COMPOUND: C04576
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Entry
C04576 Compound
Name
Pentagalloylglucose;
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose;
Pentagalloyl-beta-D-glucose
Formula
C41H32O26
Exact mass
940.1182
Mol weight
940.6772
Structure
Mol file
KCF file
DB search
Reaction
R04498
Pathway
map00999
Biosynthesis of various plant secondary metabolites
map01061
Biosynthesis of phenylpropanoids
Enzyme
2.3.1.143
Brite
Phytochemical compounds [BR:
br08003
]
Others
Tannins and galloyl derivatives
Ellagitannins
C04576 Pentagalloylglucose
BRITE hierarchy
Other DBs
CAS:
14937-32-7
PubChem:
7177
ChEBI:
18082
KNApSAcK:
C00002933
C00037615
3DMET:
B01761
NIKKAJI:
J277.746K
LinkDB
All DBs
KCF data
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ATOM 67
1 C1y C 27.0563 -16.4091
2 C1y C 28.2611 -15.7116
3 C1y C 25.8641 -15.7116
4 O7a O 27.0500 -17.7915
5 C1y C 28.2611 -14.3356
6 O7a O 29.4595 -16.4028
7 C1y C 25.8641 -14.3356
8 O7a O 23.9937 -16.7706
9 C7a C 26.0353 -18.5271
10 O2x O 27.0563 -13.6508
11 O7a O 29.4659 -13.6508
12 C7a C 29.4595 -17.7851
13 C1b C 24.6847 -13.6508
14 C7a C 23.9937 -18.3114
15 C8y C 26.0737 -19.8395
16 O6a O 25.0095 -17.6640
17 C7a C 30.6579 -12.9597
18 C8y C 30.6516 -18.4763
19 O6a O 28.2674 -18.4763
20 O7a O 23.6195 -14.5386
21 C8y C 22.8015 -19.0026
22 O6a O 25.1477 -19.0280
23 C8x C 24.8816 -20.5561
24 C8x C 27.2848 -20.5053
25 C8y C 31.8500 -13.6572
26 O6a O 30.6643 -11.5837
27 C8x C 30.6516 -19.8713
28 C8x C 31.8437 -17.7851
29 C7a C 22.4275 -13.8474
30 C8x C 22.8015 -20.3975
31 C8x C 21.6031 -18.3114
32 C8y C 24.8243 -21.9448
33 C8y C 27.3166 -21.9003
34 C8x C 31.8500 -15.0522
35 C8x C 33.0611 -12.9660
36 C8y C 31.8437 -20.5750
37 C8y C 33.0548 -18.4763
38 C8y C 21.2354 -14.5386
39 O6a O 22.4275 -12.4651
40 C8y C 21.6031 -21.1015
41 C8y C 20.3921 -19.0026
42 C8y C 26.1180 -22.6169
43 O1a O 23.7086 -22.6549
44 O1a O 28.5212 -22.5661
45 C8y C 33.0611 -15.7561
46 C8y C 34.2532 -13.6572
47 C8y C 33.0548 -19.8713
48 O1a O 31.8437 -21.9510
49 O1a O 34.2470 -17.7788
50 C8x C 21.2354 -15.9273
51 C8x C 20.0432 -13.8474
52 C8y C 20.3921 -20.3975
53 O1a O 21.6094 -22.4837
54 O1a O 19.1999 -18.3114
55 O1a O 26.0927 -24.2211
56 C8y C 34.2278 -15.0079
57 O1a O 33.0611 -17.1319
58 O1a O 35.4453 -12.9660
59 O1a O 34.2532 -20.5561
60 C8y C 20.0432 -16.6375
61 C8y C 18.8322 -14.5386
62 O1a O 19.1999 -21.0823
63 O1a O 35.4516 -15.7307
64 C8y C 18.8322 -15.9273
65 O1a O 20.0432 -18.0133
66 O1a O 17.6400 -13.8411
67 O1a O 17.6338 -16.6183
BOND 72
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 3 8 1 #Down
8 4 9 1
9 5 10 1
10 5 11 1 #Up
11 6 12 1
12 7 13 1 #Up
13 8 14 1
14 9 15 1
15 9 16 2
16 11 17 1
17 12 18 1
18 12 19 2
19 13 20 1
20 14 21 1
21 14 22 2
22 15 23 1
23 15 24 2
24 17 25 1
25 17 26 2
26 18 27 1
27 18 28 2
28 20 29 1
29 21 30 1
30 21 31 2
31 23 32 2
32 24 33 1
33 25 34 2
34 25 35 1
35 27 36 2
36 28 37 1
37 29 38 1
38 29 39 2
39 30 40 2
40 31 41 1
41 32 42 1
42 32 43 1
43 33 44 1
44 34 45 1
45 35 46 2
46 36 47 1
47 36 48 1
48 37 49 1
49 38 50 1
50 38 51 2
51 40 52 1
52 40 53 1
53 41 54 1
54 42 55 1
55 45 56 2
56 45 57 1
57 46 58 1
58 47 59 1
59 50 60 2
60 51 61 1
61 52 62 1
62 56 63 1
63 60 64 1
64 60 65 1
65 61 66 1
66 64 67 1
67 7 10 1
68 33 42 2
69 37 47 2
70 41 52 2
71 46 56 1
72 61 64 2
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