Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (HMDB0036951)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:09:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036951 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(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-[glucosyl-(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-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309262D
122134 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036951
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucos...
246258 0 0 0 0 0 0 0 0999 V2000
-5.8602 2.6314 -7.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0970 0.6313 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8849 2.0522 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8410 0.8580 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8175 0.2122 1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 0.1222 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 0.9252 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1508 -4.4727 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -3.8293 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2135 -3.4701 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 -1.5831 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3880 -2.0695 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 -0.8924 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -2.6091 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9955 -2.8056 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 -2.7125 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1044 -0.6267 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 -1.8762 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0827 0.4370 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8686 0.2216 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8567 -2.6190 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6738 -1.8566 -5.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0130 0.3997 -3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6907 -1.9021 -3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3841 0.2581 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6001 -0.6491 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4098 -2.5084 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1641 -0.2873 3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0092 0.3234 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5933 -0.1314 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3539 -2.4091 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8358 -0.8041 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9109 -3.5339 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5940 -4.2053 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4647 -2.2196 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4573 -4.1267 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2735 -0.1624 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4262 1.6079 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3741 3.4935 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 4.5365 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6207 5.7322 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0796 6.6201 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7858 5.5071 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8610 5.8900 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8796 4.3718 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8502 3.1052 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6165 2.1821 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2083 3.1744 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7539 2.3142 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7980 2.7712 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9738 2.0047 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5126 1.6154 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 0.2941 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 0.9003 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 2.0033 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 1.2399 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 0.9727 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 -0.5014 3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9896 -1.7637 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 -2.1176 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 0.0208 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9148 -1.4509 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 0.0977 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 0.3253 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 0.6939 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 -0.0468 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1934 4.8737 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9764 7.0446 3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5342 5.7861 3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0610 5.8460 6.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2037 5.4597 4.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2320 3.2237 5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4543 -4.3250 4.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.3886 0.5404 6.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1865 0.2274 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1297 -3.3998 -5.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4431 0.1661 -3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
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
115116 1 0
114117 1 0
117118 1 0
117119 1 0
119120 1 0
119121 1 0
121122 1 0
110 5 1 0
121112 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
1123 1 0
1124 1 0
1125 1 0
5126 1 0
6127 1 0
7128 1 0
7129 1 0
7130 1 0
9131 1 0
14132 1 0
14133 1 0
15134 1 0
15135 1 0
17136 1 0
17137 1 0
17138 1 0
18139 1 0
18140 1 0
18141 1 0
19142 1 0
19143 1 0
20144 1 0
22145 1 0
23146 1 0
23147 1 0
24148 1 0
26149 1 0
26150 1 0
26151 1 0
27152 1 0
27153 1 0
28154 1 0
28155 1 0
29156 1 0
31157 1 0
33158 1 0
36159 1 0
37160 1 0
38161 1 0
39162 1 0
41163 1 0
43164 1 0
44165 1 0
44166 1 0
44167 1 0
45168 1 0
46169 1 0
47170 1 0
48171 1 0
49172 1 0
50173 1 0
51174 1 0
53175 1 0
55176 1 0
56177 1 0
56178 1 0
57179 1 0
58180 1 0
59181 1 0
60182 1 0
61183 1 0
62184 1 0
63185 1 0
65186 1 0
65187 1 0
65188 1 0
66189 1 0
68190 1 0
69191 1 0
69192 1 0
70193 1 0
70194 1 0
72195 1 0
72196 1 0
72197 1 0
74198 1 0
74199 1 0
74200 1 0
75201 1 0
75202 1 0
76203 1 0
77204 1 0
78205 1 0
80206 1 0
82207 1 0
83208 1 0
83209 1 0
83210 1 0
84211 1 0
86212 1 0
88213 1 0
88214 1 0
89215 1 0
90216 1 0
91217 1 0
92218 1 0
93219 1 0
94220 1 0
95221 1 0
97222 1 0
99223 1 0
100224 1 0
100225 1 0
101226 1 0
102227 1 0
103228 1 0
104229 1 0
105230 1 0
106231 1 0
107232 1 0
108233 1 0
109234 1 0
110235 1 0
112236 1 0
114237 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
122246 1 0
M END
3D SDF for HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309262D
122134 0 0 0 0 999 V2000
-5.4453 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3909 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4152 -1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5586 -2.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0876 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1284 -0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2718 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2718 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 4.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2730 -1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 -5.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5586 5.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5586 1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4152 -0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8441 -1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1284 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2731 5.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 4.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2731 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 -4.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 -1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1598 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9876 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7008 5.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9875 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -3.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1598 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4152 5.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9875 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9876 4.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1297 5.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2731 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1297 2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5586 2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1296 -0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8441 3.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1297 0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4152 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2731 4.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1297 4.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5586 0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1297 1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2718 0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 -1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1284 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9875 -2.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0223 -3.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1296 -2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2731 6.4856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8929 -0.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.7021 5.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 5.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7020 -0.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.4152 6.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7020 0.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.7020 4.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.8442 5.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2731 1.5356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.4152 3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2718 -0.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5586 4.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.8441 1.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.2731 3.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.8441 0.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.4152 1.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9862 0.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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122 73 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036951
> <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(CO)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/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104)
> <INCHI_KEY>
JOBJJOSSDRZNJO-UHFFFAOYSA-N
> <FORMULA>
C79H124O43
> <MOLECULAR_WEIGHT>
1761.8041
> <EXACT_MASS>
1760.751632714
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
176.4553044646426
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <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-(hydroxymethyl)oxan-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>
0.08
> <JCHEM_LOGP>
-5.734354109666673
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.592723863432312
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319888317656913
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947061848387688
> <JCHEM_POLAR_SURFACE_AREA>
670.2500000000005
> <JCHEM_REFRACTIVITY>
393.68139999999954
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e+01 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-(hydroxymethyl)oxan-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 HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)HMDB0036951
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucos...
246258 0 0 0 0 0 0 0 0999 V2000
-5.8602 2.6314 -7.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1758 1.8744 -6.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4077 -3.3991 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -3.1367 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 -1.6865 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -1.3237 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 -1.7247 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 -2.0912 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8176 -1.1947 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7937 -0.1827 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2786 -1.6485 -3.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2770 -1.4273 -5.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2264 -1.5090 -4.5696 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3213 -0.5730 -2.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4754 -0.9491 -3.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5411 -0.4569 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9061 -1.6357 -0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1390 -1.6491 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0988 -1.9047 1.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3181 -1.8365 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5028 -0.4003 2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4973 -2.1159 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8796 -0.9777 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0681 -3.2371 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5865 -4.2528 0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9974 -2.6456 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1685 -3.6901 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2458 0.0934 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3220 1.4649 -1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4274 2.2008 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4702 3.2099 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4936 4.0329 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3858 5.0490 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4395 5.8783 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7968 4.8167 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9450 5.5621 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9221 3.8312 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9139 3.0671 2.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7842 2.9208 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8942 3.7385 -1.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0970 0.6313 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8849 2.0522 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8410 0.8580 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8175 0.2122 1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 0.1222 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 0.9252 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 0.5996 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 -0.8577 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -1.3948 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -1.0086 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 -0.5992 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 -0.1689 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4346 -0.8424 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 -1.4201 2.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4833 0.2214 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0867 1.2472 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0811 0.7981 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2477 1.3916 -0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5774 2.5769 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6403 3.7231 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8441 2.4114 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7137 3.7021 2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9117 4.2554 2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2580 5.4181 1.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5539 5.7675 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6559 6.2337 3.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9609 6.5757 3.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2659 5.0537 4.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1674 5.4568 5.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8819 4.6109 4.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4622 3.5294 4.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9462 1.4417 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 0.2782 2.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2888 -0.1702 4.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5057 -1.3365 4.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1756 -2.3904 3.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3247 -3.6378 3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1635 -3.2918 2.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5287 -2.6232 4.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5857 -3.9355 4.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6728 -1.7037 5.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8909 -1.9392 5.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5684 -0.2915 4.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
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122246 1 0
M END
PDB for HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(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 -10.165 1.327 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.396 3.636 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.842 -3.293 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 17.843 -4.063 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.517 5.586 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.497 5.586 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.838 0.557 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.495 -4.473 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.515 0.548 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.840 -1.753 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.506 2.097 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.172 1.327 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.172 -3.293 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.829 -0.983 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.505 -0.213 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.506 -2.523 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.841 3.637 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.841 2.097 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.173 3.637 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.173 -0.983 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.174 7.487 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.176 -3.294 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.497 -9.453 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.843 9.797 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.485 -4.473 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.165 -0.213 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.843 3.637 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.842 -1.753 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.509 -3.293 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.840 1.327 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.173 2.097 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.176 10.566 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 12.508 8.257 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 19.176 -1.754 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.497 -7.913 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.839 -2.523 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.172 -0.213 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.507 -0.213 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.829 -2.523 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -11.498 -0.983 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 20.510 9.796 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.508 9.797 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 20.510 -0.984 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.831 -7.143 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.498 -2.523 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.842 10.567 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.510 0.556 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.831 -5.603 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 20.510 8.256 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.165 -3.293 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.175 9.797 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.176 1.326 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.497 -4.833 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.164 -0.983 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 15.175 5.177 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.843 5.177 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 15.175 -0.983 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.164 -2.523 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.509 5.947 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.830 -0.213 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 15.175 0.557 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.830 -3.293 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 13.842 1.327 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.830 1.327 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 19.176 7.486 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.831 -2.523 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 15.175 8.257 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.843 0.557 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.164 -5.603 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 15.175 3.637 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.508 0.557 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.496 -2.523 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 9.841 0.557 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 8.507 4.407 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 1.838 -0.983 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.505 -3.293 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 4.506 -0.983 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 5.840 -0.213 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 8.507 1.327 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 11.174 5.947 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 20.510 -4.064 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -6.164 -10.223 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 0.042 -5.920 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 15.175 -4.063 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 19.176 12.106 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 9.133 -1.620 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -12.832 -0.213 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 21.844 10.566 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 11.174 10.567 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 21.844 -1.754 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -10.165 -7.913 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -12.832 -3.293 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 13.842 12.107 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 21.844 1.326 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -10.165 -4.833 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 21.844 7.486 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -11.070 -4.539 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 16.509 10.567 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 19.176 2.866 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -8.402 -3.587 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -7.497 -0.213 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 13.842 5.947 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -6.164 2.097 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -3.496 2.097 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 9.841 -0.983 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 17.843 8.257 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -8.831 -0.983 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 16.509 2.867 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 12.508 -0.983 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 16.509 -1.753 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 13.842 7.487 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 17.843 -0.983 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -6.164 -7.143 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -2.163 -3.293 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 19.176 5.946 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -7.497 -3.293 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 16.509 7.487 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 -3.496 -0.983 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 16.509 1.327 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 -4.830 -4.833 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 13.842 2.867 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 11.174 1.327 0.000 0.00 0.00 O+0 CONECT 1 26 CONECT 2 27 CONECT 3 28 CONECT 4 29 CONECT 5 74 CONECT 6 74 CONECT 7 75 CONECT 8 76 CONECT 9 77 CONECT 10 78 CONECT 11 12 30 CONECT 12 11 37 CONECT 13 16 36 CONECT 14 15 39 CONECT 15 14 75 CONECT 16 13 77 CONECT 17 18 74 CONECT 18 17 79 CONECT 19 31 74 CONECT 20 38 78 CONECT 21 33 80 CONECT 22 34 81 CONECT 23 35 82 CONECT 24 32 106 CONECT 25 76 83 CONECT 26 1 40 107 CONECT 27 2 56 108 CONECT 28 3 57 109 CONECT 29 4 84 110 CONECT 30 11 31 78 CONECT 31 19 30 79 CONECT 32 24 41 85 CONECT 33 21 42 111 CONECT 34 22 43 112 CONECT 35 23 44 113 CONECT 36 13 75 76 CONECT 37 12 75 77 CONECT 38 20 79 86 CONECT 39 14 76 114 CONECT 40 26 45 87 CONECT 41 32 49 88 CONECT 42 33 46 89 CONECT 43 34 47 90 CONECT 44 35 48 91 CONECT 45 40 50 92 CONECT 46 42 51 93 CONECT 47 43 52 94 CONECT 48 44 53 95 CONECT 49 41 65 96 CONECT 50 45 66 97 CONECT 51 46 67 98 CONECT 52 47 68 99 CONECT 53 48 69 100 CONECT 54 58 60 101 CONECT 55 59 70 102 CONECT 56 27 59 115 CONECT 57 28 61 110 CONECT 58 54 62 116 CONECT 59 55 56 117 CONECT 60 54 64 118 CONECT 61 57 63 119 CONECT 62 58 72 120 CONECT 63 61 71 121 CONECT 64 60 103 104 CONECT 65 49 106 115 CONECT 66 50 107 116 CONECT 67 51 111 117 CONECT 68 52 112 119 CONECT 69 53 113 120 CONECT 70 55 108 121 CONECT 71 63 109 122 CONECT 72 62 114 118 CONECT 73 79 105 122 CONECT 74 5 6 17 19 CONECT 75 7 15 36 37 CONECT 76 8 25 36 39 CONECT 77 9 16 37 78 CONECT 78 10 20 30 77 CONECT 79 18 31 38 73 CONECT 80 21 CONECT 81 22 CONECT 82 23 CONECT 83 25 CONECT 84 29 CONECT 85 32 CONECT 86 38 CONECT 87 40 CONECT 88 41 CONECT 89 42 CONECT 90 43 CONECT 91 44 CONECT 92 45 CONECT 93 46 CONECT 94 47 CONECT 95 48 CONECT 96 49 CONECT 97 50 CONECT 98 51 CONECT 99 52 CONECT 100 53 CONECT 101 54 CONECT 102 55 CONECT 103 64 CONECT 104 64 CONECT 105 73 CONECT 106 24 65 CONECT 107 26 66 CONECT 108 27 70 CONECT 109 28 71 CONECT 110 29 57 CONECT 111 33 67 CONECT 112 34 68 CONECT 113 35 69 CONECT 114 39 72 CONECT 115 56 65 CONECT 116 58 66 CONECT 117 59 67 CONECT 118 60 72 CONECT 119 61 68 CONECT 120 62 69 CONECT 121 63 70 CONECT 122 71 73 MASTER 0 0 0 0 0 0 0 0 122 0 268 0 END 3D PDB for HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)COMPND HMDB0036951 HETATM 1 C1 UNL 1 -5.860 2.631 -7.097 1.00 0.00 C HETATM 2 C2 UNL 1 -5.176 1.874 -6.022 1.00 0.00 C HETATM 3 O1 UNL 1 -4.249 1.093 -6.357 1.00 0.00 O HETATM 4 O2 UNL 1 -5.485 1.967 -4.677 1.00 0.00 O HETATM 5 C3 UNL 1 -4.791 1.212 -3.663 1.00 0.00 C HETATM 6 C4 UNL 1 -4.110 2.207 -2.798 1.00 0.00 C HETATM 7 C5 UNL 1 -4.828 3.547 -2.788 1.00 0.00 C HETATM 8 O3 UNL 1 -3.763 1.773 -1.527 1.00 0.00 O HETATM 9 C6 UNL 1 -3.996 0.395 -1.480 1.00 0.00 C HETATM 10 O4 UNL 1 -3.446 -0.253 -0.382 1.00 0.00 O HETATM 11 C7 UNL 1 -2.457 -1.262 -0.533 1.00 0.00 C HETATM 12 O5 UNL 1 -2.147 -1.500 -1.706 1.00 0.00 O HETATM 13 C8 UNL 1 -1.955 -1.861 0.695 1.00 0.00 C HETATM 14 C9 UNL 1 -3.173 -2.556 1.333 1.00 0.00 C HETATM 15 C10 UNL 1 -3.673 -3.563 0.365 1.00 0.00 C HETATM 16 C11 UNL 1 -2.713 -4.367 -0.408 1.00 0.00 C HETATM 17 C12 UNL 1 -3.225 -4.548 -1.823 1.00 0.00 C HETATM 18 C13 UNL 1 -2.686 -5.780 0.205 1.00 0.00 C HETATM 19 C14 UNL 1 -1.308 -3.892 -0.475 1.00 0.00 C HETATM 20 C15 UNL 1 -0.934 -2.927 0.589 1.00 0.00 C HETATM 21 C16 UNL 1 0.464 -2.470 0.586 1.00 0.00 C HETATM 22 C17 UNL 1 1.408 -3.399 0.617 1.00 0.00 C HETATM 23 C18 UNL 1 2.872 -3.137 0.622 1.00 0.00 C HETATM 24 C19 UNL 1 3.135 -1.687 0.329 1.00 0.00 C HETATM 25 C20 UNL 1 4.600 -1.324 0.317 1.00 0.00 C HETATM 26 C21 UNL 1 5.364 -1.725 1.529 1.00 0.00 C HETATM 27 C22 UNL 1 5.197 -2.091 -0.869 1.00 0.00 C HETATM 28 C23 UNL 1 5.818 -1.195 -1.880 1.00 0.00 C HETATM 29 C24 UNL 1 6.794 -0.183 -1.309 1.00 0.00 C HETATM 30 O6 UNL 1 7.948 -0.736 -0.856 1.00 0.00 O HETATM 31 C25 UNL 1 9.068 -0.469 -1.612 1.00 0.00 C HETATM 32 O7 UNL 1 9.412 -1.750 -2.153 1.00 0.00 O HETATM 33 C26 UNL 1 10.279 -1.649 -3.207 1.00 0.00 C HETATM 34 C27 UNL 1 9.599 -1.522 -4.502 1.00 0.00 C HETATM 35 O8 UNL 1 10.277 -1.427 -5.550 1.00 0.00 O HETATM 36 O9 UNL 1 8.226 -1.509 -4.570 1.00 0.00 O HETATM 37 C28 UNL 1 11.321 -0.573 -2.995 1.00 0.00 C HETATM 38 O10 UNL 1 12.475 -0.949 -3.642 1.00 0.00 O HETATM 39 C29 UNL 1 11.541 -0.457 -1.518 1.00 0.00 C HETATM 40 O11 UNL 1 11.906 -1.636 -0.916 1.00 0.00 O HETATM 41 C30 UNL 1 13.139 -1.649 -0.320 1.00 0.00 C HETATM 42 O12 UNL 1 13.099 -1.905 1.041 1.00 0.00 O HETATM 43 C31 UNL 1 14.318 -1.836 1.661 1.00 0.00 C HETATM 44 C32 UNL 1 14.503 -0.400 2.168 1.00 0.00 C HETATM 45 C33 UNL 1 15.497 -2.116 0.755 1.00 0.00 C HETATM 46 O13 UNL 1 15.880 -0.978 0.054 1.00 0.00 O HETATM 47 C34 UNL 1 15.068 -3.237 -0.174 1.00 0.00 C HETATM 48 O14 UNL 1 14.587 -4.253 0.628 1.00 0.00 O HETATM 49 C35 UNL 1 13.997 -2.646 -1.068 1.00 0.00 C HETATM 50 O15 UNL 1 13.169 -3.690 -1.471 1.00 0.00 O HETATM 51 C36 UNL 1 10.246 0.093 -0.875 1.00 0.00 C HETATM 52 O16 UNL 1 10.322 1.465 -1.083 1.00 0.00 O HETATM 53 C37 UNL 1 10.427 2.201 0.083 1.00 0.00 C HETATM 54 O17 UNL 1 9.470 3.210 0.040 1.00 0.00 O HETATM 55 C38 UNL 1 9.494 4.033 1.141 1.00 0.00 C HETATM 56 C39 UNL 1 8.386 5.049 0.998 1.00 0.00 C HETATM 57 O18 UNL 1 8.440 5.878 2.137 1.00 0.00 O HETATM 58 C40 UNL 1 10.797 4.817 1.197 1.00 0.00 C HETATM 59 O19 UNL 1 10.945 5.562 0.037 1.00 0.00 O HETATM 60 C41 UNL 1 11.922 3.831 1.266 1.00 0.00 C HETATM 61 O20 UNL 1 11.914 3.067 2.431 1.00 0.00 O HETATM 62 C42 UNL 1 11.784 2.921 0.049 1.00 0.00 C HETATM 63 O21 UNL 1 11.894 3.739 -1.071 1.00 0.00 O HETATM 64 C43 UNL 1 6.097 0.631 -0.295 1.00 0.00 C HETATM 65 C44 UNL 1 5.885 2.052 -0.879 1.00 0.00 C HETATM 66 C45 UNL 1 6.841 0.858 0.959 1.00 0.00 C HETATM 67 O22 UNL 1 7.818 0.212 1.228 1.00 0.00 O HETATM 68 C46 UNL 1 4.703 0.122 -0.024 1.00 0.00 C HETATM 69 C47 UNL 1 4.033 0.925 1.035 1.00 0.00 C HETATM 70 C48 UNL 1 2.596 0.600 1.228 1.00 0.00 C HETATM 71 C49 UNL 1 2.246 -0.858 1.172 1.00 0.00 C HETATM 72 C50 UNL 1 2.080 -1.395 2.584 1.00 0.00 C HETATM 73 C51 UNL 1 0.836 -1.009 0.561 1.00 0.00 C HETATM 74 C52 UNL 1 0.953 -0.599 -0.885 1.00 0.00 C HETATM 75 C53 UNL 1 -0.165 -0.169 1.272 1.00 0.00 C HETATM 76 C54 UNL 1 -1.435 -0.842 1.684 1.00 0.00 C HETATM 77 O23 UNL 1 -1.388 -1.420 2.949 1.00 0.00 O HETATM 78 C55 UNL 1 -5.483 0.221 -1.536 1.00 0.00 C HETATM 79 O24 UNL 1 -6.087 1.247 -0.833 1.00 0.00 O HETATM 80 C56 UNL 1 -7.081 0.798 0.070 1.00 0.00 C HETATM 81 O25 UNL 1 -8.248 1.392 -0.400 1.00 0.00 O HETATM 82 C57 UNL 1 -8.577 2.577 0.183 1.00 0.00 C HETATM 83 C58 UNL 1 -7.640 3.723 -0.064 1.00 0.00 C HETATM 84 C59 UNL 1 -8.844 2.411 1.693 1.00 0.00 C HETATM 85 O26 UNL 1 -8.714 3.702 2.203 1.00 0.00 O HETATM 86 C60 UNL 1 -9.912 4.255 2.569 1.00 0.00 C HETATM 87 O27 UNL 1 -10.258 5.418 1.896 1.00 0.00 O HETATM 88 C61 UNL 1 -11.554 5.768 2.181 1.00 0.00 C HETATM 89 C62 UNL 1 -11.656 6.234 3.623 1.00 0.00 C HETATM 90 O28 UNL 1 -12.961 6.576 3.946 1.00 0.00 O HETATM 91 C63 UNL 1 -11.266 5.054 4.503 1.00 0.00 C HETATM 92 O29 UNL 1 -11.167 5.457 5.824 1.00 0.00 O HETATM 93 C64 UNL 1 -9.882 4.611 4.043 1.00 0.00 C HETATM 94 O30 UNL 1 -9.462 3.529 4.793 1.00 0.00 O HETATM 95 C65 UNL 1 -7.946 1.442 2.323 1.00 0.00 C HETATM 96 O31 UNL 1 -8.450 0.278 2.773 1.00 0.00 O HETATM 97 C66 UNL 1 -8.289 -0.170 4.037 1.00 0.00 C HETATM 98 O32 UNL 1 -7.506 -1.337 4.130 1.00 0.00 O HETATM 99 C67 UNL 1 -8.176 -2.390 3.494 1.00 0.00 C HETATM 100 C68 UNL 1 -7.325 -3.638 3.457 1.00 0.00 C HETATM 101 O33 UNL 1 -6.164 -3.292 2.755 1.00 0.00 O HETATM 102 C69 UNL 1 -9.529 -2.623 4.139 1.00 0.00 C HETATM 103 O34 UNL 1 -9.586 -3.936 4.539 1.00 0.00 O HETATM 104 C70 UNL 1 -9.673 -1.704 5.361 1.00 0.00 C HETATM 105 O35 UNL 1 -10.891 -1.939 5.952 1.00 0.00 O HETATM 106 C71 UNL 1 -9.568 -0.292 4.829 1.00 0.00 C HETATM 107 O36 UNL 1 -9.547 0.636 5.872 1.00 0.00 O HETATM 108 C72 UNL 1 -6.716 1.128 1.465 1.00 0.00 C HETATM 109 O37 UNL 1 -5.765 2.147 1.581 1.00 0.00 O HETATM 110 C73 UNL 1 -5.814 0.341 -3.033 1.00 0.00 C HETATM 111 O38 UNL 1 -7.121 0.664 -3.251 1.00 0.00 O HETATM 112 C74 UNL 1 -7.854 -0.358 -3.853 1.00 0.00 C HETATM 113 O39 UNL 1 -8.366 -0.034 -5.078 1.00 0.00 O HETATM 114 C75 UNL 1 -8.894 -1.168 -5.674 1.00 0.00 C HETATM 115 C76 UNL 1 -7.873 -2.188 -6.082 1.00 0.00 C HETATM 116 O40 UNL 1 -6.943 -1.695 -6.993 1.00 0.00 O HETATM 117 C77 UNL 1 -9.941 -1.861 -4.839 1.00 0.00 C HETATM 118 O41 UNL 1 -10.202 -3.094 -5.450 1.00 0.00 O HETATM 119 C78 UNL 1 -9.450 -2.154 -3.439 1.00 0.00 C HETATM 120 O42 UNL 1 -10.500 -2.648 -2.698 1.00 0.00 O HETATM 121 C79 UNL 1 -8.878 -0.856 -2.864 1.00 0.00 C HETATM 122 O43 UNL 1 -9.908 0.032 -2.650 1.00 0.00 O HETATM 123 H1 UNL 1 -5.196 2.790 -7.965 1.00 0.00 H HETATM 124 H2 UNL 1 -6.307 3.592 -6.724 1.00 0.00 H HETATM 125 H3 UNL 1 -6.746 2.059 -7.494 1.00 0.00 H HETATM 126 H4 UNL 1 -4.031 0.618 -4.243 1.00 0.00 H HETATM 127 H5 UNL 1 -3.117 2.437 -3.296 1.00 0.00 H HETATM 128 H6 UNL 1 -4.450 4.234 -3.592 1.00 0.00 H HETATM 129 H7 UNL 1 -4.650 4.094 -1.830 1.00 0.00 H HETATM 130 H8 UNL 1 -5.915 3.416 -3.005 1.00 0.00 H HETATM 131 H9 UNL 1 -3.532 -0.047 -2.410 1.00 0.00 H HETATM 132 H10 UNL 1 -2.831 -3.008 2.272 1.00 0.00 H HETATM 133 H11 UNL 1 -3.921 -1.747 1.473 1.00 0.00 H HETATM 134 H12 UNL 1 -4.381 -4.238 0.937 1.00 0.00 H HETATM 135 H13 UNL 1 -4.380 -3.020 -0.333 1.00 0.00 H HETATM 136 H14 UNL 1 -2.452 -4.330 -2.588 1.00 0.00 H HETATM 137 H15 UNL 1 -3.587 -5.575 -2.024 1.00 0.00 H HETATM 138 H16 UNL 1 -4.063 -3.823 -2.037 1.00 0.00 H HETATM 139 H17 UNL 1 -3.681 -6.246 0.056 1.00 0.00 H HETATM 140 H18 UNL 1 -1.968 -6.358 -0.415 1.00 0.00 H HETATM 141 H19 UNL 1 -2.377 -5.729 1.268 1.00 0.00 H HETATM 142 H20 UNL 1 -0.597 -4.768 -0.355 1.00 0.00 H HETATM 143 H21 UNL 1 -1.020 -3.479 -1.460 1.00 0.00 H HETATM 144 H22 UNL 1 -1.016 -3.536 1.559 1.00 0.00 H HETATM 145 H23 UNL 1 1.151 -4.473 0.643 1.00 0.00 H HETATM 146 H24 UNL 1 3.362 -3.829 -0.095 1.00 0.00 H HETATM 147 H25 UNL 1 3.214 -3.470 1.626 1.00 0.00 H HETATM 148 H26 UNL 1 2.842 -1.583 -0.767 1.00 0.00 H HETATM 149 H27 UNL 1 6.388 -2.069 1.195 1.00 0.00 H HETATM 150 H28 UNL 1 5.558 -0.892 2.234 1.00 0.00 H HETATM 151 H29 UNL 1 4.940 -2.609 2.012 1.00 0.00 H HETATM 152 H30 UNL 1 5.995 -2.806 -0.533 1.00 0.00 H HETATM 153 H31 UNL 1 4.452 -2.713 -1.396 1.00 0.00 H HETATM 154 H32 UNL 1 5.104 -0.627 -2.513 1.00 0.00 H HETATM 155 H33 UNL 1 6.348 -1.876 -2.610 1.00 0.00 H HETATM 156 H34 UNL 1 7.083 0.437 -2.219 1.00 0.00 H HETATM 157 H35 UNL 1 8.869 0.222 -2.481 1.00 0.00 H HETATM 158 H36 UNL 1 10.857 -2.619 -3.240 1.00 0.00 H HETATM 159 H37 UNL 1 7.674 -1.857 -5.362 1.00 0.00 H HETATM 160 H38 UNL 1 11.013 0.400 -3.377 1.00 0.00 H HETATM 161 H39 UNL 1 12.691 -1.902 -3.549 1.00 0.00 H HETATM 162 H40 UNL 1 12.384 0.258 -1.369 1.00 0.00 H HETATM 163 H41 UNL 1 13.600 -0.649 -0.460 1.00 0.00 H HETATM 164 H42 UNL 1 14.410 -2.508 2.540 1.00 0.00 H HETATM 165 H43 UNL 1 14.164 -0.287 3.212 1.00 0.00 H HETATM 166 H44 UNL 1 14.009 0.323 1.496 1.00 0.00 H HETATM 167 H45 UNL 1 15.593 -0.131 2.171 1.00 0.00 H HETATM 168 H46 UNL 1 16.354 -2.409 1.385 1.00 0.00 H HETATM 169 H47 UNL 1 16.836 -0.804 0.078 1.00 0.00 H HETATM 170 H48 UNL 1 15.911 -3.534 -0.797 1.00 0.00 H HETATM 171 H49 UNL 1 13.594 -4.205 0.667 1.00 0.00 H HETATM 172 H50 UNL 1 14.465 -2.220 -1.969 1.00 0.00 H HETATM 173 H51 UNL 1 13.457 -4.127 -2.288 1.00 0.00 H HETATM 174 H52 UNL 1 10.274 -0.162 0.213 1.00 0.00 H HETATM 175 H53 UNL 1 10.426 1.608 1.008 1.00 0.00 H HETATM 176 H54 UNL 1 9.374 3.494 2.088 1.00 0.00 H HETATM 177 H55 UNL 1 7.426 4.537 0.890 1.00 0.00 H HETATM 178 H56 UNL 1 8.621 5.732 0.136 1.00 0.00 H HETATM 179 H57 UNL 1 9.080 6.620 1.999 1.00 0.00 H HETATM 180 H58 UNL 1 10.786 5.507 2.063 1.00 0.00 H HETATM 181 H59 UNL 1 11.861 5.890 -0.096 1.00 0.00 H HETATM 182 H60 UNL 1 12.880 4.372 1.121 1.00 0.00 H HETATM 183 H61 UNL 1 12.850 3.105 2.794 1.00 0.00 H HETATM 184 H62 UNL 1 12.616 2.182 0.126 1.00 0.00 H HETATM 185 H63 UNL 1 12.208 3.174 -1.835 1.00 0.00 H HETATM 186 H64 UNL 1 6.754 2.314 -1.524 1.00 0.00 H HETATM 187 H65 UNL 1 5.798 2.771 -0.051 1.00 0.00 H HETATM 188 H66 UNL 1 4.974 2.005 -1.477 1.00 0.00 H HETATM 189 H67 UNL 1 6.513 1.615 1.657 1.00 0.00 H HETATM 190 H68 UNL 1 4.136 0.294 -0.977 1.00 0.00 H HETATM 191 H69 UNL 1 4.568 0.900 2.015 1.00 0.00 H HETATM 192 H70 UNL 1 4.085 2.003 0.716 1.00 0.00 H HETATM 193 H71 UNL 1 1.947 1.240 0.569 1.00 0.00 H HETATM 194 H72 UNL 1 2.325 0.973 2.263 1.00 0.00 H HETATM 195 H73 UNL 1 1.778 -0.501 3.212 1.00 0.00 H HETATM 196 H74 UNL 1 2.990 -1.764 3.045 1.00 0.00 H HETATM 197 H75 UNL 1 1.250 -2.118 2.686 1.00 0.00 H HETATM 198 H76 UNL 1 0.035 0.021 -1.127 1.00 0.00 H HETATM 199 H77 UNL 1 0.915 -1.451 -1.586 1.00 0.00 H HETATM 200 H78 UNL 1 1.785 0.098 -1.100 1.00 0.00 H HETATM 201 H79 UNL 1 0.250 0.325 2.174 1.00 0.00 H HETATM 202 H80 UNL 1 -0.452 0.694 0.598 1.00 0.00 H HETATM 203 H81 UNL 1 -2.228 -0.047 1.750 1.00 0.00 H HETATM 204 H82 UNL 1 -1.167 -0.750 3.646 1.00 0.00 H HETATM 205 H83 UNL 1 -5.855 -0.749 -1.183 1.00 0.00 H HETATM 206 H84 UNL 1 -7.095 -0.304 -0.047 1.00 0.00 H HETATM 207 H85 UNL 1 -9.555 2.884 -0.258 1.00 0.00 H HETATM 208 H86 UNL 1 -6.725 3.460 -0.626 1.00 0.00 H HETATM 209 H87 UNL 1 -8.111 4.548 -0.681 1.00 0.00 H HETATM 210 H88 UNL 1 -7.391 4.250 0.906 1.00 0.00 H HETATM 211 H89 UNL 1 -9.927 2.177 1.758 1.00 0.00 H HETATM 212 H90 UNL 1 -10.760 3.541 2.383 1.00 0.00 H HETATM 213 H91 UNL 1 -12.193 4.874 2.062 1.00 0.00 H HETATM 214 H92 UNL 1 -11.931 6.585 1.507 1.00 0.00 H HETATM 215 H93 UNL 1 -10.976 7.045 3.876 1.00 0.00 H HETATM 216 H94 UNL 1 -13.534 5.786 3.873 1.00 0.00 H HETATM 217 H95 UNL 1 -11.976 4.222 4.416 1.00 0.00 H HETATM 218 H96 UNL 1 -12.061 5.846 6.068 1.00 0.00 H HETATM 219 H97 UNL 1 -9.204 5.460 4.217 1.00 0.00 H HETATM 220 H98 UNL 1 -10.232 3.224 5.371 1.00 0.00 H HETATM 221 H99 UNL 1 -7.465 1.948 3.222 1.00 0.00 H HETATM 222 HA0 UNL 1 -7.675 0.598 4.559 1.00 0.00 H HETATM 223 HA1 UNL 1 -8.356 -2.074 2.453 1.00 0.00 H HETATM 224 HA2 UNL 1 -7.817 -4.425 2.833 1.00 0.00 H HETATM 225 HA3 UNL 1 -7.111 -4.071 4.437 1.00 0.00 H HETATM 226 HA4 UNL 1 -6.462 -2.680 2.020 1.00 0.00 H HETATM 227 HA5 UNL 1 -10.331 -2.426 3.417 1.00 0.00 H HETATM 228 HA6 UNL 1 -10.454 -4.325 4.316 1.00 0.00 H HETATM 229 HA7 UNL 1 -8.809 -1.936 6.022 1.00 0.00 H HETATM 230 HA8 UNL 1 -10.865 -1.575 6.889 1.00 0.00 H HETATM 231 HA9 UNL 1 -10.469 -0.156 4.188 1.00 0.00 H HETATM 232 HB0 UNL 1 -10.389 0.540 6.378 1.00 0.00 H HETATM 233 HB1 UNL 1 -6.187 0.227 1.907 1.00 0.00 H HETATM 234 HB2 UNL 1 -5.176 2.204 0.804 1.00 0.00 H HETATM 235 HB3 UNL 1 -5.645 -0.710 -3.416 1.00 0.00 H HETATM 236 HB4 UNL 1 -7.134 -1.195 -3.991 1.00 0.00 H HETATM 237 HB5 UNL 1 -9.423 -0.813 -6.594 1.00 0.00 H HETATM 238 HB6 UNL 1 -8.440 -2.978 -6.661 1.00 0.00 H HETATM 239 HB7 UNL 1 -7.421 -2.748 -5.244 1.00 0.00 H HETATM 240 HB8 UNL 1 -6.246 -2.399 -7.108 1.00 0.00 H HETATM 241 HB9 UNL 1 -10.901 -1.314 -4.811 1.00 0.00 H HETATM 242 HC0 UNL 1 -11.130 -3.400 -5.298 1.00 0.00 H HETATM 243 HC1 UNL 1 -8.633 -2.888 -3.448 1.00 0.00 H HETATM 244 HC2 UNL 1 -10.334 -3.595 -2.448 1.00 0.00 H HETATM 245 HC3 UNL 1 -8.366 -1.115 -1.934 1.00 0.00 H HETATM 246 HC4 UNL 1 -10.443 0.166 -3.466 1.00 0.00 H CONECT 1 2 123 124 125 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 110 126 CONECT 6 7 8 127 CONECT 7 128 129 130 CONECT 8 9 CONECT 9 10 78 131 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 76 CONECT 14 15 132 133 CONECT 15 16 134 135 CONECT 16 17 18 19 CONECT 17 136 137 138 CONECT 18 139 140 141 CONECT 19 20 142 143 CONECT 20 21 144 CONECT 21 22 22 73 CONECT 22 23 145 CONECT 23 24 146 147 CONECT 24 25 71 148 CONECT 25 26 27 68 CONECT 26 149 150 151 CONECT 27 28 152 153 CONECT 28 29 154 155 CONECT 29 30 64 156 CONECT 30 31 CONECT 31 32 51 157 CONECT 32 33 CONECT 33 34 37 158 CONECT 34 35 35 36 CONECT 36 159 CONECT 37 38 39 160 CONECT 38 161 CONECT 39 40 51 162 CONECT 40 41 CONECT 41 42 49 163 CONECT 42 43 CONECT 43 44 45 164 CONECT 44 165 166 167 CONECT 45 46 47 168 CONECT 46 169 CONECT 47 48 49 170 CONECT 48 171 CONECT 49 50 172 CONECT 50 173 CONECT 51 52 174 CONECT 52 53 CONECT 53 54 62 175 CONECT 54 55 CONECT 55 56 58 176 CONECT 56 57 177 178 CONECT 57 179 CONECT 58 59 60 180 CONECT 59 181 CONECT 60 61 62 182 CONECT 61 183 CONECT 62 63 184 CONECT 63 185 CONECT 64 65 66 68 CONECT 65 186 187 188 CONECT 66 67 67 189 CONECT 68 69 190 CONECT 69 70 191 192 CONECT 70 71 193 194 CONECT 71 72 73 CONECT 72 195 196 197 CONECT 73 74 75 CONECT 74 198 199 200 CONECT 75 76 201 202 CONECT 76 77 203 CONECT 77 204 CONECT 78 79 110 205 CONECT 79 80 CONECT 80 81 108 206 CONECT 81 82 CONECT 82 83 84 207 CONECT 83 208 209 210 CONECT 84 85 95 211 CONECT 85 86 CONECT 86 87 93 212 CONECT 87 88 CONECT 88 89 213 214 CONECT 89 90 91 215 CONECT 90 216 CONECT 91 92 93 217 CONECT 92 218 CONECT 93 94 219 CONECT 94 220 CONECT 95 96 108 221 CONECT 96 97 CONECT 97 98 106 222 CONECT 98 99 CONECT 99 100 102 223 CONECT 100 101 224 225 CONECT 101 226 CONECT 102 103 104 227 CONECT 103 228 CONECT 104 105 106 229 CONECT 105 230 CONECT 106 107 231 CONECT 107 232 CONECT 108 109 233 CONECT 109 234 CONECT 110 111 235 CONECT 111 112 CONECT 112 113 121 236 CONECT 113 114 CONECT 114 115 117 237 CONECT 115 116 238 239 CONECT 116 240 CONECT 117 118 119 241 CONECT 118 242 CONECT 119 120 121 243 CONECT 120 244 CONECT 121 122 245 CONECT 122 246 END SMILES for HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(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(CO)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 HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)InChI=1S/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104) Structure for HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)
3D Structure for HMDB0036951 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H124O43 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1761.8041 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1760.751632714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-(hydroxymethyl)oxan-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-(hydroxymethyl)oxan-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 | 299184-60-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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(CO)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/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JOBJJOSSDRZNJO-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
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB015921 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752108 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
