Entry |
|
Name |
Kandelin A-1;
Cinchonain-1a-(4beta->8)-catechin
|
Formula |
C39H32O15
|
Exact mass |
740.1741
|
Mol weight |
740.6624
|
Structure |
|
Brite |
Lipids [BR:br08002]
PK Polyketides
PK12 Flavonoids
PK1203 Proanthocyanidins
C10233 Kandelin A-1
Phytochemical compounds [BR:br08003]
Flavonoids
Complex flavonoids
Proanthocyanidins
C10233 Kandelin A-1
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 54
1 C8y C 22.8808 -16.4326
2 C8y C 22.8751 -17.8261
3 C8y C 21.6742 -15.7389
4 O2x O 24.0936 -15.7272
5 C1y C 24.0877 -18.5315
6 C8y C 21.6682 -18.5257
7 C1y C 21.6799 -14.3454
8 C8y C 20.4614 -16.4268
9 C1y C 25.3062 -16.4268
10 C1y C 25.3062 -17.8261
11 C8x C 20.4556 -17.8202
12 C1x C 20.4790 -13.6400
13 O7x O 19.2545 -15.7272
14 O1a O 26.5190 -18.5372
15 C7x C 19.2662 -14.3337
16 O6a O 18.0594 -13.6167
17 C8y C 22.8920 -13.6549
18 C8x C 22.9101 -12.2524
19 C8x C 24.1110 -14.3630
20 C8y C 24.1286 -11.5587
21 C8x C 25.3295 -13.6691
22 C8y C 25.3355 -12.2641
23 O1a O 24.1344 -10.1652
24 O1a O 26.5597 -11.5761
25 C8y C 26.5141 -15.7292
26 C8x C 27.7316 -16.4326
27 C8x C 26.5190 -14.3337
28 C8y C 28.9384 -15.7389
29 C8x C 27.7375 -13.6283
30 C8y C 28.9443 -14.3337
31 O1a O 30.1569 -16.4326
32 O1a O 30.1569 -13.6341
33 C8y C 24.0862 -19.9263
34 C8y C 25.3005 -20.6304
35 C8y C 22.8692 -20.6304
36 C8y C 25.2945 -22.0296
37 O2x O 26.5190 -19.9365
38 C8x C 22.8692 -22.0296
39 C1x C 26.5073 -22.7409
40 C8y C 24.0877 -22.7350
41 C1y C 27.7258 -20.6420
42 C1y C 27.7199 -22.0413
43 O1a O 24.0936 -24.1400
44 O1a O 28.9268 -22.7526
45 C8y C 28.9372 -19.9504
46 C8x C 30.1453 -20.6537
47 C8x C 28.9443 -18.5489
48 C8y C 31.3638 -19.9598
49 C8x C 30.1569 -17.8494
50 C8y C 31.3695 -18.5606
51 O1a O 32.5764 -20.6654
52 O1a O 32.5881 -17.8609
53 O1a O 21.6610 -20.0734
54 O1a O 20.4541 -19.2149
BOND 61
1 9 25 1 #Down
2 5 10 1
3 6 11 2
4 7 12 1
5 8 13 1
6 10 14 1 #Down
7 12 15 1
8 25 26 2
9 25 27 1
10 26 28 1
11 27 29 2
12 28 30 2
13 28 31 1
14 30 32 1
15 29 30 1
16 15 16 2
17 5 33 1 #Up
18 8 11 1
19 9 10 1
20 13 15 1
21 7 17 1 #Down
22 1 2 2
23 1 3 1
24 1 4 1
25 2 5 1
26 2 6 1
27 3 7 1
28 3 8 2
29 33 34 1
30 33 35 2
31 34 36 2
32 34 37 1
33 35 38 1
34 36 39 1
35 36 40 1
36 37 41 1
37 39 42 1
38 40 43 1
39 42 44 1 #Up
40 38 40 2
41 41 42 1
42 17 18 1
43 41 45 1 #Down
44 17 19 2
45 18 20 2
46 19 21 1
47 20 22 1
48 20 23 1
49 22 24 1
50 21 22 2
51 45 46 2
52 45 47 1
53 46 48 1
54 47 49 2
55 48 50 2
56 48 51 1
57 50 52 1
58 49 50 1
59 35 53 1
60 4 9 1
61 6 54 1
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