KEGG   COMPOUND: C06000Help
Entry
C06000                      Compound                               

Name
(S)-3-Hydroxyisobutyryl-CoA
Formula
C25H42N7O18P3S
Exact mass
853.152
Mol weight
853.6234
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
map00280  Valine, leucine and isoleucine degradation
map01100  Metabolic pathways
Enzyme
3.1.2.4         4.2.1.17
Other DBs
PubChem: 8274
ChEBI: 28259
LIPIDMAPS: LMFA07050157
3DMET: B05145
NIKKAJI: J2.760.861B
KCF data Show

ATOM        54
            1   S2a S     9.9373  -20.5800
            2   C1b C    11.1497  -19.8800
            3   C1b C    12.3622  -20.5800
            4   N1b N    13.5746  -19.8800
            5   C5a C    14.7870  -20.5800
            6   C1b C    15.9995  -19.8800
            7   C1b C    17.2119  -20.5800
            8   N1b N    18.4244  -19.8800
            9   C5a C    19.6368  -20.5800
            10  C1c C    20.8492  -19.8800
            11  C1d C    22.0617  -20.5800
            12  C1b C    23.2741  -19.8800
            13  O2b O    24.4865  -20.5800
            14  O5a O    14.7870  -21.9799
            15  O5a O    19.6368  -21.9796
            16  O1a O    20.8492  -18.4800
            17  C1a C    22.0617  -19.1800
            18  C1a C    22.0617  -21.9800
            19  P1b P    25.8865  -20.5800
            20  O1c O    27.2865  -20.5800
            21  O1c O    25.8865  -21.9800
            22  C1y C    19.3900  -15.6100
            23  C1y C    20.7900  -15.6100
            24  C1y C    21.2226  -14.2785
            25  O2x O    20.0900  -13.4556
            26  C1y C    18.9574  -14.2785
            27  C1b C    22.5422  -13.8497
            28  O1a O    18.5671  -16.7426
            29  O2b O    21.6129  -16.7426
            30  P1b P    23.0129  -16.7426
            31  O1c O    23.0129  -15.3426
            32  O1c O    24.4129  -16.7426
            33  O1c O    23.0129  -18.1426
            34  C8y C    14.8400  -12.4600
            35  C8y C    14.8400  -13.8600
            36  N4y N    17.2649  -13.8600
            37  C8x C    17.2649  -12.4600
            38  N5x N    16.0524  -11.7600
            39  C8y C    13.6276  -11.7600
            40  N5x N    12.4151  -12.4600
            41  C8x C    12.4151  -13.8600
            42  N5x N    13.6276  -14.5600
            43  N1a N    13.6276  -10.3602
            44  O2b O    24.5245  -14.2820
            45  P1b P    25.9245  -14.2820
            46  O1c O    25.9245  -12.8820
            47  O1c O    27.3245  -14.2820
            48  O2c O    25.9245  -17.5020
            49  C5a C     8.7276  -19.8800
            50  C1c C     7.5151  -20.5800
            51  C1b C     6.3027  -19.8800
            52  O5a O     8.7282  -18.4802
            53  C1a C     7.5151  -21.9798
            54  O1a O     6.3027  -18.4800
BOND        56
            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    5  14 2
            14    9  15 2
            15   10  16 1 #Down
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   19  20 2
            20   19  21 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   22  26 1
            26   24  27 1 #Down
            27   22  28 1 #Up
            28   23  29 1 #Up
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   34  35 2
            34   35  36 1
            35   36  37 1
            36   37  38 2
            37   34  38 1
            38   34  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 2
            42   35  42 1
            43   39  43 1
            44   26  36 1 #Down
            45   27  44 1
            46   44  45 1
            47   45  46 1
            48   45  47 2
            49   45  48 1
            50   19  48 1
            51    1  49 1
            52   49  50 1
            53   50  51 1
            54   49  52 2
            55   50  53 1 #Up
            56   51  54 1

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