| | COMPOUND: C10220 | |
Entry |
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Name |
3,5-Di-O-galloyl-4-O-digalloylquinic acid
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Formula |
C35H28O22
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Exact mass |
800.1072
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Mol weight |
800.5836
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Structure |
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Brite |
Phytochemical compounds [BR:br08003]
Others
Tannins and galloyl derivatives
Ellagitannins
C10220 3,5-Di-O-galloyl-4-O-digalloylquinic acid
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Other DBs |
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KCF data |
ATOM 57
1 O7a O 30.6862 -15.4648
2 C7a C 32.1147 -16.2550
3 C8y C 32.1091 -17.6539
4 O6a O 33.3290 -15.5604
5 C8x C 30.8980 -18.3382
6 C8y C 30.8922 -19.7369
7 C8y C 32.1008 -20.4415
8 C8y C 33.3151 -19.7469
9 C8x C 33.3208 -18.3480
10 C7a C 24.7223 -14.8528
11 C8y C 23.5110 -15.5531
12 O6a O 24.7416 -13.4591
13 C8x C 22.3009 -14.8396
14 C8x C 23.5057 -16.9458
15 C8y C 21.0890 -15.5387
16 C8y C 22.2909 -17.6398
17 C8y C 21.0812 -16.9410
18 O1a O 19.8764 -14.8350
19 O1a O 22.2860 -19.0470
20 O1a O 19.8664 -17.6351
21 O7a O 25.8497 -15.4473
22 C1z C 28.2761 -12.6599
23 C1x C 27.0618 -13.3544
24 C1y C 27.0575 -14.7559
25 C1y C 28.2641 -15.4565
26 C1y C 29.4784 -14.7620
27 C1x C 29.4862 -13.3668
28 C6a C 28.2824 -11.2611
29 O7a O 28.2593 -16.8554
30 O1a O 27.0353 -12.0610
31 O6a O 27.0742 -10.5560
32 O6a O 29.4972 -10.5670
33 C7a C 27.0457 -17.5510
34 C8y C 27.0411 -18.9496
35 C8x C 25.8323 -19.6421
36 C8y C 25.8275 -21.0411
37 C8y C 27.0367 -21.7445
38 C8y C 28.2504 -21.0491
39 C8x C 28.2551 -19.6503
40 O6a O 25.8365 -16.8474
41 O1a O 29.4597 -21.7525
42 O1a O 27.0321 -23.1433
43 O7a O 24.6138 -21.7364
44 O1a O 29.6779 -20.4315
45 O1a O 32.0952 -21.8403
46 O1a O 34.5237 -20.4513
47 C7a C 23.4047 -21.0329
48 C8y C 22.1909 -21.7284
49 O6a O 23.4092 -19.6342
50 C8x C 20.9903 -21.0246
51 C8y C 19.7763 -21.7199
52 C8y C 19.8418 -23.1190
53 C8y C 20.9810 -23.8224
54 C8x C 22.1948 -23.1270
55 O1a O 20.9762 -25.2212
56 O1a O 18.5578 -23.8144
57 O1a O 18.5673 -21.0167
BOND 61
1 22 28 1 #Up
2 9 3 1
3 25 29 1 #Down
4 24 21 1 #Down
5 2 3 1
6 22 30 1 #Down
7 21 10 1
8 28 31 1
9 10 11 1
10 28 32 2
11 10 12 2
12 29 33 1
13 11 13 1
14 33 34 1
15 11 14 2
16 13 15 2
17 14 16 1
18 15 17 1
19 15 18 1
20 34 35 2
21 35 36 1
22 36 37 2
23 37 38 1
24 38 39 2
25 39 34 1
26 16 19 1
27 33 40 2
28 17 20 1
29 38 41 1
30 16 17 2
31 37 42 1
32 1 2 1
33 36 43 1
34 2 4 2
35 6 44 1
36 7 45 1
37 3 5 2
38 8 46 1
39 5 6 1
40 43 47 1
41 6 7 2
42 47 48 1
43 7 8 1
44 47 49 2
45 22 23 1
46 23 24 1
47 24 25 1
48 25 26 1
49 26 27 1
50 48 50 2
51 50 51 1
52 51 52 2
53 52 53 1
54 53 54 2
55 54 48 1
56 27 22 1
57 53 55 1
58 26 1 1 #Up
59 52 56 1
60 8 9 2
61 51 57 1
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