COMPOUND: C04101
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Entry
C04101 Compound
Name
1-O,6-O-Digalloyl-beta-D-glucose
Formula
C20H20O14
Exact mass
484.0853
Mol weight
484.3644
Structure
Mol file
KCF file
DB search
Reaction
R00049
Enzyme
2.3.1.90
Other DBs
PubChem:
6792
ChEBI:
15723
NIKKAJI:
J417.532H
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KCF data
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ATOM 34
1 C1y C 19.7156 -16.7574
2 O2x O 18.4964 -16.0580
3 C1y C 19.7156 -18.1499
4 O7a O 20.9346 -16.0645
5 C1y C 17.2900 -16.7574
6 C1y C 18.4964 -18.8557
7 O1a O 20.9283 -18.8557
8 C7a C 22.1410 -15.3650
9 C1y C 17.2900 -18.1499
10 C1b C 16.0965 -16.0580
11 O1a O 18.4964 -20.2481
12 C8y C 23.3473 -16.0645
13 O6a O 22.1475 -13.9662
14 O1a O 16.0965 -18.8557
15 O7a O 15.0250 -16.9627
16 C8x C 23.3473 -17.4761
17 C8x C 24.5728 -15.3715
18 C7a C 13.8121 -16.2697
19 C8y C 24.5728 -18.1884
20 C8y C 25.7792 -16.0645
21 C8y C 12.6060 -16.9755
22 O6a O 13.8058 -14.8773
23 C8y C 25.7727 -17.4312
24 O1a O 24.5728 -19.5872
25 O1a O 26.9856 -15.3715
26 C8x C 12.6060 -18.3873
27 C8x C 11.3802 -16.2762
28 O1a O 26.9919 -18.1690
29 C8y C 11.3802 -19.0995
30 C8y C 10.1741 -16.9755
31 C8y C 10.1804 -18.3360
32 O1a O 11.4439 -20.4219
33 O1a O 8.9612 -16.2762
34 O1a O 8.9612 -19.0738
BOND 36
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 3 6 1
6 3 7 1 #Down
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 6 11 1 #Up
11 8 12 1
12 8 13 2
13 9 14 1 #Down
14 10 15 1
15 12 16 2
16 12 17 1
17 15 18 1
18 16 19 1
19 17 20 2
20 18 21 1
21 18 22 2
22 19 23 2
23 19 24 1
24 20 25 1
25 21 26 2
26 21 27 1
27 23 28 1
28 26 29 1
29 27 30 2
30 29 31 2
31 29 32 1
32 30 33 1
33 31 34 1
34 6 9 1
35 20 23 1
36 30 31 1
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