COMPOUND: C22657
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Entry
C22657 Compound
Name
Quillaic acid 3-O-alpha-L-rhamnosyl-1,3-(beta-D-galactosyl-1,2)-beta-D-glucuronide-28-O-beta-D-fucoside;
Quillaic acid 3-O-alpha-L-Rha-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA-28-O-beta-D-Fuc
Formula
C54H84O24
Exact mass
1116.5353
Mol weight
1117.2304
Structure
Mol file
KCF file
DB search
Reaction
R13156
R13158
Pathway
map00999
Biosynthesis of various plant secondary metabolites
Enzyme
2.4.1.-
LinkDB
All DBs
KCF data
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ATOM 78
1 C1y C 30.9400 -14.7700
2 C1y C 32.1300 -14.0700
3 C1y C 29.7500 -14.0700
4 O1a O 30.9400 -16.1700
5 C1y C 32.1300 -12.6700
6 O1a O 33.3900 -14.7700
7 C1y C 29.7500 -12.6700
8 O1a O 28.4900 -14.7700
9 O2x O 30.9400 -11.9700
10 C1a C 33.3900 -11.9700
11 C1y C 10.9200 -22.9600
12 C1y C 9.7300 -22.2600
13 C1y C 12.1100 -22.2600
14 O1a O 10.9200 -24.3600
15 C1y C 9.7300 -20.8600
16 O1a O 8.5400 -22.9600
17 C1y C 12.1100 -20.8600
18 O1a O 13.3000 -22.9600
19 O2x O 10.9200 -20.1600
20 C1a C 8.5400 -20.1600
21 C1y C 15.3300 -22.3300
22 C1y C 16.5200 -23.0300
23 O2x O 15.3300 -20.9300
24 C1b C 14.1400 -23.0300
25 C1y C 17.7100 -22.3300
26 O1a O 16.5200 -24.4300
27 C1y C 16.5200 -20.2300
28 O1a O 14.4200 -24.3600
29 C1y C 17.7100 -20.9300
30 O1a O 18.9700 -23.0300
31 O1a O 18.9700 -20.2300
32 C1y C 13.0200 -16.6600
33 C1y C 13.0200 -18.0600
34 O2x O 14.1400 -15.9600
35 C6a C 11.7600 -16.0300
36 C1y C 14.1400 -18.7600
37 O1a O 11.7600 -18.7600
38 C1y C 15.3300 -16.6600
39 O6a O 10.7100 -16.9400
40 O6a O 11.7600 -14.5600
41 C1y C 15.3300 -18.0600
42 O2a O 16.5200 -18.7600
43 C1z C 26.3200 -11.5500
44 C1y C 25.2000 -10.9200
45 C1y C 26.3200 -12.9500
46 C1x C 27.5100 -10.9900
47 C7a C 27.5100 -12.2500
48 C2y C 23.9400 -11.5500
49 C1x C 25.2000 -9.5200
50 C1x C 25.1300 -13.5800
51 O1a O 26.3200 -14.2800
52 C1x C 27.5100 -9.5900
53 C1z C 23.9400 -12.8800
54 C2x C 22.8200 -10.9200
55 C1z C 26.3900 -8.8900
56 C1z C 22.7500 -13.5800
57 C1a C 23.9400 -14.2800
58 C1x C 21.5600 -11.4800
59 C1a C 27.0900 -7.4900
60 C1a C 25.6900 -7.5600
61 C1y C 21.5600 -12.8800
62 C1x C 22.7500 -14.9800
63 C1a C 23.3800 -12.1800
64 C1z C 20.4400 -13.5800
65 C1x C 21.5600 -15.6100
66 C1y C 20.4400 -14.9800
67 C1x C 19.2500 -12.8800
68 C1a C 20.4400 -12.1800
69 C1z C 19.2500 -15.6100
70 C1x C 18.0600 -13.5800
71 C1y C 18.0600 -14.9800
72 C4a C 19.6700 -16.9400
73 C1a C 18.5500 -16.8000
74 O2a O 16.8700 -15.6100
75 O7a O 28.7000 -11.5500
76 O6a O 27.5100 -13.5800
77 O4a O 20.8600 -17.9200
78 O2a O 14.1400 -20.0900
BOND 86
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 3 8 1 #Up
8 5 9 1
9 5 10 1 #Down
10 7 9 1
11 11 12 1
12 11 13 1
13 11 14 1 #Down
14 12 15 1
15 12 16 1 #Up
16 13 17 1
17 13 18 1 #Down
18 15 19 1
19 15 20 1 #Down
20 17 19 1
21 21 22 1
22 21 23 1
23 21 24 1 #Up
24 22 25 1
25 22 26 1 #Up
26 23 27 1
27 24 28 1
28 25 29 1
29 25 30 1 #Up
30 29 31 1 #Down
31 27 29 1
32 32 33 1
33 32 34 1
34 32 35 1 #Up
35 33 36 1
36 33 37 1 #Down
37 34 38 1
38 35 39 1
39 35 40 2
40 36 41 1
41 41 42 1 #Down
42 38 41 1
43 43 46 1
44 43 47 1 #Up
45 44 48 1
46 44 49 1
47 45 50 1
48 45 51 1 #Down
49 46 52 1
50 48 53 1
51 48 54 2
52 49 55 1
53 53 56 1
54 53 57 1 #Down
55 54 58 1
56 55 59 1
57 55 60 1
58 56 61 1
59 56 62 1
60 56 63 1 #Up
61 61 64 1
62 62 65 1
63 64 66 1
64 64 67 1
65 64 68 1 #Up
66 66 69 1
67 67 70 1
68 69 71 1
69 69 72 1 #Down
70 69 73 1 #Up
71 71 74 1 #Up
72 50 53 1
73 52 55 1
74 58 61 1
75 65 66 1
76 70 71 1
77 47 75 1
78 43 44 1
79 47 76 2
80 43 45 1
81 72 77 2
82 38 74 1 #Up
83 27 42 1 #Up
84 36 78 1 #Up
85 17 78 1 #Up
86 7 75 1 #Down
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