KEGG   COMPOUND: C02335Help
Entry
C02335                      Compound                               

Name
beta-Alanyl-CoA
Formula
C24H41N8O17P3S
Exact mass
838.1523
Mol weight
838.612
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
beta-Alanine metabolism
Propanoate metabolism
Enzyme
2.8.3.-         4.3.1.6
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        53
            1   C1b C    29.5624  -37.8000
            2   C5a C    30.7749  -37.1000
            3   S2a S    31.9873  -37.8000
            4   C1b C    33.1997  -37.1000
            5   C1b C    34.4122  -37.8000
            6   N1b N    35.6246  -37.1000
            7   C5a C    36.8370  -37.8000
            8   C1b C    38.0495  -37.1000
            9   C1b C    39.2619  -37.8000
            10  N1b N    40.4744  -37.1000
            11  C5a C    41.6868  -37.8000
            12  C1c C    42.8992  -37.1000
            13  C1d C    44.1117  -37.8000
            14  C1b C    45.3241  -37.1000
            15  O2b O    46.5365  -37.8000
            16  O5a O    30.7749  -35.7002
            17  O5a O    36.8370  -39.1999
            18  O5a O    41.6868  -39.1996
            19  O1a O    42.8992  -35.7000
            20  C1a C    44.1117  -36.4000
            21  C1a C    44.1117  -39.2000
            22  P1b P    47.9365  -37.8000
            23  O1c O    49.3365  -37.8000
            24  O1c O    47.9365  -39.2000
            25  C1y C    41.4400  -32.8300
            26  C1y C    42.8400  -32.8300
            27  C1y C    43.2726  -31.4985
            28  O2x O    42.1400  -30.6756
            29  C1y C    41.0074  -31.4985
            30  C1b C    44.5922  -31.0697
            31  O1a O    40.6171  -33.9626
            32  O2b O    43.6629  -33.9626
            33  P1b P    45.0629  -33.9626
            34  O1c O    45.0629  -32.5626
            35  O1c O    46.4629  -33.9626
            36  O1c O    45.0629  -35.3626
            37  C8y C    36.8900  -29.6800
            38  C8y C    36.8900  -31.0800
            39  N4y N    39.3149  -31.0800
            40  C8x C    39.3149  -29.6800
            41  N5x N    38.1024  -28.9800
            42  C8y C    35.6776  -28.9800
            43  N5x N    34.4651  -29.6800
            44  C8x C    34.4651  -31.0800
            45  N5x N    35.6776  -31.7800
            46  N1a N    35.6776  -27.5802
            47  O2b O    46.5745  -31.5020
            48  P1b P    47.9745  -31.5020
            49  O1c O    47.9745  -30.1020
            50  O1c O    49.3745  -31.5020
            51  O2c O    47.9745  -34.7220
            52  C1b C    28.3333  -37.0902
            53  N1a N    27.1292  -37.7853
BOND        55
            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

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