KEGG   COMPOUND: C01894Help
Entry
C01894                      Compound                               

Name
Biotinyl-CoA
Formula
C31H50N9O18P3S2
Exact mass
993.1928
Mol weight
993.8295
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00780  Biotin metabolism
Enzyme
Other DBs
PubChem: 5007
ChEBI: 15516
3DMET: B04820
NIKKAJI: J2.734.787H
LinkDB All DBs
KCF data Show

ATOM        63
            1   C1b C    32.4800  -38.7800
            2   C5a C    33.7400  -38.0800
            3   S2a S    34.9300  -38.7800
            4   C1b C    36.1200  -38.0800
            5   C1b C    37.3800  -38.7800
            6   N1b N    38.5700  -38.0800
            7   C5a C    39.7600  -38.7800
            8   C1b C    41.0200  -38.0800
            9   C1b C    42.2100  -38.7800
            10  N1b N    43.4000  -38.0800
            11  C5a C    44.6600  -38.7800
            12  C1c C    45.8500  -38.0800
            13  C1d C    47.0400  -38.7800
            14  C1b C    48.2300  -38.0800
            15  O2b O    49.4900  -38.7800
            16  O5a O    33.7400  -36.6800
            17  O5a O    39.7600  -40.1800
            18  O5a O    44.6600  -40.1800
            19  O1a O    45.8500  -36.6800
            20  C1a C    47.0400  -37.3800
            21  C1a C    47.0400  -40.1800
            22  P1b P    50.8900  -38.7800
            23  O1c O    52.2900  -38.7800
            24  O1c O    50.8900  -40.1800
            25  C1y C    44.3800  -33.8100
            26  C1y C    45.7800  -33.8100
            27  C1y C    46.2000  -32.4800
            28  O2x O    45.0800  -31.6400
            29  C1y C    43.9600  -32.4800
            30  C1b C    47.5300  -32.0600
            31  O1a O    43.5400  -34.9300
            32  O2b O    46.6200  -34.9300
            33  P1b P    48.0200  -34.9300
            34  O1c O    48.0200  -33.5300
            35  O1c O    49.4200  -34.9300
            36  O1c O    48.0200  -36.3300
            37  C8y C    39.8300  -30.6600
            38  C8y C    39.8300  -32.0600
            39  N4y N    42.2800  -32.0600
            40  C8x C    42.2800  -30.6600
            41  N5x N    41.0200  -29.9600
            42  C8y C    38.6400  -29.9600
            43  N5x N    37.3800  -30.6600
            44  C8x C    37.3800  -32.0600
            45  N5x N    38.6400  -32.7600
            46  N1a N    38.6400  -28.5600
            47  O2b O    49.4900  -32.4800
            48  P1b P    50.8900  -32.4800
            49  O1c O    50.8900  -31.0800
            50  O1c O    52.2900  -32.4800
            51  O2c O    50.8900  -35.7000
            52  C1b C    31.3600  -38.1500
            53  C1b C    30.2400  -38.8500
            54  C1b C    29.1200  -38.1500
            55  C1y C    27.7900  -38.1500
            56  C1y C    27.3700  -36.8900
            57  S2x S    26.7400  -38.9200
            58  C1y C    26.0400  -36.8900
            59  N1x N    27.7900  -35.6300
            60  C1x C    25.6900  -38.1500
            61  N1x N    25.6200  -35.7000
            62  C5x C    26.6700  -34.9300
            63  O5x O    26.6700  -33.6000
BOND        67
            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   53  54 1
            57   55  54 1 #Down
            58   55  56 1
            59   55  57 1
            60   56  58 1
            61   56  59 1
            62   57  60 1
            63   58  61 1
            64   59  62 1
            65   62  63 2
            66   58  60 1
            67   61  62 1

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