Showing metabocard for Carboxymycobactin-6 (MMDBc0016875)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 07:24:17 UTC
Update Date2022-08-31 06:41:38 UTC
Metabolite IDMMDBc0016875
Metabolite Identification
Common NameCarboxymycobactin-6
DescriptionCarboxymycobactin-6 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-6.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb07593d98>


  Mrv1652305152109242D          

 60 62  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   10.8091    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
   -6.1204    9.9841    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
   -5.4060    9.5716    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
   -5.4060    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
    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
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   -8.2638   13.6966    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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  9  7  1  0  0  0  0
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 59 11  1  0  0  0  0
 60 23  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb07593d98>

Download
3D SDF for #<Metabolite:0x00007fdb07593d98>

  Mrv1652305152109242D          

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M  END
> <DATABASE_ID>
MMDBc0016875

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCC(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/C41H61N5O12/c1-4-33(27(2)37(51)42-30-20-15-18-26-46(56)40(30)53)58-41(54)31(43-38(52)36-28(3)57-39(44-36)29-19-13-14-22-32(29)47)21-16-17-25-45(55)34(48)23-11-9-7-5-6-8-10-12-24-35(49)50/h11,13-14,19,22-23,27-28,30-31,33,36,47,55-56H,4-10,12,15-18,20-21,24-26H2,1-3H3,(H,42,51)(H,43,52)(H,49,50)/b23-11-

> <INCHI_KEY>
BYSSOXZYTLAFLQ-KSEXSDGBSA-N

> <FORMULA>
C41H61N5O12

> <MOLECULAR_WEIGHT>
815.962

> <EXACT_MASS>
815.431672424

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
88.65573133467906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10Z)-11-{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}undec-10-enoic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
6.986754212513882

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.751669859194688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1862458563384783

> <JCHEM_PKA_STRONGEST_BASIC>
1.4933769436992705

> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999995

> <JCHEM_REFRACTIVITY>
213.4673000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-11-{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}undec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb07593d98>
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PDB for #<Metabolite:0x00007fdb07593d98>
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  20.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.758  20.947   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     -12.758  22.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.091  17.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.092  23.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.091  16.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.092  24.797   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.357  24.878   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.730  26.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.594  10.664   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.089  16.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.423  15.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.117  10.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.451  23.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.465  11.711   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.755  15.557   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.199  26.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.757  15.557   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.426  25.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.756  16.327   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.887  12.227   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.913  16.327   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.001  21.082   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.920  23.793   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.580  13.247   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.578  16.327   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.293  25.200   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.579  15.557   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.424  16.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.426  27.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.755  20.177   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.247  15.557   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.755  18.637   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.015  22.547   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.853  14.114   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.912  15.557   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       7.247  14.017   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       0.578  17.867   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       0.491  21.082   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -6.090  15.557   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      11.324  13.661   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      -1.238  25.361   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.424  17.867   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -16.760  27.877   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.092  27.877   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.580  16.327   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.089  17.867   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.623  15.637   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.912  14.017   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.090  14.017   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.372  14.789   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.525  22.547   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.246  16.327   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0     -11.425  15.557   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.757  14.017   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4    1   33                                                       
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   23   59                                                  
CONECT   12   10   24                                                       
CONECT   13   14   19                                                       
CONECT   14   13   22                                                       
CONECT   15   18   20                                                       
CONECT   16   17   21                                                       
CONECT   17   16   25                                                       
CONECT   18   15   26                                                       
CONECT   19   13   29                                                       
CONECT   20   15   30                                                       
CONECT   21   16   31                                                       
CONECT   22   14   32                                                       
CONECT   23   11   34   60                                                  
CONECT   24   12   35                                                       
CONECT   25   17   45                                                       
CONECT   26   18   46                                                       
CONECT   27    2   33   37                                                  
CONECT   28    3   36   57                                                  
CONECT   29   19   32   39                                                  
CONECT   30   20   40   42                                                  
CONECT   31   21   41   43                                                  
CONECT   32   22   29   47                                                  
CONECT   33    4   27   58                                                  
CONECT   34   23   45   48                                                  
CONECT   35   24   49   50                                                  
CONECT   36   28   38   44                                                  
CONECT   37   27   42   51                                                  
CONECT   38   36   43   52                                                  
CONECT   39   29   44   57                                                  
CONECT   40   30   46   53                                                  
CONECT   41   31   54   58                                                  
CONECT   42   30   37                                                       
CONECT   43   31   38                                                       
CONECT   44   36   39                                                       
CONECT   45   25   34   55                                                  
CONECT   46   26   40   56                                                  
CONECT   47   32                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   35                                                            
CONECT   51   37                                                            
CONECT   52   38                                                            
CONECT   53   40                                                            
CONECT   54   41                                                            
CONECT   55   45                                                            
CONECT   56   46                                                            
CONECT   57   28   39                                                       
CONECT   58   33   41                                                       
CONECT   59   11                                                            
CONECT   60   23                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

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3D PDB for #<Metabolite:0x00007fdb07593d98>
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SMILES for #<Metabolite:0x00007fdb07593d98>
[H]\C(CCCCCCCCC(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:0x00007fdb07593d98>
InChI=1S/C41H61N5O12/c1-4-33(27(2)37(51)42-30-20-15-18-26-46(56)40(30)53)58-41(54)31(43-38(52)36-28(3)57-39(44-36)29-19-13-14-22-32(29)47)21-16-17-25-45(55)34(48)23-11-9-7-5-6-8-10-12-24-35(49)50/h11,13-14,19,22-23,27-28,30-31,33,36,47,55-56H,4-10,12,15-18,20-21,24-26H2,1-3H3,(H,42,51)(H,43,52)(H,49,50)/b23-11-
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SynonymsNot Available
Molecular FormulaC41H61N5O12
Average Mass815.962
Monoisotopic Mass815.431672424
IUPAC Name(10Z)-11-{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}undec-10-enoic acid
Traditional Name(10Z)-11-{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}undec-10-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCC(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/C41H61N5O12/c1-4-33(27(2)37(51)42-30-20-15-18-26-46(56)40(30)53)58-41(54)31(43-38(52)36-28(3)57-39(44-36)29-19-13-14-22-32(29)47)21-16-17-25-45(55)34(48)23-11-9-7-5-6-8-10-12-24-35(49)50/h11,13-14,19,22-23,27-28,30-31,33,36,47,55-56H,4-10,12,15-18,20-21,24-26H2,1-3H3,(H,42,51)(H,43,52)(H,49,50)/b23-11-
InChI KeyBYSSOXZYTLAFLQ-KSEXSDGBSA-N