COMPOUND: C22654
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Entry
C22654 Compound
Name
Quillaic acid 3-O-beta-D-xylosyl-1,3-(beta-D-galactosyl-1,2)-beta-D-glucuronide;
Quillaic acid 3-O-beta-D-Xyl-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA
Formula
C47H72O20
Exact mass
956.4617
Mol weight
957.0626
Structure
Mol file
KCF file
DB search
Reaction
R13153
R13155
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
2.4.2.-
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All DBs
KCF data
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ATOM 67
1 C1y C 9.2047 -22.9559
2 C1y C 10.4200 -22.2605
3 C1y C 7.9893 -22.2605
4 O1a O 9.2047 -24.3580
5 C1y C 10.4200 -20.8642
6 O1a O 11.6354 -22.9559
7 C1x C 7.9893 -20.8642
8 O1a O 6.7799 -22.9559
9 O2x O 9.2047 -20.1630
10 C1y C 14.2981 -22.4284
11 C1y C 15.4896 -23.1293
12 O2x O 14.2280 -21.0266
13 C1b C 13.0365 -23.1293
14 C1y C 16.6811 -22.4284
15 O1a O 15.4896 -24.5310
16 C1y C 15.4896 -20.3257
17 O1a O 13.3168 -24.5310
18 C1y C 16.6811 -21.0266
19 O1a O 17.8726 -23.1293
20 O1a O 17.8726 -20.3257
21 C1y C 11.9151 -16.7512
22 C1y C 11.9151 -18.0829
23 O2x O 13.1066 -16.0503
24 C6a C 10.6535 -16.1204
25 C1y C 13.1066 -18.7838
26 O1a O 10.6535 -18.7838
27 C1y C 14.2981 -16.7512
28 O6a O 9.6021 -17.0316
29 O6a O 10.6535 -14.6485
30 C1y C 14.2981 -18.0829
31 O2a O 15.4896 -18.7838
32 C1z C 25.3020 -11.6347
33 C1y C 24.1806 -10.9338
34 C1y C 25.3020 -13.0365
35 C1x C 26.5636 -10.9338
36 C6a C 26.4935 -12.3356
37 C2y C 22.9190 -11.6347
38 C1x C 24.1806 -9.5321
39 C1x C 24.1105 -13.6673
40 O1a O 25.3020 -14.3682
41 C1x C 26.5636 -9.6021
42 C1z C 22.9190 -12.9664
43 C2x C 21.7976 -10.9338
44 C1z C 25.3721 -8.9013
45 C1z C 21.7275 -13.6673
46 C1a C 22.9190 -14.3682
47 C1x C 20.5360 -11.5646
48 C1a C 26.0730 -7.4995
49 C1a C 24.6712 -7.5696
50 C1y C 20.5360 -12.9664
51 C1x C 21.7275 -15.0691
52 C1a C 22.3583 -12.2655
53 C1z C 19.4146 -13.6673
54 C1x C 20.5360 -15.6999
55 C1y C 19.4146 -15.0691
56 C1x C 18.2231 -12.9664
57 C1a C 19.4146 -12.2655
58 C1z C 18.2231 -15.6999
59 C1x C 17.0316 -13.6673
60 C1y C 17.0316 -15.0691
61 C4a C 18.6436 -17.0316
62 C1a C 17.5222 -16.8914
63 O2a O 15.8400 -15.6999
64 O6a O 27.6850 -11.6347
65 O6a O 26.4935 -13.6673
66 O4a O 19.8351 -17.9427
67 O2a O 13.1066 -20.1838
BOND 74
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 3 8 1 #Down
8 5 9 1
9 7 9 1
10 10 11 1
11 10 12 1
12 10 13 1 #Up
13 11 14 1
14 11 15 1 #Up
15 12 16 1
16 13 17 1
17 14 18 1
18 14 19 1 #Up
19 18 20 1 #Down
20 16 18 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 24 28 1
28 24 29 2
29 25 30 1
30 30 31 1 #Down
31 27 30 1
32 32 35 1
33 32 36 1 #Up
34 33 37 1
35 33 38 1
36 34 39 1
37 34 40 1 #Down
38 35 41 1
39 37 42 1
40 37 43 2
41 38 44 1
42 42 45 1
43 42 46 1 #Down
44 43 47 1
45 44 48 1
46 44 49 1
47 45 50 1
48 45 51 1
49 45 52 1 #Up
50 50 53 1
51 51 54 1
52 53 55 1
53 53 56 1
54 53 57 1 #Up
55 55 58 1
56 56 59 1
57 58 60 1
58 58 61 1 #Down
59 58 62 1 #Up
60 60 63 1 #Up
61 39 42 1
62 41 44 1
63 47 50 1
64 54 55 1
65 59 60 1
66 36 64 1
67 32 33 1
68 36 65 2
69 32 34 1
70 61 66 2
71 27 63 1 #Up
72 16 31 1 #Up
73 25 67 1 #Up
74 5 67 1 #Up
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