COMPOUND: C22658
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Entry
C22658 Compound
Name
Quillaic acid 3-O-beta-D-xylosyl-1,3-(beta-D-galactosyl-1,2)-beta-D-glucuronide-28-O-alpha-L-rhamnosyl-1,2-beta-D-fucoside;
Quillaic acid 3-O-beta-D-Xyl-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA-28-O-alpha-L-Rha-(1->2)-beta-D-Fuc
Formula
C59H92O28
Exact mass
1248.5775
Mol weight
1249.34
Structure
Mol file
KCF file
DB search
Reaction
R13157
R13159
Pathway
map00999
Biosynthesis of various plant secondary metabolites
map01100
Metabolic pathways
map01110
Biosynthesis of secondary metabolites
Module
M00971
QS-7 biosynthesis, 2,3-epoxysqualene => QS-7
Enzyme
2.4.1.- 2.4.2.-
Other DBs
PubChem:
497620017
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KCF data
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ATOM 87
1 C1y C 24.1556 -19.0668
2 C1y C 22.9274 -18.3565
3 C1y C 25.3667 -18.3565
4 O1a O 24.1556 -20.4698
5 C1y C 22.9274 -16.9651
6 O1a O 21.7280 -19.0668
7 C1y C 25.3667 -16.9651
8 O1a O 26.5776 -19.0668
9 O2x O 24.1556 -16.2722
10 C1a C 21.7222 -16.2665
11 C1y C 28.6924 -15.0097
12 C1y C 29.8146 -14.3084
13 C1y C 27.5000 -14.3084
14 O1a O 28.6924 -16.4125
15 C1y C 29.8146 -12.9056
16 O1a O 31.0771 -15.0097
17 C1y C 27.5000 -12.9056
18 O2a O 26.2375 -15.0097
19 O2x O 28.6924 -12.2042
20 C1a C 31.0771 -12.2042
21 C1y C 8.6327 -22.7952
22 C1y C 9.8250 -22.0938
23 C1y C 7.4403 -22.0938
24 O1a O 8.6327 -24.1980
25 C1y C 9.8250 -20.6910
26 O1a O 11.0174 -22.7952
27 C1x C 7.4403 -20.6910
28 O1a O 6.2479 -22.7952
29 O2x O 8.6327 -19.9896
30 C1y C 12.9813 -22.3042
31 C1y C 14.1736 -23.0056
32 O2x O 12.9813 -20.9716
33 C1b C 11.7188 -23.0056
34 C1y C 15.2959 -22.3042
35 O1a O 14.1736 -24.4084
36 C1y C 14.1736 -20.2702
37 O1a O 11.9993 -24.4084
38 C1y C 15.2959 -20.9716
39 O1a O 16.4882 -23.0056
40 O1a O 16.4882 -20.2702
41 C1y C 10.5965 -16.6931
42 C1y C 10.5965 -18.0257
43 O2x O 11.7889 -15.9917
44 C6a C 9.3340 -16.0618
45 C1y C 11.7889 -18.7271
46 O1a O 9.3340 -18.7271
47 C1y C 12.9813 -16.6931
48 O6a O 8.2820 -16.9736
49 O6a O 9.3340 -14.6591
50 C1y C 12.9813 -18.0257
51 O2a O 14.1736 -18.7271
52 C1z C 23.8528 -11.6431
53 C1y C 22.7306 -10.9417
54 C1y C 23.8528 -13.0459
55 C1x C 25.1153 -10.9417
56 C7a C 25.0452 -12.3445
57 C2y C 21.4681 -11.6431
58 C1x C 22.7306 -9.5389
59 C1x C 22.6605 -13.6771
60 O1a O 23.8528 -14.3785
61 C1x C 25.1153 -9.6090
62 C1z C 21.4681 -12.9757
63 C2x C 20.3459 -10.9417
64 C1z C 23.9230 -8.9778
65 C1z C 20.3459 -13.6771
66 C1a C 21.4681 -14.3785
67 C1x C 19.1535 -11.5729
68 C1a C 24.6244 -7.5750
69 C1a C 23.2216 -7.6452
70 C1y C 19.1535 -12.9757
71 C1x C 20.3459 -15.0799
72 C1a C 20.9070 -12.2743
73 C1z C 18.0313 -13.6771
74 C1x C 19.1535 -15.6410
75 C1y C 18.0313 -15.0799
76 C1x C 16.8389 -12.9757
77 C1a C 18.0313 -12.2743
78 C1z C 16.8389 -15.7111
79 C1x C 15.6466 -13.6771
80 C1y C 15.6466 -15.0799
81 C4a C 17.2598 -16.9736
82 C1a C 16.1375 -16.8334
83 O2a O 14.4542 -15.6410
84 O7a O 26.2375 -11.6431
85 O6a O 25.0452 -13.6771
86 O4a O 18.4521 -17.8854
87 O2a O 11.7889 -20.1299
BOND 96
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 #Up
24 22 25 1
25 22 26 1 #Down
26 23 27 1
27 23 28 1 #Down
28 25 29 1
29 27 29 1
30 30 31 1
31 30 32 1
32 30 33 1 #Up
33 31 34 1
34 31 35 1 #Up
35 32 36 1
36 33 37 1
37 34 38 1
38 34 39 1 #Up
39 38 40 1 #Down
40 36 38 1
41 41 42 1
42 41 43 1
43 41 44 1 #Up
44 42 45 1
45 42 46 1 #Down
46 43 47 1
47 44 48 1
48 44 49 2
49 45 50 1
50 50 51 1 #Down
51 47 50 1
52 52 55 1
53 52 56 1 #Up
54 53 57 1
55 53 58 1
56 54 59 1
57 54 60 1 #Down
58 55 61 1
59 57 62 1
60 57 63 2
61 58 64 1
62 62 65 1
63 62 66 1 #Down
64 63 67 1
65 64 68 1
66 64 69 1
67 65 70 1
68 65 71 1
69 65 72 1 #Up
70 70 73 1
71 71 74 1
72 73 75 1
73 73 76 1
74 73 77 1 #Up
75 75 78 1
76 76 79 1
77 78 80 1
78 78 81 1 #Down
79 78 82 1 #Up
80 80 83 1 #Up
81 59 62 1
82 61 64 1
83 67 70 1
84 74 75 1
85 79 80 1
86 56 84 1
87 52 53 1
88 56 85 2
89 52 54 1
90 81 86 2
91 47 83 1 #Up
92 36 51 1 #Up
93 45 87 1 #Up
94 25 87 1 #Up
95 17 84 1 #Down
96 7 18 1 #Up
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