KEGG   COMPOUND: C04218Help
Entry
C04218                      Compound                               

Name
alpha,alpha'-Trehalose 6-mycolate
Formula
C44H82O13
Exact mass
818.5755
Mol weight
819.1141
Structure
Mol fileKCF fileDB search
Reaction
Enzyme
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA01 Fatty Acids and Conjugates
   FA0116 Mycolic acids
    C04218  alpha,alpha'-Trehalose 6-mycolate
 SL  Saccharolipids
  SL03 Acyltrehaloses
   C04218  alpha,alpha'-Trehalose 6-mycolate
BRITE hierarchy
Other DBs
PubChem: 6891
ChEBI: 18234
LIPIDMAPS: LMFA01160001
3DMET: B04930
NIKKAJI: J2.747.681C
KCF data Show

ATOM        57
            1   C1b C    23.4644  -21.8706
            2   C1b C    24.6725  -21.1730
            3   C1b C    22.2562  -21.1730
            4   C1b C    21.0479  -21.8706
            5   C1b C    19.8397  -21.1730
            6   C1b C    18.6316  -21.8706
            7   C1b C    17.4233  -21.1730
            8   C2b C    16.2151  -21.8706
            9   C2b C    15.0070  -21.1730
            10  C1b C    13.7987  -21.8706
            11  C1b C    12.5905  -21.1730
            12  C1b C    11.3822  -21.8706
            13  C1b C    10.1741  -21.1730
            14  C1b C     8.9658  -21.8706
            15  C1a C     7.7576  -21.1730
            16  C1c C    25.8808  -21.8706
            17  C1b C    29.8264  -19.6171
            18  C1b C    31.0346  -18.9195
            19  C1b C    32.2427  -19.6171
            20  C1b C    33.4510  -18.9195
            21  C1b C    34.6592  -19.6171
            22  C1b C    35.8675  -18.9195
            23  C1b C    37.0756  -19.6171
            24  C1b C    38.2838  -18.9195
            25  C1b C    39.4921  -19.6171
            26  C1b C    40.7002  -18.9195
            27  C1b C    41.9085  -19.6171
            28  C1y C    31.8871  -25.3191
            29  O2a O    33.0708  -24.6253
            30  O2x O    30.6733  -24.6310
            31  C1y C    31.8871  -26.7083
            32  C1y C    34.2733  -23.9358
            33  C1y C    29.4707  -25.3191
            34  C1y C    30.6733  -27.4265
            35  O1a O    33.1701  -27.3100
            36  O2x O    35.4758  -24.6486
            37  C1y C    34.2733  -22.5411
            38  C1y C    29.4707  -26.7083
            39  C1b C    28.2799  -24.6310
            40  O1a O    30.6673  -28.8041
            41  C1y C    36.6899  -23.9358
            42  C1y C    35.4758  -21.8530
            43  O1a O    33.0825  -21.8530
            44  O1a O    28.2682  -27.4034
            45  O7a O    28.2799  -23.2537
            46  C1y C    36.6899  -22.5411
            47  C1b C    37.8807  -24.6310
            48  O1a O    35.4701  -20.4697
            49  C7a C    28.2799  -21.8706
            50  O1a O    37.8807  -21.8472
            51  O1a O    39.0832  -23.9301
            52  C1c C    27.0776  -21.1754
            53  O6a O    29.4707  -21.1754
            54  C1b C    27.0950  -19.6287
            55  O1a O    25.8808  -23.2537
            56  C1b C    28.3964  -18.8765
            57  C1a C    43.1167  -18.9195
BOND        58
            1     2  16 1
            2     8   9 2
            3    17  18 1
            4     4   5 1
            5    18  19 1
            6     9  10 1
            7    19  20 1
            8     1   3 1
            9    20  21 1
            10   10  11 1
            11   21  22 1
            12    5   6 1
            13   22  23 1
            14   11  12 1
            15   23  24 1
            16    1   2 1
            17   24  25 1
            18   12  13 1
            19   25  26 1
            20    6   7 1
            21   26  27 1
            22   13  14 1
            23    3   4 1
            24   14  15 1
            25   28  29 1 #Down
            26   28  30 1
            27   28  31 1
            28   32  29 1 #Down
            29   30  33 1
            30   31  34 1
            31   31  35 1 #Down
            32   32  36 1
            33   32  37 1
            34   33  38 1
            35   33  39 1 #Up
            36   34  40 1 #Up
            37   36  41 1
            38   37  42 1
            39   37  43 1 #Down
            40   38  44 1 #Down
            41   39  45 1
            42   41  46 1
            43   41  47 1 #Up
            44   42  48 1 #Up
            45   45  49 1
            46   46  50 1 #Down
            47   47  51 1
            48   49  52 1
            49   49  53 2
            50   52  16 1
            51   52  54 1
            52   16  55 1
            53   54  56 1
            54   56  17 1
            55   34  38 1
            56   42  46 1
            57    7   8 1
            58   27  57 1

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