KEGG   COMPOUND: C11947
Entry
C11947                      Compound                               

Name
3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
Formula
C31H52N7O18P3S
Exact mass
935.2302
Mol weight
935.767
Structure
Reaction
Pathway
map00903  Limonene and pinene degradation
Enzyme
1.1.-.-         4.2.1.17
Other DBs
PubChem: 14108
ChEBI: 29478
LIPIDMAPS: LMFA07050205
3DMET: B05585
NIKKAJI: J2.777.895J
LinkDB
KCF data

ATOM        60
            1   S2a S    19.3900  -18.6200
            2   C1b C    20.5800  -17.9200
            3   C1b C    21.8400  -18.6200
            4   N1b N    23.0300  -17.9200
            5   C5a C    24.2200  -18.6200
            6   C1b C    25.4800  -17.9200
            7   C1b C    26.6700  -18.6200
            8   N1b N    27.8600  -17.9200
            9   C5a C    29.1200  -18.6200
            10  C1c C    30.3100  -17.9200
            11  C1d C    31.5000  -18.6200
            12  C1b C    32.6900  -17.9200
            13  O2b O    33.9500  -18.6200
            14  O5a O    24.2200  -20.0200
            15  O5a O    29.1200  -20.0200
            16  O1a O    30.3100  -16.5200
            17  C1a C    31.5000  -17.2200
            18  C1a C    31.5000  -20.0200
            19  P1b P    35.3500  -18.6200
            20  O1c O    36.7500  -18.6200
            21  O1c O    35.3500  -20.0200
            22  C1y C    28.8400  -13.6500
            23  C1y C    30.2400  -13.6500
            24  C1y C    30.6600  -12.3200
            25  O2x O    29.5400  -11.4800
            26  C1y C    28.4200  -12.3200
            27  C1b C    31.9900  -11.9000
            28  O1a O    28.0000  -14.7700
            29  O2b O    31.0800  -14.7700
            30  P1b P    32.4800  -14.7700
            31  O1c O    32.4800  -13.3700
            32  O1c O    33.8800  -14.7700
            33  O1c O    32.4800  -16.1700
            34  C8y C    24.2900  -10.5000
            35  C8y C    24.2900  -11.9000
            36  N4y N    26.7400  -11.9000
            37  C8x C    26.7400  -10.5000
            38  N5x N    25.4800   -9.8000
            39  C8y C    23.1000   -9.8000
            40  N5x N    21.8400  -10.5000
            41  C8x C    21.8400  -11.9000
            42  N5x N    23.1000  -12.6000
            43  N1a N    23.1000   -8.4000
            44  O2b O    33.9500  -12.3200
            45  P1b P    35.3500  -12.3200
            46  O1c O    35.3500  -10.9200
            47  O1c O    36.7500  -12.3200
            48  O2c O    35.3500  -15.5400
            49  C1c C    18.4100  -20.6500
            50  C1c C    19.5300  -21.2800
            51  C1b C    19.5300  -22.5400
            52  C2c C    18.4100  -23.1700
            53  C2a C    17.2900  -22.5400
            54  C1a C    17.2900  -21.2800
            55  C1c C    18.4100  -24.5000
            56  C1a C    19.5300  -25.1300
            57  C1a C    17.3600  -25.1300
            58  C5a C    18.4100  -19.3200
            59  O5a O    17.2900  -18.6900
            60  O1a O    20.6500  -20.6500
BOND        62
            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   50  51 1
            52   51  52 1
            53   52  53 2
            54   49  54 1 #Either
            55   52  55 1
            56   55  56 1
            57   55  57 1
            58   49  50 1
            59    1  58 1
            60   58  49 1
            61   58  59 2
            62   50  60 1 #Either

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