Showing metabocard for Mycobactin T (MMDBc0024676)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 14:28:58 UTC
Update Date2022-08-31 06:49:53 UTC
Metabolite IDMMDBc0024676
Metabolite Identification
Common NameMycobactin T
Description(3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another (3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidic acid is a moderately basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece000e0e0>


  Mrv1652305152116282D          

 65 67  0  0  1  0            999 V2000
    6.0648   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0700   23.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6371   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4382   18.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007fece000e0e0>

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3D SDF for #<Metabolite:0x00007fece000e0e0>

  Mrv1652305152116282D          

 65 67  0  0  1  0            999 V2000
    6.0648   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0700   23.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0024676

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CC(O)=N[C@@]1([H])CCCCN(O)C1=O)OC(=O)[C@]([H])(CCCCN(O)C(=O)CCCCCCCCCCCCCCCCCCC)N=C(O)[C@@]1([H])COC(=N1)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39-/m1/s1

> <INCHI_KEY>
FLJNVPAGIYBTDU-VBCJCOOLSA-N

> <FORMULA>
C46H75N5O10

> <MOLECULAR_WEIGHT>
858.131

> <EXACT_MASS>
857.551393635

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.97673383134926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidic acid

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
10.361529006714068

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.155946446705151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1323304122751727

> <JCHEM_PKA_STRONGEST_BASIC>
1.503935637577535

> <JCHEM_POLAR_SURFACE_AREA>
214.37999999999997

> <JCHEM_REFRACTIVITY>
233.9993000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fece000e0e0>
Download
PDB for #<Metabolite:0x00007fece000e0e0>
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      11.321  43.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.664  44.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.655  42.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.988  43.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.322  42.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.656  43.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.989  42.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.323  43.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.657  42.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.990  43.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.324  42.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.658  43.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.991  42.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.325  43.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.659  42.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.992  43.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.326  42.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.660  43.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.993  42.234   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.885  33.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.511  32.277   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.743  42.591   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.996  42.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.662  43.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      57.305  44.024   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.790  34.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      55.271  42.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.329  43.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.043  32.116   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.327  43.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.328  42.234   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      56.535  45.358   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.998  42.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.242  37.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.664  43.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.321  34.769   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.999  43.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.663  42.234   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.997  38.384   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.948  33.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      51.331  43.004   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.661  42.234   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.997  39.924   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.227  36.015   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      53.884  44.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.997  43.004   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      52.665  42.234   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      44.663  40.694   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      44.751  37.479   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      37.995  43.004   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      55.012  45.588   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      46.479  33.201   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      51.331  44.544   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      36.661  40.694   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      47.330  40.694   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      52.450  45.103   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      45.997  44.544   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      37.995  44.544   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      54.559  47.059   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      46.767  36.015   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      47.330  42.234   0.000  0.00  0.00           O+0
HETATM   62  H   UNK     0      49.998  43.774   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      52.637  43.724   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      44.663  43.774   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      44.624  39.084   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   35                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   30                                                       
CONECT   20   21   26                                                       
CONECT   21   20   29                                                       
CONECT   22   25   27                                                       
CONECT   23   24   28                                                       
CONECT   24   23   31                                                       
CONECT   25   22   32                                                       
CONECT   26   20   36                                                       
CONECT   27   22   37                                                       
CONECT   28   23   38                                                       
CONECT   29   21   40                                                       
CONECT   30   19   42                                                       
CONECT   31   24   50                                                       
CONECT   32   25   51                                                       
CONECT   33   35   41                                                       
CONECT   34   39   60                                                       
CONECT   35    2   33   61   62                                             
CONECT   36   26   40   44                                                  
CONECT   37   27   45   47   63                                             
CONECT   38   28   46   48   64                                             
CONECT   39   34   43   49   65                                             
CONECT   40   29   36   52                                                  
CONECT   41   33   47   53                                                  
CONECT   42   30   50   54                                                  
CONECT   43   39   48   55                                                  
CONECT   44   36   49   60                                                  
CONECT   45   37   51   56                                                  
CONECT   46   38   57   61                                                  
CONECT   47   37   41                                                       
CONECT   48   38   43                                                       
CONECT   49   39   44                                                       
CONECT   50   31   42   58                                                  
CONECT   51   32   45   59                                                  
CONECT   52   40                                                            
CONECT   53   41                                                            
CONECT   54   42                                                            
CONECT   55   43                                                            
CONECT   56   45                                                            
CONECT   57   46                                                            
CONECT   58   50                                                            
CONECT   59   51                                                            
CONECT   60   34   44                                                       
CONECT   61   35   46                                                       
CONECT   62   35                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   39                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

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3D PDB for #<Metabolite:0x00007fece000e0e0>
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SMILES for #<Metabolite:0x00007fece000e0e0>
[H][C@@](C)(CC(O)=N[C@@]1([H])CCCCN(O)C1=O)OC(=O)[C@]([H])(CCCCN(O)C(=O)CCCCCCCCCCCCCCCCCCC)N=C(O)[C@@]1([H])COC(=N1)C1=CC=CC=C1O
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INCHI for #<Metabolite:0x00007fece000e0e0>
InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39-/m1/s1
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Synonyms
ValueSource
(3R)-N-[(3S)-1-Hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidateGenerator
Molecular FormulaC46H75N5O10
Average Mass858.131
Monoisotopic Mass857.551393635
IUPAC Name(3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidic acid
Traditional Name(3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CC(O)=N[C@@]1([H])CCCCN(O)C1=O)OC(=O)[C@]([H])(CCCCN(O)C(=O)CCCCCCCCCCCCCCCCCCC)N=C(O)[C@@]1([H])COC(=N1)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39-/m1/s1
InChI KeyFLJNVPAGIYBTDU-VBCJCOOLSA-N