Showing metabocard for Carboxymycobactin-7 (MMDBc0004122)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:15:13 UTC
Update Date2022-08-31 06:21:51 UTC
Metabolite IDMMDBc0004122
Metabolite Identification
Common NameCarboxymycobactin-7
DescriptionCarboxymycobactin-7 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-7.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000556b691c4290>


  Mrv1652305152100152D          

 61 63  0  0  0  0            999 V2000
    0.4350    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2146    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1132    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5164    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1401    6.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    5.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9196    6.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5432    7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   12.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    4.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 12  1  0  0  0  0
 61 24  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000556b691c4290>

Download
3D SDF for #<Metabolite:0x0000556b691c4290>

  Mrv1652305152100152D          

 61 63  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0004122

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCC(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/C42H63N5O12/c1-4-34(28(2)38(52)43-31-21-16-19-27-47(57)41(31)54)59-42(55)32(44-39(53)37-29(3)58-40(45-37)30-20-14-15-23-33(30)48)22-17-18-26-46(56)35(49)24-12-10-8-6-5-7-9-11-13-25-36(50)51/h12,14-15,20,23-24,28-29,31-32,34,37,48,56-57H,4-11,13,16-19,21-22,25-27H2,1-3H3,(H,43,52)(H,44,53)(H,50,51)/b24-12-

> <INCHI_KEY>
QEZDNMHEGBSHQS-MSXFZWOLSA-N

> <FORMULA>
C42H63N5O12

> <MOLECULAR_WEIGHT>
829.989

> <EXACT_MASS>
829.447322489

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
91.42613238212903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z)-12-{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}dodec-11-enoic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
7.431251680976686

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.714788658677312

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1851743183985715

> <JCHEM_PKA_STRONGEST_BASIC>
1.493357720942981

> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999995

> <JCHEM_REFRACTIVITY>
218.0683000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11Z)-12-{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}dodec-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000556b691c4290>
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PDB for #<Metabolite:0x0000556b691c4290>
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       0.812  11.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.304  15.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.388  19.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.267  11.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.575  12.266   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.411  11.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.031  11.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.956  11.762   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.195  12.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.792  10.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.650  12.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.337  11.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.814  13.274   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.119  22.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.770  24.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.558   7.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.844  15.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.300  14.786   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.097   7.459   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.995  21.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.647   8.763   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.680  14.282   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.296  24.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.046  12.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -19.269  12.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.464  15.794   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.105   8.623   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.013  13.778   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.860  19.943   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.521  22.053   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.051  10.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.225  14.786   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.172  23.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.558  13.274   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.210  13.778   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -20.433  13.778   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.807  18.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.178  12.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.098  17.307   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.603  21.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.464  10.861   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.061  13.778   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       4.886  11.258   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -0.934  16.299   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -0.413  19.472   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -7.919  15.290   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       8.823  10.137   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      -1.302  24.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.665  13.274   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -21.889  13.274   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -20.142  15.290   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.633  13.274   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.553  16.803   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.526  12.400   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.352  12.266   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.083  16.299   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.065  11.048   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.116  21.292   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.394  14.282   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      -6.173  10.250   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.591  13.274   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4    1   34                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   24   60                                                  
CONECT   13   11   25                                                       
CONECT   14   15   20                                                       
CONECT   15   14   23                                                       
CONECT   16   19   21                                                       
CONECT   17   18   22                                                       
CONECT   18   17   26                                                       
CONECT   19   16   27                                                       
CONECT   20   14   30                                                       
CONECT   21   16   31                                                       
CONECT   22   17   32                                                       
CONECT   23   15   33                                                       
CONECT   24   12   35   61                                                  
CONECT   25   13   36                                                       
CONECT   26   18   46                                                       
CONECT   27   19   47                                                       
CONECT   28    2   34   38                                                  
CONECT   29    3   37   58                                                  
CONECT   30   20   33   40                                                  
CONECT   31   21   41   43                                                  
CONECT   32   22   42   44                                                  
CONECT   33   23   30   48                                                  
CONECT   34    4   28   59                                                  
CONECT   35   24   46   49                                                  
CONECT   36   25   50   51                                                  
CONECT   37   29   39   45                                                  
CONECT   38   28   43   52                                                  
CONECT   39   37   44   53                                                  
CONECT   40   30   45   58                                                  
CONECT   41   31   47   54                                                  
CONECT   42   32   55   59                                                  
CONECT   43   31   38                                                       
CONECT   44   32   39                                                       
CONECT   45   37   40                                                       
CONECT   46   26   35   56                                                  
CONECT   47   27   41   57                                                  
CONECT   48   33                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   36                                                            
CONECT   52   38                                                            
CONECT   53   39                                                            
CONECT   54   41                                                            
CONECT   55   42                                                            
CONECT   56   46                                                            
CONECT   57   47                                                            
CONECT   58   29   40                                                       
CONECT   59   34   42                                                       
CONECT   60   12                                                            
CONECT   61   24                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

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3D PDB for #<Metabolite:0x0000556b691c4290>
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SMILES for #<Metabolite:0x0000556b691c4290>
[H]\C(CCCCCCCCCC(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:0x0000556b691c4290>
InChI=1S/C42H63N5O12/c1-4-34(28(2)38(52)43-31-21-16-19-27-47(57)41(31)54)59-42(55)32(44-39(53)37-29(3)58-40(45-37)30-20-14-15-23-33(30)48)22-17-18-26-46(56)35(49)24-12-10-8-6-5-7-9-11-13-25-36(50)51/h12,14-15,20,23-24,28-29,31-32,34,37,48,56-57H,4-11,13,16-19,21-22,25-27H2,1-3H3,(H,43,52)(H,44,53)(H,50,51)/b24-12-
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SynonymsNot Available
Molecular FormulaC42H63N5O12
Average Mass829.989
Monoisotopic Mass829.447322489
IUPAC Name(11Z)-12-{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}dodec-11-enoic acid
Traditional Name(11Z)-12-{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}dodec-11-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCC(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/C42H63N5O12/c1-4-34(28(2)38(52)43-31-21-16-19-27-47(57)41(31)54)59-42(55)32(44-39(53)37-29(3)58-40(45-37)30-20-14-15-23-33(30)48)22-17-18-26-46(56)35(49)24-12-10-8-6-5-7-9-11-13-25-36(50)51/h12,14-15,20,23-24,28-29,31-32,34,37,48,56-57H,4-11,13,16-19,21-22,25-27H2,1-3H3,(H,43,52)(H,44,53)(H,50,51)/b24-12-
InChI KeyQEZDNMHEGBSHQS-MSXFZWOLSA-N