37   27   43   50                                                  
CONECT   38   28   51   55                                                  
CONECT   39   27   34                                                       
CONECT   40   28   35                                                       
CONECT   41   33   36                                                       
CONECT   42   22   31   52                                                  
CONECT   43   23   37   53                                                  
CONECT   44   29                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   32                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   37                                                            
CONECT   51   38                                                            
CONECT   52   42                                                            
CONECT   53   43                                                            
CONECT   54   25   36                                                       
CONECT   55   30   38                                                       
CONECT   56    8                                                            
CONECT   57   20                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

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3D PDB for #<Metabolite:0x00007fdb369eacf0>
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SMILES for #<Metabolite:0x00007fdb369eacf0>
[H]\C(CCCCCC(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:0x00007fdb369eacf0>
InChI=1S/C38H55N5O12/c1-4-30(24(2)34(48)39-27-17-12-15-23-43(53)37(27)50)55-38(51)28(18-13-14-22-42(52)31(45)20-8-6-5-7-9-21-32(46)47)40-35(49)33-25(3)54-36(41-33)26-16-10-11-19-29(26)44/h8,10-11,16,19-20,24-25,27-28,30,33,44,52-53H,4-7,9,12-15,17-18,21-23H2,1-3H3,(H,39,48)(H,40,49)(H,46,47)/b20-8-
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SynonymsNot Available
Molecular FormulaC38H55N5O12
Average Mass773.881
Monoisotopic Mass773.384722231
IUPAC Name(7Z)-8-{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}oct-7-enoic acid
Traditional Name(7Z)-8-{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}oct-7-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC(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/C38H55N5O12/c1-4-30(24(2)34(48)39-27-17-12-15-23-43(53)37(27)50)55-38(51)28(18-13-14-22-42(52)31(45)20-8-6-5-7-9-21-32(46)47)40-35(49)33-25(3)54-36(41-33)26-16-10-11-19-29(26)44/h8,10-11,16,19-20,24-25,27-28,30,33,44,52-53H,4-7,9,12-15,17-18,21-23H2,1-3H3,(H,39,48)(H,40,49)(H,46,47)/b20-8-
InChI KeyRVSSCFWFTZYLNF-ZBKNUEDVSA-N