KEGG   COMPOUND: C00531Help
Entry
C00531                      Compound                               

Name
Itaconyl-CoA
Formula
C26H40N7O19P3S
Exact mass
879.1313
Mol weight
879.6176
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
C5-Branched dibasic acid metabolism
Enzyme
2.8.3.-         4.2.1.56        6.2.1.4         6.2.1.5
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        56
            1   C1b C    30.1924  -35.3500
            2   C5a C    31.4049  -34.6500
            3   S2a S    32.6173  -35.3500
            4   C1b C    33.8297  -34.6500
            5   C1b C    35.0422  -35.3500
            6   N1b N    36.2546  -34.6500
            7   C5a C    37.4670  -35.3500
            8   C1b C    38.6795  -34.6500
            9   C1b C    39.8919  -35.3500
            10  N1b N    41.1044  -34.6500
            11  C5a C    42.3168  -35.3500
            12  C1c C    43.5292  -34.6500
            13  C1d C    44.7417  -35.3500
            14  C1b C    45.9541  -34.6500
            15  O2b O    47.1665  -35.3500
            16  O5a O    31.4049  -33.2502
            17  O5a O    37.4670  -36.7499
            18  O5a O    42.3168  -36.7496
            19  O1a O    43.5292  -33.2500
            20  C1a C    44.7417  -33.9500
            21  C1a C    44.7417  -36.7500
            22  P1b P    48.5665  -35.3500
            23  O1c O    49.9665  -35.3500
            24  O1c O    48.5665  -36.7500
            25  C1y C    42.0700  -30.3800
            26  C1y C    43.4700  -30.3800
            27  C1y C    43.9026  -29.0485
            28  O2x O    42.7700  -28.2256
            29  C1y C    41.6374  -29.0485
            30  C1b C    45.2222  -28.6197
            31  O1a O    41.2471  -31.5126
            32  O2b O    44.2929  -31.5126
            33  P1b P    45.6929  -31.5126
            34  O1c O    45.6929  -30.1126
            35  O1c O    47.0929  -31.5126
            36  O1c O    45.6929  -32.9126
            37  C8y C    37.5200  -27.2300
            38  C8y C    37.5200  -28.6300
            39  N4y N    39.9449  -28.6300
            40  C8x C    39.9449  -27.2300
            41  N5x N    38.7324  -26.5300
            42  C8y C    36.3076  -26.5300
            43  N5x N    35.0951  -27.2300
            44  C8x C    35.0951  -28.6300
            45  N5x N    36.3076  -29.3300
            46  N1a N    36.3076  -25.1302
            47  O2b O    47.2045  -29.0520
            48  P1b P    48.6045  -29.0520
            49  O1c O    48.6045  -27.6520
            50  O1c O    50.0045  -29.0520
            51  O2c O    48.6045  -32.2720
            52  C2c C    28.9633  -34.6402
            53  C6a C    27.7592  -35.3353
            54  O6a O    26.5763  -34.6522
            55  O6a O    27.7588  -36.7497
            56  C2a C    28.9635  -33.2501
BOND        58
            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   53  55 2
            58   52  56 2

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