KEGG   COMPOUND: C16469
Entry
C16469                      Compound                               

Name
3-Hydroxy-5-methylhex-4-enoyl-CoA
Formula
C28H46N7O18P3S
Exact mass
893.1833
Mol weight
893.6872
Structure
Reaction
Pathway
map00281  Geraniol degradation
map01110  Biosynthesis of secondary metabolites
Enzyme
1.1.1.35        4.2.1.17
Other DBs
PubChem: 47205765
ChEBI: 80512
NIKKAJI: J2.802.634J
LinkDB
KCF data

ATOM        57
            1   C1b C    11.8300  -21.0700
            2   C1c C    10.6400  -20.3700
            3   C2b C     9.3800  -21.0700
            4   C2c C     8.1900  -20.3700
            5   C1a C     7.0000  -21.0700
            6   C1a C     8.1900  -18.9700
            7   O1a O    10.6400  -18.9700
            8   C5a C    13.0900  -20.3700
            9   S2a S    14.2800  -21.0700
            10  C1b C    15.4700  -20.3700
            11  C1b C    16.7300  -21.0700
            12  N1b N    17.9200  -20.3700
            13  C5a C    19.1100  -21.0700
            14  C1b C    20.3700  -20.3700
            15  C1b C    21.5600  -21.0700
            16  N1b N    22.7500  -20.3700
            17  C5a C    24.0100  -21.0700
            18  C1c C    25.2000  -20.3700
            19  C1d C    26.3900  -21.0700
            20  C1b C    27.5800  -20.3700
            21  O2b O    28.8400  -21.0700
            22  O5a O    13.0900  -18.9700
            23  O5a O    19.1100  -22.4700
            24  O5a O    24.0100  -22.4700
            25  O1a O    25.2000  -18.9700
            26  C1a C    26.3900  -19.6700
            27  C1a C    26.3900  -22.4700
            28  P1b P    30.2400  -21.0700
            29  O1c O    31.6400  -21.0700
            30  O1c O    30.2400  -22.4700
            31  C1y C    23.7300  -16.1000
            32  C1y C    25.1300  -16.1000
            33  C1y C    25.5500  -14.7700
            34  O2x O    24.4300  -13.9300
            35  C1y C    23.3100  -14.7700
            36  C1b C    26.8800  -14.3500
            37  O1a O    22.8900  -17.2200
            38  O2b O    25.9700  -17.2200
            39  P1b P    27.3700  -17.2200
            40  O1c O    27.3700  -15.8200
            41  O1c O    28.7700  -17.2200
            42  O1c O    27.3700  -18.6200
            43  C8y C    19.1800  -12.9500
            44  C8y C    19.1800  -14.3500
            45  N4y N    21.6300  -14.3500
            46  C8x C    21.6300  -12.9500
            47  N5x N    20.3700  -12.2500
            48  C8y C    17.9900  -12.2500
            49  N5x N    16.7300  -12.9500
            50  C8x C    16.7300  -14.3500
            51  N5x N    17.9900  -15.0500
            52  N1a N    17.9900  -10.8500
            53  O2b O    28.8400  -14.7700
            54  P1b P    30.2400  -14.7700
            55  O1c O    30.2400  -13.3700
            56  O1c O    31.6400  -14.7700
            57  O2c O    30.2400  -17.9900
BOND        59
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     4   6 1
            6     2   7 1
            7     1   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   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    8  22 2
            22   13  23 2
            23   17  24 2
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1
            27   21  28 1
            28   28  29 2
            29   28  30 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   31  35 1
            35   33  36 1 #Down
            36   31  37 1 #Up
            37   32  38 1 #Up
            38   38  39 1
            39   39  40 1
            40   39  41 1
            41   39  42 2
            42   43  44 2
            43   44  45 1
            44   45  46 1
            45   46  47 2
            46   43  47 1
            47   43  48 1
            48   48  49 2
            49   49  50 1
            50   50  51 2
            51   44  51 1
            52   48  52 1
            53   35  45 1 #Down
            54   36  53 1
            55   53  54 1
            56   54  55 1
            57   54  56 2
            58   54  57 1
            59   28  57 1

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