MiMeDB: Showing metabocard for Mycobactin T (MMDBc0024676)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:28:58 UTC

Update Date

2022-08-31 06:49:53 UTC

MiMeDB ID

MMDBc0024676

Metabolite Identification

Common Name

Mycobactin T

Description

Structure

MOL SDF PDB SMILES InChI


  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
    8.9227   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0661   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4950   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9240   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6384   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3529   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0674   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7818   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4963   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2108   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4382   18.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7738   17.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3978   22.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4976   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7831   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6993   23.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9231   18.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6095   22.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2121   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5942   17.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9253   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0687   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2868   24.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7844   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3085   20.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0700   23.0381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7436   18.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9279   23.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9266   22.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6410   20.5631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0792   17.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4989   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6397   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6410   21.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2285   19.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8662   23.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6410   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2134   22.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9266   21.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9736   20.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3542   23.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   24.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8996   17.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4989   23.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6397   21.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3555   21.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0982   24.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6410   23.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3542   23.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2278   25.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0535   19.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3555   22.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7844   23.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.1985   23.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9266   23.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9059   20.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 35  2  1  6  0  0  0
 35 33  1  0  0  0  0
 36 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 34  1  0  0  0  0
 40 29  2  0  0  0  0
 40 36  1  0  0  0  0
 41 33  1  0  0  0  0
 42 30  1  0  0  0  0
 39 43  1  1  0  0  0
 44 36  1  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
 37 47  1  6  0  0  0
 47 41  2  0  0  0  0
 38 48  1  6  0  0  0
 48 43  2  0  0  0  0
 49 39  1  0  0  0  0
 49 44  2  0  0  0  0
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 51 45  1  0  0  0  0
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 41 53  1  4  0  0  0
 54 42  2  0  0  0  0
 43 55  1  4  0  0  0
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 58 50  1  0  0  0  0
 59 51  1  0  0  0  0
 60 34  1  0  0  0  0
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 61 35  1  0  0  0  0
 61 46  1  0  0  0  0
 35 62  1  1  0  0  0
 37 63  1  1  0  0  0
 38 64  1  6  0  0  0
 39 65  1  6  0  0  0
M  END


  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
    8.9227   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0661   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4950   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9240   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6384   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3529   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0674   23.0381    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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   22.4976   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6993   23.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9231   18.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6095   22.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2121   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5942   17.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9253   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0687   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7844   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0700   23.0381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   28.9279   23.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9266   22.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6410   20.5631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0792   17.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4989   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6397   22.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6410   21.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2285   19.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8662   23.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6410   23.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2134   22.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9266   21.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9736   20.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3542   23.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   24.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8996   17.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4989   23.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6397   21.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3555   21.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0982   24.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6410   23.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3555   22.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7844   23.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.1985   23.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9266   23.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9059   20.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 61 35  1  0  0  0  0
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 35 62  1  1  0  0  0
 37 63  1  1  0  0  0
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 39 65  1  6  0  0  0
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

$$$$

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

Synonyms

Not Available

Chemical Formula

C₄₆H₇₅N₅O₁₀

Average Molecular Weight

858.131

Monoisotopic Molecular Weight

857.551393635

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 Number

Not 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 Key

FLJNVPAGIYBTDU-VBCJCOOLSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	6.59	ALOGPS
logP	10.36	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.38 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	234 m³·mol⁻¹	ChemAxon
Polarizability	98.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Actinobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Mycobactin T (MMDBc0024676)

MOL for #<Metabolite:0x00007f092017dfd8>

3D MOL for #<Metabolite:0x00007f092017dfd8>

3D SDF for #<Metabolite:0x00007f092017dfd8>

3D-SDF for #<Metabolite:0x00007f092017dfd8>

PDB for #<Metabolite:0x00007f092017dfd8>

3D PDB for #<Metabolite:0x00007f092017dfd8>

SMILES for #<Metabolite:0x00007f092017dfd8>

INCHI for #<Metabolite:0x00007f092017dfd8>

Structure for #<Metabolite:0x00007f092017dfd8>

3D Structure for #<Metabolite:0x00007f092017dfd8>