KEGG   COMPOUND: C04405
Entry
C04405                      Compound                               
Name
(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA;
(S)-3-Hydroxy-2-methylbutyryl-CoA
Formula
C26H44N7O18P3S
Exact mass
867.1676
Mol weight
867.6499
Structure
Reaction
Pathway
map00280  Valine, leucine and isoleucine degradation
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Enzyme
1.1.1.35        1.1.1.178       4.2.1.17
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA07 Fatty esters
   FA0705 Fatty acyl CoAs
    C04405  (2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA
Other DBs
PubChem: 7041
ChEBI: 15449 165613
LIPIDMAPS: LMFA07050109
PDB-CCD: T1G[PDBj]
3DMET: B04940
NIKKAJI: J2.750.522H
LinkDB
KCF data

ATOM        55
            1   C1c C     8.7724  -20.5800
            2   C5a C     9.9849  -19.8800
            3   S2a S    11.1973  -20.5800
            4   C1b C    12.4097  -19.8800
            5   C1b C    13.6222  -20.5800
            6   N1b N    14.8346  -19.8800
            7   C5a C    16.0470  -20.5800
            8   C1b C    17.2595  -19.8800
            9   C1b C    18.4719  -20.5800
            10  N1b N    19.6844  -19.8800
            11  C5a C    20.8968  -20.5800
            12  C1c C    22.1092  -19.8800
            13  C1d C    23.3217  -20.5800
            14  C1b C    24.5341  -19.8800
            15  O2b O    25.7465  -20.5800
            16  O5a O     9.9849  -18.4802
            17  O5a O    16.0470  -21.9799
            18  O5a O    20.8968  -21.9796
            19  O1a O    22.1092  -18.4800
            20  C1a C    23.3217  -19.1800
            21  C1a C    23.3217  -21.9800
            22  P1b P    27.1465  -20.5800
            23  O1c O    28.5465  -20.5800
            24  O1c O    27.1465  -21.9800
            25  C1y C    20.6500  -15.6100
            26  C1y C    22.0500  -15.6100
            27  C1y C    22.4826  -14.2785
            28  O2x O    21.3500  -13.4556
            29  C1y C    20.2174  -14.2785
            30  C1b C    23.8022  -13.8497
            31  O1a O    19.8271  -16.7426
            32  O2b O    22.8729  -16.7426
            33  P1b P    24.2729  -16.7426
            34  O1c O    24.2729  -15.3426
            35  O1c O    25.6729  -16.7426
            36  O1c O    24.2729  -18.1426
            37  C8y C    16.1000  -12.4600
            38  C8y C    16.1000  -13.8600
            39  N4y N    18.5249  -13.8600
            40  C8x C    18.5249  -12.4600
            41  N5x N    17.3124  -11.7600
            42  C8y C    14.8876  -11.7600
            43  N5x N    13.6751  -12.4600
            44  C8x C    13.6751  -13.8600
            45  N5x N    14.8876  -14.5600
            46  N1a N    14.8876  -10.3602
            47  O2b O    25.7845  -14.2820
            48  P1b P    27.1845  -14.2820
            49  O1c O    27.1845  -12.8820
            50  O1c O    28.5845  -14.2820
            51  O2c O    27.1845  -17.5020
            52  C1c C     7.5376  -19.8800
            53  C1a C     6.3251  -20.5800
            54  C1a C     8.7779  -21.9797
            55  O1a O     7.5320  -18.4803
BOND        57
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    2  16 2
            16    7  17 2
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   15  22 1
            22   22  23 2
            23   22  24 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   25  29 1
            29   27  30 1 #Down
            30   25  31 1 #Up
            31   26  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  38 2
            37   38  39 1
            38   39  40 1
            39   40  41 2
            40   37  41 1
            41   37  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   38  45 1
            46   42  46 1
            47   29  39 1 #Down
            48   30  47 1
            49   47  48 1
            50   48  49 1
            51   48  50 2
            52   48  51 1
            53   22  51 1
            54    1  52 1
            55   52  53 1
            56    1  54 1 #Up
            57   52  55 1 #Down

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