KEGG   COMPOUND: C04017Help
Entry
C04017                      Compound                               

Name
N-Acetyl-9-O-acetylneuraminate
Formula
C13H21NO10
Exact mass
351.1165
Mol weight
351.3065
Structure
Mol fileKCF fileDB search
Reaction
Enzyme
2.3.1.45        3.1.1.53
Other DBs
PubChem: 6723
ChEBI: 21500 28999
PDB-CCD: 5N6[PDBj]
NIKKAJI: J796.439K
KCF data Show

ATOM        24
            1   C1y C    19.4517  -15.8350
            2   C1y C    19.4517  -17.2388
            3   O2x O    20.6690  -15.1419
            4   C1c C    18.2342  -15.1419
            5   C1y C    20.6690  -17.9436
            6   N1b N    18.2342  -17.9436
            7   C1z C    21.8747  -15.8350
            8   C1c C    18.1700  -13.7380
            9   O1a O    17.0225  -15.8350
            10  C1x C    21.8747  -17.2388
            11  O1a O    20.6690  -19.3414
            12  C5a C    18.2400  -19.3355
            13  C6a C    22.8648  -14.8391
            14  O1a O    23.2201  -16.1961
            15  C1b C    17.0225  -13.0333
            16  O1a O    19.4517  -13.0333
            17  C1a C    17.0342  -20.0345
            18  O5a O    19.4457  -20.0288
            19  O6a O    24.2220  -15.1943
            20  O6a O    22.4861  -13.4877
            21  O7a O    15.8054  -13.7352
            22  C7a C    14.5978  -13.0371
            23  C1a C    13.4166  -13.7183
            24  O6a O    14.5982  -11.6204
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Either
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20    7  10 1
            21   15  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 2

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