| Entry |
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| Name |
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
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| Formula |
C30H27O13
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| Exact mass |
595.1452
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| Mol weight |
595.5276
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| Structure |
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| Reaction |
R07873 R07875
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| Pathway |
| map00942 | Anthocyanin biosynthesis |
| map01110 | Biosynthesis of secondary metabolites |
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| Enzyme |
2.3.1.215 2.4.1.-
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| Brite |
Lipids [BR:br08002]
PK Polyketides
PK12 Flavonoids
PK1201 Anthocyanidins
C16297 Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
Phytochemical compounds [BR:br08003]
Flavonoids
Flavonoids
Anthocyanidins and anthocyanins
C16297 Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
Glycosides [BR:br08021]
O-glycosides
Anthocyanin glycosides
Glycosylated pelargonidin
C16297 Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
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| Other DBs |
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| KCF data |
ATOM 43
1 C8y C 34.9300 -27.5800
2 C8y C 34.9300 -26.1800
3 C8x C 33.7400 -25.4800
4 C8y C 32.4800 -26.1800
5 C8x C 32.4800 -27.5800
6 C8y C 33.7400 -28.2800
7 C8x C 36.0500 -28.2800
8 C8y C 37.3100 -27.5800
9 C8y C 37.3100 -26.1800
10 O2x O 36.0500 -25.4800 #+
11 O1a O 33.7400 -29.6800
12 O1a O 31.2900 -25.4800
13 C8y C 38.5000 -25.4800
14 C8x C 39.6900 -26.1800
15 C8x C 41.0200 -25.4800
16 C8y C 41.0200 -24.0800
17 C8x C 39.7600 -23.3800
18 C8x C 38.5000 -24.0800
19 O1a O 42.2100 -23.3800
20 O2a O 38.5000 -28.2800
21 C1y C 39.6900 -28.9800
22 C1y C 39.6900 -30.4500
23 C1y C 40.8800 -31.1500
24 C1y C 42.1400 -30.4500
25 C1y C 42.1400 -28.9800
26 O2x O 40.8800 -28.2800
27 C1b C 43.3300 -28.2800
28 O1a O 40.8800 -32.5500
29 O1a O 38.4300 -31.1500
30 O1a O 43.3300 -31.1500
31 O7a O 44.5200 -28.9800
32 C7a C 45.7100 -28.3500
33 C2b C 46.9000 -29.0500
34 C2b C 48.1600 -28.3500
35 C8y C 49.3500 -29.0500
36 O6a O 45.7100 -26.9500
37 C8x C 49.3500 -30.4500
38 C8x C 50.5400 -31.1500
39 C8y C 51.7300 -30.4500
40 C8y C 51.7300 -29.0500
41 C8x C 50.5400 -28.3500
42 O1a O 52.9900 -31.1500
43 O1a O 52.9453 -28.3549
BOND 47
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 1 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 2 10 1
12 6 11 1
13 4 12 1
14 9 13 1
15 13 14 2
16 14 15 1
17 15 16 2
18 16 17 1
19 17 18 2
20 13 18 1
21 16 19 1
22 8 20 1
23 21 20 1 #Down
24 21 22 1
25 22 23 1
26 23 24 1
27 24 25 1
28 25 26 1
29 21 26 1
30 25 27 1 #Down
31 23 28 1 #Down
32 22 29 1 #Up
33 24 30 1 #Up
34 27 31 1
35 31 32 1
36 32 33 1
37 33 34 2
38 34 35 1
39 32 36 2
40 35 37 2
41 37 38 1
42 38 39 2
43 39 40 1
44 40 41 2
45 35 41 1
46 39 42 1
47 40 43 1
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