Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036957)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:11:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036957 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309282D
121133 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036957
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamno...
245257 0 0 0 0 0 0 0 0999 V2000
-1.3411 -5.0506 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0670 -1.4911 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -0.3207 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 -0.0665 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 1.0120 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5648 2.4969 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0023 -1.0329 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 -0.9003 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0926 0.0848 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3148 -1.0876 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5474 0.4227 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3826 0.3592 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2846 3.1931 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9233 1.3079 -4.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3727 0.5196 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1745 1.9150 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3441 2.6011 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1233 3.3722 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4581 2.0756 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3888 4.2883 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4241 3.4518 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2402 4.6836 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9395 3.0476 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4598 1.6613 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2091 0.5604 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9626 2.2811 5.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2044 1.7473 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4634 4.3034 3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5673 0.5168 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0920 -1.0116 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8827 -2.6249 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4369 -5.2370 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1632 -4.2990 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7030 -4.5442 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5720 -4.7421 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9758 -3.1063 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3452 -3.3151 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8579 -1.5615 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4603 -1.0453 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5075 -2.1472 3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6168 3.6470 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 3.0916 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 1.9932 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0014 2.7708 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 1.2861 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 3.8896 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 3.5496 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 3.7107 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 3.3007 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 0.8996 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 1.3223 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 2.6714 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 1.3872 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 1.9490 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 3.1098 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 2.3153 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 3.5247 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3402 4.7107 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4942 5.2421 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
33 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
39 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
29 64 1 0
64 65 1 0
64 66 1 0
66 67 2 0
64 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 1 0
9 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
84 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
99102 1 0
102103 1 0
102104 1 0
104105 1 0
104106 1 0
106107 1 0
95108 1 0
108109 1 0
78110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
114116 1 0
116117 1 0
116118 1 0
118119 1 0
118120 1 0
120121 1 0
110 5 1 0
120112 1 0
20 13 1 0
73 21 1 0
108 80 1 0
76 13 1 0
93 86 1 0
106 97 1 0
71 24 1 0
68 25 1 0
51 31 1 0
62 53 1 0
49 41 1 0
1122 1 0
1123 1 0
1124 1 0
5125 1 0
6126 1 0
7127 1 0
7128 1 0
7129 1 0
9130 1 0
14131 1 0
14132 1 0
15133 1 0
15134 1 0
17135 1 0
17136 1 0
17137 1 0
18138 1 0
18139 1 0
18140 1 0
19141 1 0
19142 1 0
20143 1 0
22144 1 0
23145 1 0
23146 1 0
24147 1 0
26148 1 0
26149 1 0
26150 1 0
27151 1 0
27152 1 0
28153 1 0
28154 1 0
29155 1 0
31156 1 0
33157 1 0
36158 1 0
37159 1 0
38160 1 0
39161 1 0
41162 1 0
43163 1 0
44164 1 0
44165 1 0
44166 1 0
45167 1 0
46168 1 0
47169 1 0
48170 1 0
49171 1 0
50172 1 0
51173 1 0
53174 1 0
55175 1 0
56176 1 0
56177 1 0
57178 1 0
58179 1 0
59180 1 0
60181 1 0
61182 1 0
62183 1 0
63184 1 0
65185 1 0
65186 1 0
65187 1 0
66188 1 0
68189 1 0
69190 1 0
69191 1 0
70192 1 0
70193 1 0
72194 1 0
72195 1 0
72196 1 0
74197 1 0
74198 1 0
74199 1 0
75200 1 0
75201 1 0
76202 1 0
77203 1 0
78204 1 0
80205 1 0
82206 1 0
83207 1 0
83208 1 0
83209 1 0
84210 1 0
86211 1 0
88212 1 0
88213 1 0
89214 1 0
90215 1 0
91216 1 0
92217 1 0
93218 1 0
94219 1 0
95220 1 0
97221 1 0
99222 1 0
100223 1 0
100224 1 0
101225 1 0
102226 1 0
103227 1 0
104228 1 0
105229 1 0
106230 1 0
107231 1 0
108232 1 0
109233 1 0
110234 1 0
112235 1 0
114236 1 0
115237 1 0
115238 1 0
115239 1 0
116240 1 0
117241 1 0
118242 1 0
119243 1 0
120244 1 0
121245 1 0
M END
3D SDF for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309282D
121133 0 0 0 0 999 V2000
-5.4468 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2715 -1.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3775 2.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4136 -1.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1281 -1.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 3.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0860 3.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 -1.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2702 2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2702 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 4.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 -2.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5570 5.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2715 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5571 2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8426 -1.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2715 6.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 4.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -2.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1613 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9860 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9860 5.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 5.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1613 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9860 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 6.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -3.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9860 4.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2716 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1281 5.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1281 3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5570 3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1281 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1281 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4136 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2715 4.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6992 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2702 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2715 6.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
HMDB0036957
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C79H124O42/c1-26-40(86)45(91)50(96)66(106-26)115-58-54(100)60(64(102)103)117-72(62(58)119-69-53(99)48(94)44(90)35(23-81)112-69)113-39-15-16-75(8)36(76(39,9)25-82)14-17-77(10)37(75)13-12-31-32-20-74(6,7)18-19-79(32,38(85)21-78(31,77)11)73(104)121-71-63(61(57(29(4)109-71)110-30(5)83)118-67-51(97)46(92)41(87)27(2)107-67)120-70-55(101)59(116-68-52(98)47(93)43(89)34(22-80)111-68)56(28(3)108-70)114-65-49(95)42(88)33(84)24-105-65/h12,25-29,32-63,65-72,80-81,84-101H,13-24H2,1-11H3,(H,102,103)
> <INCHI_KEY>
FPKFGFGFNVQYEC-UHFFFAOYSA-N
> <FORMULA>
C79H124O42
> <MOLECULAR_WEIGHT>
1745.8047
> <EXACT_MASS>
1744.756718092
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
175.49286921027573
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.25
> <JCHEM_LOGP>
-4.687444143000002
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.592779044615826
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3198883176572074
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947061848387688
> <JCHEM_POLAR_SURFACE_AREA>
650.0200000000004
> <JCHEM_REFRACTIVITY>
392.13769999999954
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.57e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036957
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamno...
245257 0 0 0 0 0 0 0 0999 V2000
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15.5581 2.2561 2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.3108 1.6177 3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8161 0.5647 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4434 -1.5235 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5189 2.1436 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9360 2.7819 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8472 3.1386 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 4.3369 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0481 1.8398 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2563 3.1095 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 2.9778 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 1.6253 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 1.6394 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 1.5362 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 2.0138 1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3677 -0.0665 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 1.0120 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5648 2.4969 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5132 1.0746 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0926 0.0848 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3826 0.3592 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2846 3.1931 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.3727 0.5196 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1745 1.9150 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3441 2.6011 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1233 3.3722 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4581 2.0756 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3888 4.2883 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4241 3.4518 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2402 4.6836 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9395 3.0476 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4598 1.6613 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2091 0.5604 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9626 2.2811 5.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2044 1.7473 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4634 4.3034 3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5673 0.5168 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0920 -1.0116 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.5720 -4.7421 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.3452 -3.3151 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4603 -1.0453 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5075 -2.1472 3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6168 3.6470 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 3.0916 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 1.9932 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0014 2.7708 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 1.2861 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 3.8896 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 3.5496 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 3.7107 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 3.3007 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 0.8996 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 1.3223 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 2.6714 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 1.3872 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 1.9490 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 3.1098 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7269 4.3340 3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3402 4.7107 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4942 5.2421 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0029 0.6777 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2725 -5.4889 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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119243 1 0
120244 1 0
121245 1 0
M END
PDB for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -10.167 1.995 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.173 -2.625 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 19.371 4.466 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.839 -2.625 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.172 -3.505 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.514 6.254 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.494 6.254 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.836 1.225 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.492 -3.805 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.517 1.170 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.837 -1.085 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.503 2.765 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.169 1.995 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.169 -2.625 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.832 -0.315 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.502 0.455 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.503 -1.855 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.838 4.305 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.838 2.765 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.170 4.305 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.170 -0.315 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 11.171 8.155 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.168 -4.165 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.840 10.465 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.488 -3.805 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.168 0.455 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.173 -1.085 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.840 4.305 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 13.839 -1.085 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 16.506 -2.625 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.837 1.995 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.170 2.765 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 19.173 11.235 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.505 8.925 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.834 -4.935 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.836 -1.855 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.169 0.455 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.504 0.455 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.832 -1.855 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -11.501 -0.315 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 20.507 -0.315 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.507 10.465 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.505 10.465 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.834 -6.475 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.501 -1.855 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.507 1.225 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.839 11.235 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.500 -7.245 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 20.507 8.925 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.167 -2.625 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 19.174 1.995 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.172 10.465 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.166 -6.475 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.166 -0.315 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 15.172 5.845 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.840 5.845 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 15.172 -0.315 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.166 -1.855 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.506 6.615 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.833 0.455 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 15.172 1.225 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.833 -2.625 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 13.839 1.995 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.833 1.995 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 19.173 8.155 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.834 -1.855 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 17.840 1.225 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.172 8.925 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.166 -4.935 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 15.172 4.305 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.505 1.225 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.499 -1.855 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 9.838 1.225 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 8.504 5.075 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 1.836 -0.315 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.502 -2.625 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 4.503 -0.315 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 5.837 0.455 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 8.504 1.995 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 11.171 6.615 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -11.501 -4.935 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 0.039 -5.252 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 17.840 -3.395 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 19.173 12.775 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 8.958 -0.975 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -12.835 0.455 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 21.841 -1.085 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 21.841 11.235 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 11.171 11.235 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -10.167 -7.245 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -12.835 -2.625 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 21.841 1.995 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 13.839 12.775 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -7.500 -8.785 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 21.841 8.155 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -11.073 -3.871 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 19.173 3.535 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 16.506 11.235 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -4.833 -7.245 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -7.500 0.455 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 13.839 6.615 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -6.166 2.765 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -3.499 2.765 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 9.838 -0.315 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 17.840 8.925 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -8.834 -0.315 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 17.840 -0.315 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 16.506 3.535 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 12.505 -0.315 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 16.506 -1.085 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 13.839 8.155 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -7.500 -4.165 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -2.165 -2.625 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 19.173 6.615 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -7.500 -2.625 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 16.506 8.155 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -3.499 -0.315 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 16.506 1.995 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 -4.833 -4.165 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 13.839 3.535 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 11.171 1.995 0.000 0.00 0.00 O+0 CONECT 1 26 CONECT 2 27 CONECT 3 28 CONECT 4 29 CONECT 5 30 CONECT 6 74 CONECT 7 74 CONECT 8 75 CONECT 9 76 CONECT 10 77 CONECT 11 78 CONECT 12 13 31 CONECT 13 12 37 CONECT 14 17 36 CONECT 15 16 39 CONECT 16 15 75 CONECT 17 14 77 CONECT 18 19 74 CONECT 19 18 79 CONECT 20 32 74 CONECT 21 38 78 CONECT 22 34 80 CONECT 23 35 81 CONECT 24 33 105 CONECT 25 76 82 CONECT 26 1 40 106 CONECT 27 2 41 107 CONECT 28 3 56 108 CONECT 29 4 57 109 CONECT 30 5 83 110 CONECT 31 12 32 78 CONECT 32 20 31 79 CONECT 33 24 42 84 CONECT 34 22 43 111 CONECT 35 23 44 112 CONECT 36 14 75 76 CONECT 37 13 75 77 CONECT 38 21 79 85 CONECT 39 15 76 113 CONECT 40 26 45 86 CONECT 41 27 46 87 CONECT 42 33 49 88 CONECT 43 34 47 89 CONECT 44 35 48 90 CONECT 45 40 50 91 CONECT 46 41 51 92 CONECT 47 43 52 93 CONECT 48 44 53 94 CONECT 49 42 65 95 CONECT 50 45 66 96 CONECT 51 46 67 97 CONECT 52 47 68 98 CONECT 53 48 69 99 CONECT 54 58 60 100 CONECT 55 59 70 101 CONECT 56 28 59 114 CONECT 57 29 61 110 CONECT 58 54 62 115 CONECT 59 55 56 116 CONECT 60 54 64 117 CONECT 61 57 63 118 CONECT 62 58 72 119 CONECT 63 61 71 120 CONECT 64 60 102 103 CONECT 65 49 105 114 CONECT 66 50 106 115 CONECT 67 51 107 118 CONECT 68 52 111 116 CONECT 69 53 112 119 CONECT 70 55 108 120 CONECT 71 63 109 121 CONECT 72 62 113 117 CONECT 73 79 104 121 CONECT 74 6 7 18 20 CONECT 75 8 16 36 37 CONECT 76 9 25 36 39 CONECT 77 10 17 37 78 CONECT 78 11 21 31 77 CONECT 79 19 32 38 73 CONECT 80 22 CONECT 81 23 CONECT 82 25 CONECT 83 30 CONECT 84 33 CONECT 85 38 CONECT 86 40 CONECT 87 41 CONECT 88 42 CONECT 89 43 CONECT 90 44 CONECT 91 45 CONECT 92 46 CONECT 93 47 CONECT 94 48 CONECT 95 49 CONECT 96 50 CONECT 97 51 CONECT 98 52 CONECT 99 53 CONECT 100 54 CONECT 101 55 CONECT 102 64 CONECT 103 64 CONECT 104 73 CONECT 105 24 65 CONECT 106 26 66 CONECT 107 27 67 CONECT 108 28 70 CONECT 109 29 71 CONECT 110 30 57 CONECT 111 34 68 CONECT 112 35 69 CONECT 113 39 72 CONECT 114 56 65 CONECT 115 58 66 CONECT 116 59 68 CONECT 117 60 72 CONECT 118 61 67 CONECT 119 62 69 CONECT 120 63 70 CONECT 121 71 73 MASTER 0 0 0 0 0 0 0 0 121 0 266 0 END 3D PDB for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036957 HETATM 1 C1 UNL 1 -1.341 -5.051 -0.489 1.00 0.00 C HETATM 2 C2 UNL 1 -2.533 -4.865 0.388 1.00 0.00 C HETATM 3 O1 UNL 1 -2.978 -5.864 1.009 1.00 0.00 O HETATM 4 O2 UNL 1 -3.165 -3.648 0.542 1.00 0.00 O HETATM 5 C3 UNL 1 -4.290 -3.541 1.379 1.00 0.00 C HETATM 6 C4 UNL 1 -3.994 -2.679 2.552 1.00 0.00 C HETATM 7 C5 UNL 1 -2.495 -2.507 2.673 1.00 0.00 C HETATM 8 O3 UNL 1 -4.556 -1.443 2.547 1.00 0.00 O HETATM 9 C6 UNL 1 -4.859 -0.890 1.321 1.00 0.00 C HETATM 10 O4 UNL 1 -3.676 -0.671 0.535 1.00 0.00 O HETATM 11 C7 UNL 1 -3.260 0.623 0.255 1.00 0.00 C HETATM 12 O5 UNL 1 -3.963 1.543 0.742 1.00 0.00 O HETATM 13 C8 UNL 1 -2.035 0.908 -0.591 1.00 0.00 C HETATM 14 C9 UNL 1 -2.627 0.979 -2.006 1.00 0.00 C HETATM 15 C10 UNL 1 -2.993 -0.371 -2.515 1.00 0.00 C HETATM 16 C11 UNL 1 -1.695 -1.098 -2.767 1.00 0.00 C HETATM 17 C12 UNL 1 -2.115 -2.507 -3.257 1.00 0.00 C HETATM 18 C13 UNL 1 -0.946 -0.517 -3.952 1.00 0.00 C HETATM 19 C14 UNL 1 -0.902 -1.182 -1.532 1.00 0.00 C HETATM 20 C15 UNL 1 -1.087 -0.211 -0.440 1.00 0.00 C HETATM 21 C16 UNL 1 0.292 0.187 0.010 1.00 0.00 C HETATM 22 C17 UNL 1 1.095 -0.826 0.360 1.00 0.00 C HETATM 23 C18 UNL 1 2.455 -0.540 0.812 1.00 0.00 C HETATM 24 C19 UNL 1 3.111 0.486 -0.039 1.00 0.00 C HETATM 25 C20 UNL 1 4.499 0.900 0.453 1.00 0.00 C HETATM 26 C21 UNL 1 4.555 1.385 1.847 1.00 0.00 C HETATM 27 C22 UNL 1 5.341 -0.376 0.401 1.00 0.00 C HETATM 28 C23 UNL 1 6.807 -0.105 0.633 1.00 0.00 C HETATM 29 C24 UNL 1 7.376 0.909 -0.286 1.00 0.00 C HETATM 30 O6 UNL 1 8.603 1.348 0.180 1.00 0.00 O HETATM 31 C25 UNL 1 9.669 1.009 -0.667 1.00 0.00 C HETATM 32 O7 UNL 1 9.956 2.250 -1.329 1.00 0.00 O HETATM 33 C26 UNL 1 11.031 2.127 -2.169 1.00 0.00 C HETATM 34 C27 UNL 1 10.774 1.416 -3.429 1.00 0.00 C HETATM 35 O8 UNL 1 11.713 1.246 -4.250 1.00 0.00 O HETATM 36 O9 UNL 1 9.536 0.934 -3.728 1.00 0.00 O HETATM 37 C28 UNL 1 12.275 1.579 -1.445 1.00 0.00 C HETATM 38 O10 UNL 1 13.371 2.362 -1.710 1.00 0.00 O HETATM 39 C29 UNL 1 11.892 1.627 0.032 1.00 0.00 C HETATM 40 O11 UNL 1 12.935 1.567 0.895 1.00 0.00 O HETATM 41 C30 UNL 1 12.995 2.729 1.685 1.00 0.00 C HETATM 42 O12 UNL 1 14.126 3.503 1.389 1.00 0.00 O HETATM 43 C31 UNL 1 15.313 2.826 1.479 1.00 0.00 C HETATM 44 C32 UNL 1 16.416 3.868 1.245 1.00 0.00 C HETATM 45 C33 UNL 1 15.558 2.256 2.861 1.00 0.00 C HETATM 46 O13 UNL 1 16.541 1.278 2.762 1.00 0.00 O HETATM 47 C34 UNL 1 14.311 1.618 3.425 1.00 0.00 C HETATM 48 O14 UNL 1 14.497 1.612 4.827 1.00 0.00 O HETATM 49 C35 UNL 1 13.056 2.373 3.143 1.00 0.00 C HETATM 50 O15 UNL 1 13.081 3.597 3.851 1.00 0.00 O HETATM 51 C36 UNL 1 10.816 0.565 0.193 1.00 0.00 C HETATM 52 O16 UNL 1 11.340 -0.673 -0.141 1.00 0.00 O HETATM 53 C37 UNL 1 11.443 -1.524 0.950 1.00 0.00 C HETATM 54 O17 UNL 1 10.688 -2.663 0.712 1.00 0.00 O HETATM 55 C38 UNL 1 11.103 -3.292 -0.430 1.00 0.00 C HETATM 56 C39 UNL 1 10.227 -4.538 -0.630 1.00 0.00 C HETATM 57 O18 UNL 1 10.632 -5.190 -1.766 1.00 0.00 O HETATM 58 C40 UNL 1 12.525 -3.766 -0.428 1.00 0.00 C HETATM 59 O19 UNL 1 12.886 -4.000 -1.768 1.00 0.00 O HETATM 60 C41 UNL 1 13.487 -2.761 0.139 1.00 0.00 C HETATM 61 O20 UNL 1 14.008 -1.934 -0.864 1.00 0.00 O HETATM 62 C42 UNL 1 12.863 -1.949 1.251 1.00 0.00 C HETATM 63 O21 UNL 1 12.830 -2.675 2.445 1.00 0.00 O HETATM 64 C43 UNL 1 6.519 2.144 -0.452 1.00 0.00 C HETATM 65 C44 UNL 1 6.936 2.782 -1.764 1.00 0.00 C HETATM 66 C45 UNL 1 6.847 3.139 0.604 1.00 0.00 C HETATM 67 O22 UNL 1 6.956 4.337 0.424 1.00 0.00 O HETATM 68 C46 UNL 1 5.048 1.840 -0.572 1.00 0.00 C HETATM 69 C47 UNL 1 4.256 3.109 -0.569 1.00 0.00 C HETATM 70 C48 UNL 1 2.824 2.978 -0.152 1.00 0.00 C HETATM 71 C49 UNL 1 2.245 1.625 -0.474 1.00 0.00 C HETATM 72 C50 UNL 1 2.021 1.639 -1.996 1.00 0.00 C HETATM 73 C51 UNL 1 0.832 1.536 0.093 1.00 0.00 C HETATM 74 C52 UNL 1 0.753 2.014 1.530 1.00 0.00 C HETATM 75 C53 UNL 1 -0.070 2.459 -0.686 1.00 0.00 C HETATM 76 C54 UNL 1 -1.534 2.270 -0.257 1.00 0.00 C HETATM 77 O23 UNL 1 -1.743 2.637 1.066 1.00 0.00 O HETATM 78 C55 UNL 1 -5.788 -1.708 0.469 1.00 0.00 C HETATM 79 O24 UNL 1 -7.135 -1.416 0.645 1.00 0.00 O HETATM 80 C56 UNL 1 -7.701 -0.705 -0.426 1.00 0.00 C HETATM 81 O25 UNL 1 -8.468 -1.524 -1.243 1.00 0.00 O HETATM 82 C57 UNL 1 -9.415 -0.814 -1.958 1.00 0.00 C HETATM 83 C58 UNL 1 -8.743 0.132 -2.893 1.00 0.00 C HETATM 84 C59 UNL 1 -10.418 -0.166 -1.021 1.00 0.00 C HETATM 85 O26 UNL 1 -11.461 0.320 -1.793 1.00 0.00 O HETATM 86 C60 UNL 1 -12.555 -0.510 -1.650 1.00 0.00 C HETATM 87 O27 UNL 1 -12.879 -1.145 -2.857 1.00 0.00 O HETATM 88 C61 UNL 1 -13.009 -0.220 -3.865 1.00 0.00 C HETATM 89 C62 UNL 1 -13.389 1.161 -3.416 1.00 0.00 C HETATM 90 O28 UNL 1 -14.078 1.734 -4.524 1.00 0.00 O HETATM 91 C63 UNL 1 -14.271 1.173 -2.200 1.00 0.00 C HETATM 92 O29 UNL 1 -15.606 0.893 -2.541 1.00 0.00 O HETATM 93 C64 UNL 1 -13.764 0.222 -1.162 1.00 0.00 C HETATM 94 O30 UNL 1 -13.521 0.924 0.019 1.00 0.00 O HETATM 95 C65 UNL 1 -9.759 0.772 -0.106 1.00 0.00 C HETATM 96 O31 UNL 1 -9.922 2.137 -0.433 1.00 0.00 O HETATM 97 C66 UNL 1 -10.557 2.858 0.543 1.00 0.00 C HETATM 98 O32 UNL 1 -9.711 3.825 1.132 1.00 0.00 O HETATM 99 C67 UNL 1 -10.395 4.199 2.311 1.00 0.00 C HETATM 100 C68 UNL 1 -9.541 5.000 3.236 1.00 0.00 C HETATM 101 O33 UNL 1 -9.085 6.173 2.684 1.00 0.00 O HETATM 102 C69 UNL 1 -11.708 4.856 2.051 1.00 0.00 C HETATM 103 O34 UNL 1 -12.376 4.979 3.269 1.00 0.00 O HETATM 104 C70 UNL 1 -12.589 4.035 1.130 1.00 0.00 C HETATM 105 O35 UNL 1 -13.690 4.760 0.733 1.00 0.00 O HETATM 106 C71 UNL 1 -11.693 3.644 -0.052 1.00 0.00 C HETATM 107 O36 UNL 1 -11.210 4.868 -0.562 1.00 0.00 O HETATM 108 C72 UNL 1 -8.288 0.560 0.017 1.00 0.00 C HETATM 109 O37 UNL 1 -7.611 1.640 -0.617 1.00 0.00 O HETATM 110 C73 UNL 1 -5.541 -3.191 0.625 1.00 0.00 C HETATM 111 O38 UNL 1 -6.660 -3.853 1.133 1.00 0.00 O HETATM 112 C74 UNL 1 -7.232 -4.772 0.317 1.00 0.00 C HETATM 113 O39 UNL 1 -7.093 -6.038 0.946 1.00 0.00 O HETATM 114 C75 UNL 1 -7.530 -5.934 2.245 1.00 0.00 C HETATM 115 C76 UNL 1 -6.956 -7.096 3.030 1.00 0.00 C HETATM 116 C77 UNL 1 -9.034 -5.940 2.236 1.00 0.00 C HETATM 117 O40 UNL 1 -9.549 -7.173 2.646 1.00 0.00 O HETATM 118 C78 UNL 1 -9.554 -5.594 0.862 1.00 0.00 C HETATM 119 O41 UNL 1 -10.866 -5.112 0.905 1.00 0.00 O HETATM 120 C79 UNL 1 -8.716 -4.569 0.147 1.00 0.00 C HETATM 121 O42 UNL 1 -9.098 -4.561 -1.181 1.00 0.00 O HETATM 122 H1 UNL 1 -0.466 -4.463 -0.168 1.00 0.00 H HETATM 123 H2 UNL 1 -1.069 -6.110 -0.518 1.00 0.00 H HETATM 124 H3 UNL 1 -1.680 -4.760 -1.521 1.00 0.00 H HETATM 125 H4 UNL 1 -4.486 -4.578 1.797 1.00 0.00 H HETATM 126 H5 UNL 1 -4.320 -3.175 3.518 1.00 0.00 H HETATM 127 H6 UNL 1 -2.113 -3.200 3.479 1.00 0.00 H HETATM 128 H7 UNL 1 -2.227 -1.475 2.984 1.00 0.00 H HETATM 129 H8 UNL 1 -1.980 -2.740 1.741 1.00 0.00 H HETATM 130 H9 UNL 1 -5.340 0.083 1.546 1.00 0.00 H HETATM 131 H10 UNL 1 -3.539 1.612 -2.023 1.00 0.00 H HETATM 132 H11 UNL 1 -1.921 1.452 -2.713 1.00 0.00 H HETATM 133 H12 UNL 1 -3.546 -0.244 -3.467 1.00 0.00 H HETATM 134 H13 UNL 1 -3.552 -0.986 -1.784 1.00 0.00 H HETATM 135 H14 UNL 1 -2.932 -2.829 -2.597 1.00 0.00 H HETATM 136 H15 UNL 1 -2.586 -2.307 -4.258 1.00 0.00 H HETATM 137 H16 UNL 1 -1.249 -3.169 -3.301 1.00 0.00 H HETATM 138 H17 UNL 1 -1.630 -0.597 -4.851 1.00 0.00 H HETATM 139 H18 UNL 1 -0.102 -1.210 -4.182 1.00 0.00 H HETATM 140 H19 UNL 1 -0.534 0.472 -3.803 1.00 0.00 H HETATM 141 H20 UNL 1 -1.027 -2.249 -1.155 1.00 0.00 H HETATM 142 H21 UNL 1 0.191 -1.224 -1.869 1.00 0.00 H HETATM 143 H22 UNL 1 -1.448 -0.820 0.457 1.00 0.00 H HETATM 144 H23 UNL 1 0.736 -1.848 0.305 1.00 0.00 H HETATM 145 H24 UNL 1 3.067 -1.491 0.692 1.00 0.00 H HETATM 146 H25 UNL 1 2.407 -0.321 1.896 1.00 0.00 H HETATM 147 H26 UNL 1 3.368 -0.067 -1.003 1.00 0.00 H HETATM 148 H27 UNL 1 3.772 1.012 2.530 1.00 0.00 H HETATM 149 H28 UNL 1 4.565 2.497 1.974 1.00 0.00 H HETATM 150 H29 UNL 1 5.513 1.075 2.375 1.00 0.00 H HETATM 151 H30 UNL 1 5.002 -1.033 1.231 1.00 0.00 H HETATM 152 H31 UNL 1 5.211 -0.900 -0.569 1.00 0.00 H HETATM 153 H32 UNL 1 7.093 0.085 1.664 1.00 0.00 H HETATM 154 H33 UNL 1 7.315 -1.088 0.373 1.00 0.00 H HETATM 155 H34 UNL 1 7.547 0.423 -1.278 1.00 0.00 H HETATM 156 H35 UNL 1 9.383 0.359 -1.491 1.00 0.00 H HETATM 157 H36 UNL 1 11.285 3.193 -2.481 1.00 0.00 H HETATM 158 H37 UNL 1 8.923 1.308 -4.447 1.00 0.00 H HETATM 159 H38 UNL 1 12.373 0.520 -1.720 1.00 0.00 H HETATM 160 H39 UNL 1 14.174 1.915 -1.383 1.00 0.00 H HETATM 161 H40 UNL 1 11.344 2.601 0.168 1.00 0.00 H HETATM 162 H41 UNL 1 12.123 3.372 1.414 1.00 0.00 H HETATM 163 H42 UNL 1 15.458 2.076 0.682 1.00 0.00 H HETATM 164 H43 UNL 1 16.389 4.288 0.241 1.00 0.00 H HETATM 165 H44 UNL 1 17.424 3.452 1.509 1.00 0.00 H HETATM 166 H45 UNL 1 16.240 4.684 1.987 1.00 0.00 H HETATM 167 H46 UNL 1 15.940 3.048 3.531 1.00 0.00 H HETATM 168 H47 UNL 1 17.460 1.661 2.896 1.00 0.00 H HETATM 169 H48 UNL 1 14.209 0.560 3.127 1.00 0.00 H HETATM 170 H49 UNL 1 13.963 2.281 5.283 1.00 0.00 H HETATM 171 H50 UNL 1 12.204 1.747 3.478 1.00 0.00 H HETATM 172 H51 UNL 1 13.463 4.303 3.256 1.00 0.00 H HETATM 173 H52 UNL 1 10.567 0.517 1.289 1.00 0.00 H HETATM 174 H53 UNL 1 11.092 -1.012 1.892 1.00 0.00 H HETATM 175 H54 UNL 1 10.883 -2.625 -1.304 1.00 0.00 H HETATM 176 H55 UNL 1 10.437 -5.237 0.228 1.00 0.00 H HETATM 177 H56 UNL 1 9.163 -4.299 -0.596 1.00 0.00 H HETATM 178 H57 UNL 1 10.703 -4.544 -2.513 1.00 0.00 H HETATM 179 H58 UNL 1 12.572 -4.742 0.088 1.00 0.00 H HETATM 180 H59 UNL 1 12.976 -3.106 -2.183 1.00 0.00 H HETATM 181 H60 UNL 1 14.345 -3.315 0.581 1.00 0.00 H HETATM 182 H61 UNL 1 14.858 -1.561 -0.531 1.00 0.00 H HETATM 183 H62 UNL 1 13.460 -1.045 1.426 1.00 0.00 H HETATM 184 H63 UNL 1 12.507 -2.147 3.200 1.00 0.00 H HETATM 185 H64 UNL 1 7.617 3.647 -1.609 1.00 0.00 H HETATM 186 H65 UNL 1 6.046 3.092 -2.375 1.00 0.00 H HETATM 187 H66 UNL 1 7.419 1.993 -2.379 1.00 0.00 H HETATM 188 H67 UNL 1 7.001 2.771 1.609 1.00 0.00 H HETATM 189 H68 UNL 1 5.001 1.286 -1.555 1.00 0.00 H HETATM 190 H69 UNL 1 4.704 3.890 0.093 1.00 0.00 H HETATM 191 H70 UNL 1 4.287 3.550 -1.586 1.00 0.00 H HETATM 192 H71 UNL 1 2.232 3.711 -0.775 1.00 0.00 H HETATM 193 H72 UNL 1 2.609 3.301 0.887 1.00 0.00 H HETATM 194 H73 UNL 1 1.234 0.900 -2.267 1.00 0.00 H HETATM 195 H74 UNL 1 2.904 1.322 -2.566 1.00 0.00 H HETATM 196 H75 UNL 1 1.816 2.671 -2.331 1.00 0.00 H HETATM 197 H76 UNL 1 0.008 1.387 2.075 1.00 0.00 H HETATM 198 H77 UNL 1 1.679 1.949 2.092 1.00 0.00 H HETATM 199 H78 UNL 1 0.470 3.110 1.574 1.00 0.00 H HETATM 200 H79 UNL 1 -0.091 2.315 -1.762 1.00 0.00 H HETATM 201 H80 UNL 1 0.155 3.525 -0.452 1.00 0.00 H HETATM 202 H81 UNL 1 -2.071 3.071 -0.854 1.00 0.00 H HETATM 203 H82 UNL 1 -2.460 3.273 1.214 1.00 0.00 H HETATM 204 H83 UNL 1 -5.566 -1.340 -0.582 1.00 0.00 H HETATM 205 H84 UNL 1 -6.803 -0.478 -1.096 1.00 0.00 H HETATM 206 H85 UNL 1 -10.050 -1.512 -2.587 1.00 0.00 H HETATM 207 H86 UNL 1 -9.093 1.183 -2.808 1.00 0.00 H HETATM 208 H87 UNL 1 -9.003 -0.134 -3.969 1.00 0.00 H HETATM 209 H88 UNL 1 -7.625 0.037 -2.885 1.00 0.00 H HETATM 210 H89 UNL 1 -10.801 -1.058 -0.418 1.00 0.00 H HETATM 211 H90 UNL 1 -12.329 -1.360 -0.948 1.00 0.00 H HETATM 212 H91 UNL 1 -12.034 -0.131 -4.410 1.00 0.00 H HETATM 213 H92 UNL 1 -13.716 -0.640 -4.613 1.00 0.00 H HETATM 214 H93 UNL 1 -12.459 1.750 -3.249 1.00 0.00 H HETATM 215 H94 UNL 1 -15.016 1.729 -4.288 1.00 0.00 H HETATM 216 H95 UNL 1 -14.230 2.217 -1.756 1.00 0.00 H HETATM 217 H96 UNL 1 -15.976 0.394 -1.774 1.00 0.00 H HETATM 218 H97 UNL 1 -14.576 -0.520 -0.874 1.00 0.00 H HETATM 219 H98 UNL 1 -14.172 0.761 0.724 1.00 0.00 H HETATM 220 H99 UNL 1 -10.204 0.701 0.944 1.00 0.00 H HETATM 221 HA0 UNL 1 -10.916 2.263 1.389 1.00 0.00 H HETATM 222 HA1 UNL 1 -10.608 3.219 2.827 1.00 0.00 H HETATM 223 HA2 UNL 1 -8.727 4.334 3.597 1.00 0.00 H HETATM 224 HA3 UNL 1 -10.159 5.260 4.117 1.00 0.00 H HETATM 225 HA4 UNL 1 -9.023 6.941 3.328 1.00 0.00 H HETATM 226 HA5 UNL 1 -11.608 5.875 1.640 1.00 0.00 H HETATM 227 HA6 UNL 1 -13.340 4.711 3.202 1.00 0.00 H HETATM 228 HA7 UNL 1 -12.914 3.103 1.606 1.00 0.00 H HETATM 229 HA8 UNL 1 -13.393 5.404 0.047 1.00 0.00 H HETATM 230 HA9 UNL 1 -12.212 3.120 -0.844 1.00 0.00 H HETATM 231 HB0 UNL 1 -10.494 5.242 0.021 1.00 0.00 H HETATM 232 HB1 UNL 1 -8.003 0.678 1.132 1.00 0.00 H HETATM 233 HB2 UNL 1 -6.651 1.544 -0.403 1.00 0.00 H HETATM 234 HB3 UNL 1 -5.401 -3.608 -0.397 1.00 0.00 H HETATM 235 HB4 UNL 1 -6.772 -4.912 -0.678 1.00 0.00 H HETATM 236 HB5 UNL 1 -7.141 -4.970 2.653 1.00 0.00 H HETATM 237 HB6 UNL 1 -7.058 -8.047 2.496 1.00 0.00 H HETATM 238 HB7 UNL 1 -7.579 -7.167 3.966 1.00 0.00 H HETATM 239 HB8 UNL 1 -5.919 -6.929 3.339 1.00 0.00 H HETATM 240 HB9 UNL 1 -9.371 -5.124 2.934 1.00 0.00 H HETATM 241 HC0 UNL 1 -10.447 -7.050 3.019 1.00 0.00 H HETATM 242 HC1 UNL 1 -9.563 -6.497 0.191 1.00 0.00 H HETATM 243 HC2 UNL 1 -11.536 -5.855 0.845 1.00 0.00 H HETATM 244 HC3 UNL 1 -8.998 -3.577 0.580 1.00 0.00 H HETATM 245 HC4 UNL 1 -9.272 -5.489 -1.479 1.00 0.00 H CONECT 1 2 122 123 124 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 110 125 CONECT 6 7 8 126 CONECT 7 127 128 129 CONECT 8 9 CONECT 9 10 78 130 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 76 CONECT 14 15 131 132 CONECT 15 16 133 134 CONECT 16 17 18 19 CONECT 17 135 136 137 CONECT 18 138 139 140 CONECT 19 20 141 142 CONECT 20 21 143 CONECT 21 22 22 73 CONECT 22 23 144 CONECT 23 24 145 146 CONECT 24 25 71 147 CONECT 25 26 27 68 CONECT 26 148 149 150 CONECT 27 28 151 152 CONECT 28 29 153 154 CONECT 29 30 64 155 CONECT 30 31 CONECT 31 32 51 156 CONECT 32 33 CONECT 33 34 37 157 CONECT 34 35 35 36 CONECT 36 158 CONECT 37 38 39 159 CONECT 38 160 CONECT 39 40 51 161 CONECT 40 41 CONECT 41 42 49 162 CONECT 42 43 CONECT 43 44 45 163 CONECT 44 164 165 166 CONECT 45 46 47 167 CONECT 46 168 CONECT 47 48 49 169 CONECT 48 170 CONECT 49 50 171 CONECT 50 172 CONECT 51 52 173 CONECT 52 53 CONECT 53 54 62 174 CONECT 54 55 CONECT 55 56 58 175 CONECT 56 57 176 177 CONECT 57 178 CONECT 58 59 60 179 CONECT 59 180 CONECT 60 61 62 181 CONECT 61 182 CONECT 62 63 183 CONECT 63 184 CONECT 64 65 66 68 CONECT 65 185 186 187 CONECT 66 67 67 188 CONECT 68 69 189 CONECT 69 70 190 191 CONECT 70 71 192 193 CONECT 71 72 73 CONECT 72 194 195 196 CONECT 73 74 75 CONECT 74 197 198 199 CONECT 75 76 200 201 CONECT 76 77 202 CONECT 77 203 CONECT 78 79 110 204 CONECT 79 80 CONECT 80 81 108 205 CONECT 81 82 CONECT 82 83 84 206 CONECT 83 207 208 209 CONECT 84 85 95 210 CONECT 85 86 CONECT 86 87 93 211 CONECT 87 88 CONECT 88 89 212 213 CONECT 89 90 91 214 CONECT 90 215 CONECT 91 92 93 216 CONECT 92 217 CONECT 93 94 218 CONECT 94 219 CONECT 95 96 108 220 CONECT 96 97 CONECT 97 98 106 221 CONECT 98 99 CONECT 99 100 102 222 CONECT 100 101 223 224 CONECT 101 225 CONECT 102 103 104 226 CONECT 103 227 CONECT 104 105 106 228 CONECT 105 229 CONECT 106 107 230 CONECT 107 231 CONECT 108 109 232 CONECT 109 233 CONECT 110 111 234 CONECT 111 112 CONECT 112 113 120 235 CONECT 113 114 CONECT 114 115 116 236 CONECT 115 237 238 239 CONECT 116 117 118 240 CONECT 117 241 CONECT 118 119 120 242 CONECT 119 243 CONECT 120 121 244 CONECT 121 245 END SMILES for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O INCHI for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C79H124O42/c1-26-40(86)45(91)50(96)66(106-26)115-58-54(100)60(64(102)103)117-72(62(58)119-69-53(99)48(94)44(90)35(23-81)112-69)113-39-15-16-75(8)36(76(39,9)25-82)14-17-77(10)37(75)13-12-31-32-20-74(6,7)18-19-79(32,38(85)21-78(31,77)11)73(104)121-71-63(61(57(29(4)109-71)110-30(5)83)118-67-51(97)46(92)41(87)27(2)107-67)120-70-55(101)59(116-68-52(98)47(93)43(89)34(22-80)111-68)56(28(3)108-70)114-65-49(95)42(88)33(84)24-105-65/h12,25-29,32-63,65-72,80-81,84-101H,13-24H2,1-11H3,(H,102,103) Structure for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
3D Structure for HMDB0036957 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H124O42 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1745.8047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1744.756718092 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 299184-63-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H124O42/c1-26-40(86)45(91)50(96)66(106-26)115-58-54(100)60(64(102)103)117-72(62(58)119-69-53(99)48(94)44(90)35(23-81)112-69)113-39-15-16-75(8)36(76(39,9)25-82)14-17-77(10)37(75)13-12-31-32-20-74(6,7)18-19-79(32,38(85)21-78(31,77)11)73(104)121-71-63(61(57(29(4)109-71)110-30(5)83)118-67-51(97)46(92)41(87)27(2)107-67)120-70-55(101)59(116-68-52(98)47(93)43(89)34(22-80)111-68)56(28(3)108-70)114-65-49(95)42(88)33(84)24-105-65/h12,25-29,32-63,65-72,80-81,84-101H,13-24H2,1-11H3,(H,102,103) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FPKFGFGFNVQYEC-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB015927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752114 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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