COMPOUND: C22659
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Entry
C22659 Compound
Name
Quillaic acid 3-O-alpha-L-rhamnosyl-1,3-(beta-D-galactosyl-1,2)-beta-D-glucuronide-28-O-alpha-L-rhamnosyl-1,2-beta-D-fucoside;
Quillaic acid 3-O-alpha-L-Rha-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA-28-O-alpha-L-Rha-(1->2)-beta-D-Fuc
Formula
C60H94O28
Exact mass
1262.5932
Mol weight
1263.3716
Structure
Mol file
KCF file
DB search
Reaction
R13158
R13160
Pathway
map00999
Biosynthesis of various plant secondary metabolites
Enzyme
2.4.1.- 2.4.2.-
LinkDB
All DBs
KCF data
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ATOM 88
1 C1y C 24.4896 -19.2824
2 C1y C 23.2931 -18.5787
3 C1y C 25.6860 -18.5787
4 O1a O 24.4896 -20.6900
5 C1y C 23.2931 -17.1711
6 O1a O 22.0967 -19.2824
7 C1y C 25.6860 -17.1711
8 O1a O 26.9527 -19.2824
9 O2x O 24.4896 -16.4674
10 C1a C 22.0967 -16.4674
11 C1y C 28.5725 -14.8125
12 C1y C 29.7603 -14.1138
13 C1y C 27.3847 -14.1138
14 O1a O 28.5725 -16.2099
15 C1y C 29.7603 -12.7165
16 O1a O 31.0179 -14.8125
17 C1y C 27.3847 -12.7165
18 O2a O 26.1270 -14.8125
19 O2x O 28.5725 -12.0178
20 C1a C 31.0179 -12.0178
21 C1y C 8.5897 -22.9873
22 C1y C 7.4019 -22.2886
23 C1y C 9.7775 -22.2886
24 O1a O 8.5897 -24.3847
25 C1y C 7.4019 -20.8912
26 O1a O 6.2141 -22.9873
27 C1y C 9.7775 -20.8912
28 O1a O 10.9653 -22.9873
29 O2x O 8.5897 -20.1925
30 C1a C 6.2141 -20.1925
31 C1y C 12.9915 -22.3585
32 C1y C 14.1793 -23.0572
33 O2x O 12.9915 -20.9611
34 C1b C 11.8037 -23.0572
35 C1y C 15.3671 -22.3585
36 O1a O 14.1793 -24.4546
37 C1y C 14.1793 -20.2624
38 O1a O 12.0832 -24.3847
39 C1y C 15.3671 -20.9611
40 O1a O 16.6247 -23.0572
41 O1a O 16.6247 -20.2624
42 C1y C 10.6858 -16.6990
43 C1y C 10.6858 -18.0964
44 O2x O 11.8037 -16.0003
45 C6a C 9.4281 -16.0702
46 C1y C 11.8037 -18.7951
47 O1a O 9.4281 -18.7951
48 C1y C 12.9915 -16.6990
49 O6a O 8.3801 -16.9785
50 O6a O 9.4281 -14.6029
51 C1y C 12.9915 -18.0964
52 O2a O 14.1793 -18.7951
53 C1z C 23.9611 -11.5985
54 C1y C 22.8432 -10.8997
55 C1y C 23.9611 -12.9959
56 C1x C 25.1489 -11.0396
57 C7a C 25.1489 -12.2972
58 C2y C 21.5855 -11.5985
59 C1x C 22.8432 -9.5723
60 C1x C 22.7733 -13.6248
61 O1a O 23.9611 -14.3235
62 C1x C 25.1489 -9.6422
63 C1z C 21.5855 -12.9261
64 C2x C 20.4676 -10.8997
65 C1z C 24.0310 -8.9435
66 C1z C 20.3977 -13.6248
67 C1a C 21.5855 -14.3235
68 C1x C 19.2099 -11.5287
69 C1a C 24.7296 -7.5461
70 C1a C 23.3323 -7.6159
71 C1y C 19.2099 -12.9261
72 C1x C 20.3977 -15.0222
73 C1a C 21.0265 -12.2274
74 C1z C 18.0920 -13.6248
75 C1x C 19.2099 -15.6510
76 C1y C 18.0920 -15.0222
77 C1x C 16.9042 -12.9261
78 C1a C 18.0920 -12.2274
79 C1z C 16.9042 -15.6510
80 C1x C 15.7164 -13.6248
81 C1y C 15.7164 -15.0222
82 C4a C 17.3234 -16.9785
83 C1a C 16.2055 -16.8388
84 O2a O 14.5286 -15.6510
85 O7a O 26.3367 -11.5985
86 O6a O 25.1489 -13.6248
87 O4a O 18.5112 -17.9567
88 O2a O 11.8037 -20.1227
BOND 97
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Up
6 3 7 1
7 3 8 1 #Down
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 #Down
16 13 17 1
17 13 18 1 #Up
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 #Down
24 22 25 1
25 22 26 1 #Up
26 23 27 1
27 23 28 1 #Down
28 25 29 1
29 25 30 1 #Down
30 27 29 1
31 31 32 1
32 31 33 1
33 31 34 1 #Up
34 32 35 1
35 32 36 1 #Up
36 33 37 1
37 34 38 1
38 35 39 1
39 35 40 1 #Up
40 39 41 1 #Down
41 37 39 1
42 42 43 1
43 42 44 1
44 42 45 1 #Up
45 43 46 1
46 43 47 1 #Down
47 44 48 1
48 45 49 1
49 45 50 2
50 46 51 1
51 51 52 1 #Down
52 48 51 1
53 53 56 1
54 53 57 1 #Up
55 54 58 1
56 54 59 1
57 55 60 1
58 55 61 1 #Down
59 56 62 1
60 58 63 1
61 58 64 2
62 59 65 1
63 63 66 1
64 63 67 1 #Down
65 64 68 1
66 65 69 1
67 65 70 1
68 66 71 1
69 66 72 1
70 66 73 1 #Up
71 71 74 1
72 72 75 1
73 74 76 1
74 74 77 1
75 74 78 1 #Up
76 76 79 1
77 77 80 1
78 79 81 1
79 79 82 1 #Down
80 79 83 1 #Up
81 81 84 1 #Up
82 60 63 1
83 62 65 1
84 68 71 1
85 75 76 1
86 80 81 1
87 57 85 1
88 53 54 1
89 57 86 2
90 53 55 1
91 82 87 2
92 48 84 1 #Up
93 37 52 1 #Up
94 46 88 1 #Up
95 27 88 1 #Up
96 17 85 1 #Down
97 7 18 1 #Up
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