COMPOUND: C04516
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Entry
C04516 Compound
Name
1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose;
1,2,3,6-Tetra-O-galloyl-beta-D-glucose
Formula
C34H28O22
Exact mass
788.1072
Mol weight
788.5729
Structure
Mol file
KCF file
DB search
Reaction
R04498
Enzyme
2.3.1.143
Other DBs
CAS:
79886-50-3
PubChem:
7129
ChEBI:
17527
KNApSAcK:
C00032577
NIKKAJI:
J338.242G
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All DBs
KCF data
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ATOM 56
1 C1y C 30.3531 -14.0750
2 C1y C 29.1367 -14.7793
3 C1y C 30.3531 -12.6858
4 O7a O 31.5633 -14.7730
5 C1y C 27.9265 -14.0750
6 O7a O 29.1302 -16.1752
7 O2x O 29.1367 -11.9941
8 O7a O 31.5633 -11.9941
9 C7a C 31.5568 -16.1687
10 C1y C 27.9265 -12.6858
11 O1a O 26.7357 -14.7793
12 C7a C 27.9265 -16.8730
13 C7a C 32.7669 -11.2964
14 C8y C 32.7669 -16.8602
15 O6a O 30.3531 -16.8667
16 C1b C 26.7357 -11.9941
17 C8y C 27.9645 -18.1983
18 O6a O 26.7101 -16.1880
19 C8y C 33.9706 -11.9941
20 O6a O 32.7797 -9.9070
21 C8x C 32.7669 -18.2689
22 C8x C 33.9706 -16.1687
23 O7a O 25.2464 -12.8906
24 C8x C 26.7608 -18.9219
25 C8x C 29.1811 -18.8707
26 C8x C 33.9706 -13.4029
27 C8x C 35.1935 -11.3027
28 C8y C 33.9706 -18.9795
29 C8y C 35.1935 -16.8602
30 C7a C 24.0427 -12.1926
31 C8y C 26.7736 -20.3241
32 C8y C 29.2195 -20.2729
33 C8y C 35.1935 -14.1135
34 C8y C 36.4037 -11.9941
35 C8y C 35.1935 -18.2689
36 O1a O 33.9643 -20.3752
37 O1a O 36.3972 -16.1624
38 C8y C 22.8390 -12.8843
39 O6a O 24.0364 -10.7969
40 C8y C 28.0093 -21.0028
41 O1a O 25.5764 -21.0347
42 O1a O 30.4359 -20.9450
43 C8y C 36.3781 -13.3644
44 O1a O 35.2000 -15.5094
45 O1a O 37.6072 -11.3027
46 O1a O 36.3972 -18.9666
47 C8x C 22.8390 -14.2928
48 C8x C 21.6289 -12.1926
49 O1a O 27.9837 -22.6161
50 O1a O 37.6072 -14.0943
51 C8y C 21.6289 -15.0034
52 C8y C 20.4060 -12.8843
53 C8y C 20.4060 -14.2928
54 O1a O 21.6354 -16.3993
55 O1a O 19.2023 -12.1863
56 O1a O 19.2023 -14.9906
BOND 60
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Up
6 3 7 1
7 3 8 1 #Up
8 4 9 1
9 5 10 1
10 5 11 1 #Down
11 6 12 1
12 8 13 1
13 9 14 1
14 9 15 2
15 10 16 1 #Up
16 12 17 1
17 12 18 2
18 13 19 1
19 13 20 2
20 14 21 1
21 14 22 2
22 16 23 1
23 17 24 1
24 17 25 2
25 19 26 2
26 19 27 1
27 21 28 2
28 22 29 1
29 23 30 1
30 24 31 2
31 25 32 1
32 26 33 1
33 27 34 2
34 28 35 1
35 28 36 1
36 29 37 1
37 30 38 1
38 30 39 2
39 31 40 1
40 31 41 1
41 32 42 1
42 33 43 2
43 33 44 1
44 34 45 1
45 35 46 1
46 38 47 1
47 38 48 2
48 40 49 1
49 43 50 1
50 47 51 2
51 48 52 1
52 51 53 1
53 51 54 1
54 52 55 1
55 53 56 1
56 7 10 1
57 29 35 2
58 32 40 2
59 34 43 1
60 52 53 2
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