Entry |
|
Name |
Pelargonidin 3-O-beta-D-sambubioside
|
Formula |
C26H29O14
|
Exact mass |
565.1557
|
Mol weight |
565.5001
|
Structure |
|
Reaction |
|
Pathway |
|
Enzyme |
|
Brite |
Lipids [BR:br08002]
PK Polyketides
PK12 Flavonoids
PK1201 Anthocyanidins
C20489 Pelargonidin 3-O-beta-D-sambubioside
Dietary phytochemicals [br08012.html]
Flavonoids
C20489
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Other DBs |
|
LinkDB |
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KCF data |
ATOM 40
1 C1y C 22.5194 -14.7336
2 O2x O 22.5194 -16.0879
3 C1x C 23.6924 -16.7652
4 C1y C 24.8654 -16.0879
5 C1y C 24.8654 -14.7336
6 C1y C 23.6924 -14.0563
7 O1a O 26.0565 -16.7758
8 O1a O 26.0565 -14.0457
9 O1a O 23.6924 -12.7021
10 C8y C 17.0809 -14.1112
11 C8y C 17.0752 -15.4707
12 C8y C 18.2649 -13.4315
13 O2x O 15.9084 -13.4201 #+
14 O2a O 18.0780 -16.9007
15 C8x C 15.8971 -16.1446
16 C8x C 19.4429 -14.1168
17 C8x C 18.2649 -12.0665
18 C8y C 14.7246 -14.0999
19 C1y C 19.4202 -18.1902
20 C8y C 14.7189 -15.4594
21 C8x C 20.6267 -13.4370
22 C8x C 19.4486 -11.3868
23 C8x C 13.5464 -13.4146
24 O2x O 19.4202 -19.5438
25 C1y C 20.5986 -17.5103
26 C8y C 13.5464 -16.1390
27 C8y C 20.6324 -12.0720
28 C8y C 12.3682 -14.0999
29 C1y C 20.5986 -20.2235
30 C1y C 21.7653 -18.1902
31 O2a O 20.6662 -16.0216
32 C8x C 12.3682 -15.4594
33 O1a O 13.5464 -17.4927
34 O1a O 21.8048 -11.3980
35 O1a O 11.1957 -13.4259
36 C1y C 21.7653 -19.5438
37 C1b C 20.5986 -21.5774
38 O1a O 22.9433 -17.5103
39 O1a O 22.9433 -20.2180
40 O1a O 19.4259 -22.2572
BOND 44
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1 #Down
8 5 8 1 #Up
9 6 9 1 #Down
10 10 11 1
11 10 12 1
12 10 13 2
13 11 14 1
14 11 15 2
15 12 16 2
16 12 17 1
17 13 18 1
18 19 14 1 #Up
19 15 20 1
20 16 21 1
21 17 22 2
22 18 23 1
23 19 24 1
24 19 25 1
25 20 26 1
26 21 27 2
27 23 28 2
28 24 29 1
29 25 30 1
30 25 31 1 #Down
31 26 32 2
32 26 33 1
33 27 34 1
34 28 35 1
35 29 36 1
36 29 37 1 #Up
37 30 38 1 #Up
38 36 39 1 #Down
39 37 40 1
40 18 20 2
41 22 27 1
42 28 32 1
43 30 36 1
44 1 31 1 #Up
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