Showing metabocard for alpha,alpha'-trehalose 6-mycolic acid (MMDBc0055720)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:03:23 UTC
Update Date2022-08-12 20:09:27 UTC
Metabolite IDMMDBc0055720
Metabolite Identification
Common Namealpha,alpha'-trehalose 6-mycolic acid
Descriptionalpha,alpha'-Trehalose 6-mycolate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on alpha,alpha'-Trehalose 6-mycolate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb183b5e48>


  Mrv1652306172222032D          

 71 72  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb183b5e48>

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3D SDF for #<Metabolite:0x00007fdb183b5e48>

  Mrv1652306172222032D          

 71 72  0  0  1  0            999 V2000
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 54 42  1  0  0  0  0
 55 34  1  0  0  0  0
 55 43  1  0  0  0  0
 56 35  1  0  0  0  0
 56 44  1  0  0  0  0
 43 57  1  6  0  0  0
 44 57  1  6  0  0  0
 58 13  1  0  0  0  0
 59 15  1  0  0  0  0
 60 32  1  0  0  0  0
 61 33  1  0  0  0  0
 34 62  1  6  0  0  0
 35 63  1  6  0  0  0
 36 64  1  1  0  0  0
 37 65  1  1  0  0  0
 38 66  1  6  0  0  0
 39 67  1  6  0  0  0
 40 68  1  1  0  0  0
 41 69  1  1  0  0  0
 43 70  1  1  0  0  0
 44 71  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055720

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC([H])(O)C([H])(CCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1

> <INCHI_KEY>
DIYJLQPZULMTGY-HNBCZZSGSA-N

> <FORMULA>
C44H82O13

> <MOLECULAR_WEIGHT>
819.127

> <EXACT_MASS>
818.5755427

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
96.10046314146521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (11E)-3-hydroxy-2-tetradecyloctadec-11-enoate

> <JCHEM_LOGP>
7.8364625683333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427745194382553

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90598663110692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9318225109886553

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
218.14970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
α,α'-trehalose 6-mycolate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb183b5e48>
Download
PDB for #<Metabolite:0x00007fdb183b5e48>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       4.128 -26.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.019 -17.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.632 -25.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.515 -16.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.623 -24.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.128 -22.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.499 -14.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.119 -21.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.987 -14.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.623 -19.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.483 -12.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.615 -18.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.970 -12.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.119 -17.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.466 -11.222   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.111 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.954 -10.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.615 -14.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.450  -9.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.607 -13.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.938  -9.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.111 -12.096   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.434  -7.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.103 -10.931   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.921  -7.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.607  -9.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.417  -5.984   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.599  -8.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.193  -3.365   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.119  -5.111   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.095  -5.693   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.103  -6.857   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.185  -2.200   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.632  -4.820   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.689  -0.745   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.640  -5.984   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.681   0.419   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.152  -5.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.168   0.128   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.656  -4.238   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.599  -4.238   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.664  -1.327   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.648  -3.074   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.689  -4.820   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.615  -6.566   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.201  -0.454   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.136  -7.439   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.185   1.874   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.160  -6.857   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.160   1.292   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.168  -3.947   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.409  -3.074   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.111  -3.947   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.672  -2.491   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.136  -3.365   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.152  -1.618   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0       1.103 -19.080   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.632 -17.043   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.409  -7.148   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.607  -5.402   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.697  -1.909   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.128  -6.275   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.193   0.710   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.648  -7.148   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.177  -1.036   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.144  -4.529   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.672   1.583   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.664  -5.402   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.656  -0.163   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.160  -2.782   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   58                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   59                                                  
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   32                                                       
CONECT   29   27   33                                                       
CONECT   30   34   45                                                       
CONECT   31   35   54                                                       
CONECT   32   28   33   42   60                                             
CONECT   33   29   32   46   61                                             
CONECT   34   30   36   55   62                                             
CONECT   35   31   37   56   63                                             
CONECT   36   34   38   47   64                                             
CONECT   37   35   39   48   65                                             
CONECT   38   36   40   49   66                                             
CONECT   39   37   41   50   67                                             
CONECT   40   38   43   51   68                                             
CONECT   41   39   44   52   69                                             
CONECT   42   32   53   54                                                  
CONECT   43   40   55   57   70                                             
CONECT   44   41   56   57   71                                             
CONECT   45   30                                                            
CONECT   46   33                                                            
CONECT   47   36                                                            
CONECT   48   37                                                            
CONECT   49   38                                                            
CONECT   50   39                                                            
CONECT   51   40                                                            
CONECT   52   41                                                            
CONECT   53   42                                                            
CONECT   54   31   42                                                       
CONECT   55   34   43                                                       
CONECT   56   35   44                                                       
CONECT   57   43   44                                                       
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

Download
3D PDB for #<Metabolite:0x00007fdb183b5e48>
Download
SMILES for #<Metabolite:0x00007fdb183b5e48>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC([H])(O)C([H])(CCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Download
INCHI for #<Metabolite:0x00007fdb183b5e48>
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1
Download
Synonyms
ValueSource
a,Alpha'-trehalose 6-mycolateGenerator
a,Alpha'-trehalose 6-mycolic acidGenerator
alpha,Alpha'-trehalose 6-mycolic acidGenerator
Α,alpha'-trehalose 6-mycolateGenerator
Α,alpha'-trehalose 6-mycolic acidGenerator
Molecular FormulaC44H82O13
Average Mass819.127
Monoisotopic Mass818.5755427
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (11E)-3-hydroxy-2-tetradecyloctadec-11-enoate
Traditional Nameα,α'-trehalose 6-mycolate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC)=C(\[H])CCCCCCCC([H])(O)C([H])(CCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1
InChI KeyDIYJLQPZULMTGY-HNBCZZSGSA-N