Showing metabocard for Carboxymycobactin (MMDBc0014440)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 05:27:44 UTC
Update Date2022-08-31 06:37:42 UTC
Metabolite IDMMDBc0014440
Metabolite Identification
Common NameCarboxymycobactin
DescriptionCarboxymycobactin 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. Carboxymycobactin is a moderately basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed14334c90>


  Mrv1652305152107272D          

 59 61  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
   -4.6915   10.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    9.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060   11.2216    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
   -6.1204   10.8091    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   11.2216    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   10.8091    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
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    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
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    5.2783    7.5613    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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  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
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 57 40  1  0  0  0  0
 58 10  1  0  0  0  0
 59 22  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fed14334c90>

Download
3D SDF for #<Metabolite:0x00007fed14334c90>

  Mrv1652305152107272D          

 59 61  0  0  0  0            999 V2000
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  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 26  2  1  0  0  0  0
 27  3  1  0  0  0  0
 28 18  2  0  0  0  0
 29 19  1  0  0  0  0
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 31 28  1  0  0  0  0
 32  4  1  0  0  0  0
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 58 10  1  0  0  0  0
 59 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014440

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC(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/C40H59N5O12/c1-4-32(26(2)36(50)41-29-19-14-17-25-45(55)39(29)52)57-40(53)30(42-37(51)35-27(3)56-38(43-35)28-18-12-13-21-31(28)46)20-15-16-24-44(54)33(47)22-10-8-6-5-7-9-11-23-34(48)49/h10,12-13,18,21-22,26-27,29-30,32,35,46,54-55H,4-9,11,14-17,19-20,23-25H2,1-3H3,(H,41,50)(H,42,51)(H,48,49)/b22-10-

> <INCHI_KEY>
GBGPUWKHRHOTOT-YVNNLAQVSA-N

> <FORMULA>
C40H59N5O12

> <MOLECULAR_WEIGHT>
801.935

> <EXACT_MASS>
801.41602236

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.54317391582333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-10-{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}dec-9-enoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
6.5421530058253925

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.7344008123247745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1857557703641306

> <JCHEM_PKA_STRONGEST_BASIC>
1.4933681578378388

> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999995

> <JCHEM_REFRACTIVITY>
208.8663000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-10-{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}dec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fed14334c90>
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PDB for #<Metabolite:0x00007fed14334c90>
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      -8.757  20.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.757  18.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.091  20.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.091  17.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.425  20.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.091  16.327   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.758  20.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.357  24.878   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.730  26.284   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.594  10.664   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.089  16.327   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.423  15.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.117  10.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.451  23.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.465  11.711   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.755  15.557   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.199  26.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.757  15.557   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.092  20.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.756  16.327   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.887  12.227   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.913  16.327   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.001  21.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.920  23.793   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.580  13.247   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.578  16.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.293  25.200   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.579  15.557   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.424  16.327   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.426  20.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.755  20.177   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.247  15.557   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.755  18.637   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.015  22.547   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.853  14.114   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.912  15.557   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       7.247  14.017   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       0.578  17.867   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       0.491  21.082   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -6.090  15.557   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      11.324  13.661   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      -1.238  25.361   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -7.424  17.867   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -16.760  20.177   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -15.426  22.487   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.580  16.327   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.089  17.867   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.623  15.637   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.912  14.017   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.090  14.017   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.372  14.789   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.525  22.547   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.246  16.327   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0     -11.425  15.557   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.757  14.017   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4    1   32                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   22   58                                                  
CONECT   11    9   23                                                       
CONECT   12   13   18                                                       
CONECT   13   12   21                                                       
CONECT   14   17   19                                                       
CONECT   15   16   20                                                       
CONECT   16   15   24                                                       
CONECT   17   14   25                                                       
CONECT   18   12   28                                                       
CONECT   19   14   29                                                       
CONECT   20   15   30                                                       
CONECT   21   13   31                                                       
CONECT   22   10   33   59                                                  
CONECT   23   11   34                                                       
CONECT   24   16   44                                                       
CONECT   25   17   45                                                       
CONECT   26    2   32   36                                                  
CONECT   27    3   35   56                                                  
CONECT   28   18   31   38                                                  
CONECT   29   19   39   41                                                  
CONECT   30   20   40   42                                                  
CONECT   31   21   28   46                                                  
CONECT   32    4   26   57                                                  
CONECT   33   22   44   47                                                  
CONECT   34   23   48   49                                                  
CONECT   35   27   37   43                                                  
CONECT   36   26   41   50                                                  
CONECT   37   35   42   51                                                  
CONECT   38   28   43   56                                                  
CONECT   39   29   45   52                                                  
CONECT   40   30   53   57                                                  
CONECT   41   29   36                                                       
CONECT   42   30   37                                                       
CONECT   43   35   38                                                       
CONECT   44   24   33   54                                                  
CONECT   45   25   39   55                                                  
CONECT   46   31                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   34                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54   44                                                            
CONECT   55   45                                                            
CONECT   56   27   38                                                       
CONECT   57   32   40                                                       
CONECT   58   10                                                            
CONECT   59   22                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

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3D PDB for #<Metabolite:0x00007fed14334c90>
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SMILES for #<Metabolite:0x00007fed14334c90>
[H]\C(CCCCCCCC(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:0x00007fed14334c90>
InChI=1S/C40H59N5O12/c1-4-32(26(2)36(50)41-29-19-14-17-25-45(55)39(29)52)57-40(53)30(42-37(51)35-27(3)56-38(43-35)28-18-12-13-21-31(28)46)20-15-16-24-44(54)33(47)22-10-8-6-5-7-9-11-23-34(48)49/h10,12-13,18,21-22,26-27,29-30,32,35,46,54-55H,4-9,11,14-17,19-20,23-25H2,1-3H3,(H,41,50)(H,42,51)(H,48,49)/b22-10-
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SynonymsNot Available
Molecular FormulaC40H59N5O12
Average Mass801.935
Monoisotopic Mass801.41602236
IUPAC Name(9Z)-10-{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}dec-9-enoic acid
Traditional Name(9Z)-10-{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}dec-9-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC(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/C40H59N5O12/c1-4-32(26(2)36(50)41-29-19-14-17-25-45(55)39(29)52)57-40(53)30(42-37(51)35-27(3)56-38(43-35)28-18-12-13-21-31(28)46)20-15-16-24-44(54)33(47)22-10-8-6-5-7-9-11-23-34(48)49/h10,12-13,18,21-22,26-27,29-30,32,35,46,54-55H,4-9,11,14-17,19-20,23-25H2,1-3H3,(H,41,50)(H,42,51)(H,48,49)/b22-10-
InChI KeyGBGPUWKHRHOTOT-YVNNLAQVSA-N