Showing metabocard for alpha,alpha'-trehalose 6,6'-bismycolic acid (MMDBc0055721)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:03:24 UTC
Update Date2022-08-12 20:09:27 UTC
Metabolite IDMMDBc0055721
Metabolite Identification
Common Namealpha,alpha'-trehalose 6,6'-bismycolic acid
Descriptionalpha,alpha'-Trehalose 6,6'-bismycolate 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 6,6'-bismycolate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4caaa968>


  Mrv1652306172222032D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb4caaa968>

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3D SDF for #<Metabolite:0x00007fdb4caaa968>

  Mrv1652306172222032D          

109110  0  0  1  0            999 V2000
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   12.4110    9.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4936    9.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   15.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914    9.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   13.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854   10.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   15.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636    9.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   13.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8049   10.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   14.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    9.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   13.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215   12.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   13.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6094   14.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1162   10.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   12.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0019   12.5352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7402   11.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6741   13.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0681   10.8318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8545   13.3869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8876   10.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3628   12.7245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7568   13.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9688   11.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   11.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6906   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1011   15.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6080   11.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5267   14.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    9.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   12.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   14.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   12.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1493   11.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   12.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   11.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   11.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   18.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5418    5.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   18.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    7.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6245   10.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   15.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358   10.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   12.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   13.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3463   14.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   11.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   12.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   10.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   13.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   10.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   12.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
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  9  5  1  0  0  0  0
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 62 56  1  0  0  0  0
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 63 61  1  0  0  0  0
 64 58  1  0  0  0  0
 64 62  1  0  0  0  0
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 66 60  1  1  0  0  0
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 72 70  1  0  0  0  0
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 78 64  1  0  0  0  0
 67 79  1  6  0  0  0
 68 80  1  6  0  0  0
 69 81  1  6  0  0  0
 70 82  1  6  0  0  0
 71 83  1  6  0  0  0
 72 84  1  6  0  0  0
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 86 74  2  0  0  0  0
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 99 64  1  0  0  0  0
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 66101  1  6  0  0  0
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 68103  1  1  0  0  0
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 70105  1  6  0  0  0
 71106  1  1  0  0  0
 72107  1  1  0  0  0
 75108  1  1  0  0  0
 76109  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055721

> <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])(COC(=O)C([H])(CCCCCCCCCCCCCC)C([H])(O)CCCCCCC\C([H])=C(/[H])CCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1

> <INCHI_KEY>
VTTNQXWXPJHFRB-DJPNOUAQSA-N

> <FORMULA>
C76H142O15

> <MOLECULAR_WEIGHT>
1295.957

> <EXACT_MASS>
1295.034873872

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
233

> <JCHEM_AVERAGE_POLARIZABILITY>
164.90425138305483

> <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-({[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (11E)-3-hydroxy-2-tetradecyloctadec-11-enoate

> <JCHEM_LOGP>
20.37630000033333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427991267315114

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.906076804059444

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9318225109886553

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
367.96269999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb4caaa968>
Download
PDB for #<Metabolite:0x00007fdb4caaa968>
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     -13.549  34.528   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.406  15.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.385  18.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.220  12.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.019  34.351   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.488  14.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.855  18.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.749  12.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.101  35.588   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.958  14.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.937  19.689   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.571  35.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.040  13.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.407  19.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.197  13.683   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.653  36.648   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.510  13.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.489  20.749   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.115  14.920   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.124  36.471   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.592  12.093   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.959  20.573   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.645  14.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.512  35.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.063  12.270   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.041  21.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.563  15.980   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.430  33.821   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.451  13.683   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.512  21.633   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.093  15.803   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.818  32.408   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.921  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.594  22.869   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.011  17.040   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.288  32.232   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.309  15.273   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.064  22.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.540  16.863   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.676  30.818   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.779  15.450   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.146  23.929   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.458  18.100   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.146  30.642   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.167  16.863   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.616  23.752   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.988  17.923   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.534  29.229   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.637  17.040   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.698  24.989   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.906  19.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.004  29.052   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.025  18.453   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.832  24.812   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.436  18.983   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.392  27.639   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.496  18.630   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.421  24.282   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.600  23.222   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.749  26.049   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.354  20.219   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.138  27.462   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.884  20.043   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.033  22.869   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.070  23.399   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.115  21.633   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.458  24.812   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.727  20.219   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.928  24.989   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.257  20.043   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.011  23.752   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.279  25.872   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.742  21.633   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.175  21.279   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.622  22.339   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       2.055  28.699   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.802  21.279   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       3.585  21.809   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      13.376  26.049   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       4.809  18.983   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      10.317  26.402   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       7.869  18.630   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       8.481  23.929   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       4.197  27.109   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      17.660  22.869   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       3.891  24.459   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      15.212  21.809   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       7.563  22.693   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      12.152  22.163   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       9.705  21.103   0.000  0.00  0.00           O+0
HETATM   92  H   UNK     0      -4.982  34.881   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      27.145  11.034   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.959  33.998   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      28.369  14.920   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.220  26.226   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      17.966  18.806   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.526  28.875   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      20.413  19.866   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.503  23.046   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      13.988  24.636   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.197  20.396   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      11.846  26.226   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.645  21.456   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.540  23.576   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.339  18.806   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.399  25.166   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.787  19.866   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.093  22.516   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29   92                                                  
CONECT   26   22   30   93                                                  
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33   94                                                  
CONECT   30   26   34   95                                                  
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   29   37                                                       
CONECT   34   30   38                                                       
CONECT   35   31   39                                                       
CONECT   36   32   40                                                       
CONECT   37   33   41                                                       
CONECT   38   34   42                                                       
CONECT   39   35   43                                                       
CONECT   40   36   44                                                       
CONECT   41   37   45                                                       
CONECT   42   38   46                                                       
CONECT   43   39   47                                                       
CONECT   44   40   48                                                       
CONECT   45   41   49                                                       
CONECT   46   42   50                                                       
CONECT   47   43   51                                                       
CONECT   48   44   52                                                       
CONECT   49   45   53                                                       
CONECT   50   46   54                                                       
CONECT   51   47   55                                                       
CONECT   52   48   56                                                       
CONECT   53   49   57                                                       
CONECT   54   50   58                                                       
CONECT   55   51   61                                                       
CONECT   56   52   62                                                       
CONECT   57   53   63                                                       
CONECT   58   54   64                                                       
CONECT   59   65   87                                                       
CONECT   60   66   88                                                       
CONECT   61   55   63   73   96                                             
CONECT   62   56   64   74   97                                             
CONECT   63   57   61   77   98                                             
CONECT   64   58   62   78   99                                             
CONECT   65   59   67   89  100                                             
CONECT   66   60   68   90  101                                             
CONECT   67   65   69   79  102                                             
CONECT   68   66   70   80  103                                             
CONECT   69   67   71   81  104                                             
CONECT   70   68   72   82  105                                             
CONECT   71   69   75   83  106                                             
CONECT   72   70   76   84  107                                             
CONECT   73   61   85   87                                                  
CONECT   74   62   86   88                                                  
CONECT   75   71   89   91  108                                             
CONECT   76   72   90   91  109                                             
CONECT   77   63                                                            
CONECT   78   64                                                            
CONECT   79   67                                                            
CONECT   80   68                                                            
CONECT   81   69                                                            
CONECT   82   70                                                            
CONECT   83   71                                                            
CONECT   84   72                                                            
CONECT   85   73                                                            
CONECT   86   74                                                            
CONECT   87   59   73                                                       
CONECT   88   60   74                                                       
CONECT   89   65   75                                                       
CONECT   90   66   76                                                       
CONECT   91   75   76                                                       
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   61                                                            
CONECT   97   62                                                            
CONECT   98   63                                                            
CONECT   99   64                                                            
CONECT  100   65                                                            
CONECT  101   66                                                            
CONECT  102   67                                                            
CONECT  103   68                                                            
CONECT  104   69                                                            
CONECT  105   70                                                            
CONECT  106   71                                                            
CONECT  107   72                                                            
CONECT  108   75                                                            
CONECT  109   76                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  220    0
END

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3D PDB for #<Metabolite:0x00007fdb4caaa968>
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SMILES for #<Metabolite:0x00007fdb4caaa968>
[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])(COC(=O)C([H])(CCCCCCCCCCCCCC)C([H])(O)CCCCCCC\C([H])=C(/[H])CCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
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INCHI for #<Metabolite:0x00007fdb4caaa968>
InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
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Synonyms
ValueSource
a,Alpha'-trehalose 6,6'-bismycolateGenerator
a,Alpha'-trehalose 6,6'-bismycolic acidGenerator
alpha,Alpha'-trehalose 6,6'-bismycolic acidGenerator
Α,alpha'-trehalose 6,6'-bismycolateGenerator
Α,alpha'-trehalose 6,6'-bismycolic acidGenerator
Molecular FormulaC76H142O15
Average Mass1295.957
Monoisotopic Mass1295.034873872
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (11E)-3-hydroxy-2-tetradecyloctadec-11-enoate
Traditional Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (11E)-3-hydroxy-2-tetradecyloctadec-11-enoate
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])(COC(=O)C([H])(CCCCCCCCCCCCCC)C([H])(O)CCCCCCC\C([H])=C(/[H])CCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
InChI KeyVTTNQXWXPJHFRB-DJPNOUAQSA-N