COMPOUND: C10500
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Entry
C10500 Compound
Name
1,3,4,5-Tetracaffeoylquinic acid
Formula
C43H36O18
Exact mass
840.1902
Mol weight
840.73
Structure
Mol file
KCF file
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CAS:
158364-86-4
PubChem:
12683
ChEBI:
512
KNApSAcK:
C00002782
NIKKAJI:
J1.086.155A
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KCF data
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ATOM 61
1 C2b C 23.8132 -21.8998
2 C7a C 25.0867 -21.2079
3 O6a O 26.2201 -21.8998
4 O7a O 25.0802 -19.6407
5 O6a O 26.2741 -23.2272
6 C7a C 27.4775 -22.5355
7 C2b C 28.6809 -23.2272
8 C2b C 29.8843 -22.5355
9 C8y C 31.0947 -23.2272
10 C8x C 31.0879 -24.6102
11 C8x C 32.2913 -25.3091
12 C8y C 33.4947 -24.6102
13 C8y C 33.4947 -23.2194
14 C8x C 32.2913 -22.5277
15 O1a O 34.6981 -22.5277
16 O1a O 34.6981 -25.3091
17 C6a C 27.4784 -15.4463
18 O6a O 28.6819 -14.7474
19 O6a O 26.2750 -14.7474
20 C1y C 27.4899 -19.6524
21 C1y C 28.7019 -18.9583
22 C1y C 26.2895 -18.9395
23 O7a O 27.4841 -21.0410
24 C1x C 28.7077 -17.5697
25 O7a O 29.9023 -19.6641
26 C1x C 26.2955 -17.5451
27 C1z C 27.5016 -16.8696
28 C7a C 31.1026 -18.9583
29 O7a O 26.1084 -15.9046
30 C2b C 32.2969 -19.6582
31 O6a O 31.0967 -17.5697
32 C7a C 24.9023 -15.2105
33 C2b C 33.5032 -18.9583
34 C2b C 23.7091 -15.9046
35 O6a O 24.9023 -13.8161
36 C8y C 34.7035 -19.6582
37 C2b C 22.5029 -15.2105
38 C8x C 35.9154 -18.9640
39 C8x C 34.6978 -21.0469
40 C8y C 21.3143 -15.9046
41 C8y C 37.1087 -19.6698
42 C8x C 35.8910 -21.7468
43 C8x C 20.1010 -15.2105
44 C8x C 21.3143 -17.2991
45 C8y C 37.1029 -21.0586
46 O1a O 38.3207 -18.9757
47 C8y C 18.9020 -15.9046
48 C8x C 20.1010 -17.9932
49 O1a O 38.3033 -21.7585
50 C8y C 18.9020 -17.2991
51 O1a O 17.6957 -15.2047
52 O1a O 17.6957 -17.9932
53 C2b C 22.6098 -21.2079
54 C8y C 21.4064 -21.8998
55 C8x C 20.1961 -21.2075
56 C8y C 18.9927 -21.8994
57 C8y C 18.9927 -23.2901
58 C8x C 20.1961 -23.9889
59 C8x C 21.4066 -23.2901
60 O1a O 17.7893 -21.2075
61 O1a O 17.7893 -23.9889
BOND 65
1 12 13 1
2 13 14 2
3 14 9 1
4 7 8 2
5 13 15 1
6 12 16 1
7 8 9 1
8 2 3 2
9 20 21 1
10 20 22 1
11 20 23 1 #Down
12 21 24 1
13 21 25 1 #Up
14 22 26 1
15 22 4 1 #Down
16 24 27 1
17 25 28 1
18 27 29 1 #Down
19 28 30 1
20 28 31 2
21 29 32 1
22 30 33 2
23 32 34 1
24 32 35 2
25 33 36 1
26 34 37 2
27 36 38 1
28 36 39 2
29 37 40 1
30 38 41 2
31 39 42 1
32 40 43 1
33 40 44 2
34 41 45 1
35 41 46 1
36 43 47 2
37 44 48 1
38 45 49 1
39 47 50 1
40 47 51 1
41 50 52 1
42 26 27 1
43 42 45 2
44 48 50 2
45 27 17 1 #Up
46 23 6 1
47 17 18 1
48 1 53 2
49 5 6 2
50 53 54 1
51 17 19 2
52 1 2 1
53 6 7 1
54 2 4 1
55 9 10 2
56 54 55 1
57 55 56 2
58 56 57 1
59 57 58 2
60 58 59 1
61 59 54 2
62 10 11 1
63 56 60 1
64 11 12 2
65 57 61 1
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