Showing metabocard for QS 18 (HMDB0033575)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 18:18:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0033575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | QS 18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | QS 18 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 QS 18. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0033575 (QS 18)
Mrv0541 05061307122D
149162 0 0 0 0 999 V2000
5.7803 -1.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2105 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 -0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 -3.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2487 5.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 5.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 3.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 -1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4960 -2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4935 3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4948 1.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2080 6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4948 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0033575 (QS 18)HMDB0033575
RDKit 3D
QS 18
307320 0 0 0 0 0 0 0 0999 V2000
2.1237 -5.6299 -3.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 -5.9285 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 -4.6259 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -4.0835 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 -4.8428 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -5.4885 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -4.7541 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 -4.6236 -0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -3.3891 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 -2.8286 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 -3.4379 1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -1.6542 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 -1.1809 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 0.2084 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 0.1978 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 1.2031 -0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 0.9048 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 0.8640 -0.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 1.8529 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 2.7534 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4666 1.6761 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 0.5056 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 0.8517 -2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4432 2.0230 -2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 3.0985 -3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 1.5256 -2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 2.6155 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 2.8631 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 3.2024 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 2.9502 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 3.2839 3.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 3.9345 3.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 3.2926 5.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8733 3.3893 6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 1.8318 4.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 1.3068 6.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 2.1040 6.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 1.9915 5.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5671 1.2969 5.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 0.0766 5.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 -0.7896 6.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 -2.0868 5.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 -3.0353 5.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -2.2767 4.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
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120122 1 0
122123 1 0
111124 1 0
124125 1 0
85126 1 0
126127 1 0
5128 1 0
128129 1 0
129130 2 0
129131 1 0
131132 1 0
132133 1 0
132134 1 0
134135 1 0
135136 1 0
136137 1 0
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138139 1 0
139140 1 0
140141 1 0
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142143 1 0
142144 1 0
144145 1 0
135146 1 0
146147 1 0
146148 1 0
148149 1 0
126 13 1 0
144137 1 0
28 21 1 0
80 29 1 0
124 87 1 0
83 21 1 0
109 93 1 0
122113 1 0
78 32 1 0
107100 1 0
75 33 1 0
58 39 1 0
69 60 1 0
56 49 1 0
1150 1 0
1151 1 0
1152 1 0
2153 1 0
2154 1 0
3155 1 0
4156 1 0
4157 1 0
4158 1 0
5159 1 0
6160 1 0
6161 1 0
7162 1 0
8163 1 0
9164 1 0
9165 1 0
13166 1 0
14167 1 0
15168 1 0
15169 1 0
15170 1 0
17171 1 0
22172 1 0
22173 1 0
23174 1 0
23175 1 0
25176 1 0
25177 1 0
25178 1 0
26179 1 0
26180 1 0
26181 1 0
27182 1 0
27183 1 0
28184 1 0
30185 1 0
31186 1 0
31187 1 0
32188 1 0
34189 1 0
34190 1 0
34191 1 0
35192 1 0
35193 1 0
36194 1 0
36195 1 0
37196 1 0
39197 1 0
41198 1 0
44199 1 0
45200 1 0
46201 1 0
47202 1 0
49203 1 0
51204 1 0
51205 1 0
52206 1 0
53207 1 0
54208 1 0
55209 1 0
56210 1 0
57211 1 0
58212 1 0
60213 1 0
62214 1 0
63215 1 0
63216 1 0
64217 1 0
65218 1 0
66219 1 0
67220 1 0
68221 1 0
69222 1 0
70223 1 0
72224 1 0
72225 1 0
72226 1 0
73227 1 0
75228 1 0
76229 1 0
76230 1 0
77231 1 0
77232 1 0
79233 1 0
79234 1 0
79235 1 0
81236 1 0
81237 1 0
81238 1 0
82239 1 0
82240 1 0
83241 1 0
84242 1 0
85243 1 0
87244 1 0
89245 1 0
90246 1 0
90247 1 0
90248 1 0
91249 1 0
93250 1 0
95251 1 0
95252 1 0
96253 1 0
97254 1 0
98255 1 0
100256 1 0
102257 1 0
102258 1 0
104259 1 0
105260 1 0
105261 1 0
106262 1 0
107263 1 0
108264 1 0
109265 1 0
110266 1 0
111267 1 0
113268 1 0
115269 1 0
116270 1 0
116271 1 0
117272 1 0
118273 1 0
119274 1 0
120275 1 0
121276 1 0
122277 1 0
123278 1 0
124279 1 0
125280 1 0
126281 1 0
127282 1 0
131283 1 0
131284 1 0
132285 1 0
133286 1 0
134287 1 0
134288 1 0
135289 1 0
137290 1 0
139291 1 0
140292 1 0
140293 1 0
141294 1 0
142295 1 0
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144297 1 0
145298 1 0
146299 1 0
147300 1 0
147301 1 0
147302 1 0
148303 1 0
148304 1 0
149305 1 0
149306 1 0
149307 1 0
M END
3D SDF for HMDB0033575 (QS 18)
Mrv0541 05061307122D
149162 0 0 0 0 999 V2000
5.7803 -1.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2105 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 -0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 -3.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2487 5.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 5.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 3.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 -1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4960 -2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 4.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2092 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3527 -3.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6382 -1.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 1.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 4.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7947 -2.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9078 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2236 2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9237 4.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0382 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5721 8.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9401 8.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 4.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6382 -2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9381 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6382 4.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2092 -0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0671 -2.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 7.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7946 -1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0873 -1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9237 -1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9381 1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 8.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5091 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6748 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 8.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5091 -0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2236 1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8678 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 8.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7947 0.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9237 6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 5.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 2.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 5.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6382 5.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 6.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0201 7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5091 1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2092 5.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 -1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 -0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 4.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3526 6.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 5.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 2.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 2.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7651 8.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 3.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 6.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 -2.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2433 -1.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 -0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1241 7.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 0.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9237 -3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6525 2.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3526 4.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1145 2.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2093 -1.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 3.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6525 1.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 8.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2236 -1.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0104 0.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 9.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2825 0.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7086 0.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2547 0.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 8.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2796 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 3.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7947 2.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9237 6.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 6.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8047 7.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 3.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 3.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 2.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 8.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5091 2.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2092 4.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6852 7.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 4.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 2.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9237 -0.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0671 -1.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5352 -1.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 6.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 -0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9368 1.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 1.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4947 6.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3527 6.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7946 1.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 6.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 2.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 4.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 0.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 3.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
16 15 1 0 0 0 0
19 18 1 0 0 0 0
20 17 1 0 0 0 0
22 21 1 0 0 0 0
37 3 1 0 0 0 0
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39 5 1 0 0 0 0
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41 23 1 0 0 0 0
41 26 1 0 0 0 0
42 24 1 0 0 0 0
42 25 1 0 0 0 0
43 15 2 0 0 0 0
44 27 1 0 0 0 0
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45 32 1 0 0 0 0
46 33 1 0 0 0 0
47 23 1 0 0 0 0
47 37 1 0 0 0 0
48 24 1 0 0 0 0
48 38 1 0 0 0 0
49 29 1 0 0 0 0
50 30 1 0 0 0 0
51 31 1 0 0 0 0
52 17 1 0 0 0 0
53 16 1 0 0 0 0
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55 18 1 0 0 0 0
56 25 1 0 0 0 0
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58 45 1 0 0 0 0
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61 51 1 0 0 0 0
62 59 1 0 0 0 0
63 60 1 0 0 0 0
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65 61 1 0 0 0 0
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67 63 1 0 0 0 0
72 39 1 0 0 0 0
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73 40 1 0 0 0 0
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95 20 1 0 0 0 0
95 53 1 0 0 0 0
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96 43 1 0 0 0 0
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97 35 1 0 0 0 0
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97 80 1 0 0 0 0
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99 29 1 0 0 0 0
100 30 1 0 0 0 0
101 31 1 0 0 0 0
102 34 2 0 0 0 0
103 35 1 0 0 0 0
104 41 1 0 0 0 0
105 42 1 0 0 0 0
106 45 1 0 0 0 0
107 46 1 0 0 0 0
108 54 1 0 0 0 0
109 56 2 0 0 0 0
110 57 2 0 0 0 0
111 58 1 0 0 0 0
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113 60 1 0 0 0 0
114 61 1 0 0 0 0
115 62 1 0 0 0 0
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120 67 1 0 0 0 0
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125 80 1 0 0 0 0
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127 81 1 0 0 0 0
128 91 2 0 0 0 0
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130 32 1 0 0 0 0
130 82 1 0 0 0 0
131 33 1 0 0 0 0
131 83 1 0 0 0 0
132 36 1 0 0 0 0
132 90 1 0 0 0 0
133 40 1 0 0 0 0
133 87 1 0 0 0 0
134 39 1 0 0 0 0
134 88 1 0 0 0 0
135 47 1 0 0 0 0
135 56 1 0 0 0 0
136 48 1 0 0 0 0
136 84 1 0 0 0 0
137 51 1 0 0 0 0
137 84 1 0 0 0 0
138 49 1 0 0 0 0
138 85 1 0 0 0 0
139 50 1 0 0 0 0
139 86 1 0 0 0 0
140 55 1 0 0 0 0
140 89 1 0 0 0 0
141 57 1 0 0 0 0
141 72 1 0 0 0 0
142 73 1 0 0 0 0
142 83 1 0 0 0 0
143 74 1 0 0 0 0
143 90 1 0 0 0 0
144 75 1 0 0 0 0
144 82 1 0 0 0 0
145 76 1 0 0 0 0
145 85 1 0 0 0 0
146 77 1 0 0 0 0
146 89 1 0 0 0 0
147 78 1 0 0 0 0
147 87 1 0 0 0 0
148 79 1 0 0 0 0
148 86 1 0 0 0 0
149 88 1 0 0 0 0
149 91 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033575
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-65(118)61(114)51(31-101)137-84)23-41(104)26-57(110)141-72-39(5)134-88(78(68(72)121)147-87-71(124)76(145-85-66(119)62(115)59(112)49(29-99)138-85)73(40(6)133-87)142-83-70(123)74(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(148-86-67(120)63(116)60(113)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-64(117)58(111)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127)
> <INCHI_KEY>
QSLOMCJHFMYZKQ-UHFFFAOYSA-N
> <FORMULA>
C98H158O51
> <MOLECULAR_WEIGHT>
2152.2725
> <EXACT_MASS>
2150.977000778
> <JCHEM_ACCEPTOR_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
219.62481521649647
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.69
> <JCHEM_LOGP>
-5.159911045333331
> <ALOGPS_LOGS>
-2.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.511766298695832
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826180921316
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476948998377486
> <JCHEM_POLAR_SURFACE_AREA>
795.9300000000006
> <JCHEM_REFRACTIVITY>
489.61159999999944
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0033575 (QS 18)HMDB0033575
RDKit 3D
QS 18
307320 0 0 0 0 0 0 0 0999 V2000
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2.5944 2.6958 -7.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2482 2.1290 -6.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 4.0101 -8.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 1.0936 -9.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 2.3884 -7.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 -2.0622 -4.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6787 -0.6295 -6.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4797 -0.7269 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0148 -2.3227 3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -2.8542 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3838 -0.9333 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1057 -1.9383 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0968 -0.7678 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2499 0.1888 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1244 0.0673 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7595 1.5140 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1034 0.4091 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7311 3.1138 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5658 2.4169 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5541 2.6104 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4644 1.5392 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4603 0.0067 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6131 -3.3837 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8365 -1.9048 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8821 -3.7113 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2720 -3.0608 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -3.7330 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7845 -3.4584 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0170 -5.4763 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8482 -5.8855 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 -5.4997 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
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149306 1 0
149307 1 0
M END
PDB for HMDB0033575 (QS 18)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 10.790 -3.316 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 22.793 -5.626 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.790 -0.236 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.126 -7.166 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.789 2.074 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.124 8.234 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.464 10.953 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.444 10.953 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.214 5.924 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.558 0.894 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.533 5.869 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.213 3.613 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.124 -2.546 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 21.459 -4.856 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.547 7.464 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.881 6.694 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.881 2.074 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.882 4.384 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.548 5.154 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.547 2.844 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.788 9.004 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.788 7.463 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.457 1.304 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.458 -5.627 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.125 -3.316 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.124 3.614 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.120 9.004 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.120 4.384 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.122 12.853 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -14.550 -4.086 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 24.095 -2.189 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -17.217 5.154 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.791 8.233 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.538 0.894 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 19.735 15.544 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 16.688 15.223 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.124 -1.006 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 20.126 -5.626 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.789 3.613 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.790 9.004 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 12.124 2.073 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 16.125 -4.856 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.213 6.694 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.120 7.464 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -18.551 4.384 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 16.125 9.003 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.457 -0.236 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 18.792 -4.857 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.455 13.623 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -14.550 -2.547 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.563 -2.028 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.214 2.843 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.881 5.154 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.454 5.154 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.882 2.844 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 14.791 -2.547 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.790 4.384 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -18.551 2.844 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.455 15.164 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -15.884 -1.776 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 21.793 -0.695 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.789 15.934 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -15.884 -0.236 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -17.217 2.074 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.287 -1.015 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 8.123 15.163 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -14.550 0.534 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.123 5.924 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -13.216 4.384 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 14.791 11.314 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.123 10.543 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 8.123 4.383 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.790 10.544 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 16.125 10.544 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -13.216 2.843 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.456 11.313 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.883 5.154 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 6.789 6.694 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -11.883 2.074 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 18.704 13.759 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -11.883 6.694 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -15.884 2.844 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 13.457 10.544 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 20.126 -2.546 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 8.122 13.624 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -13.216 -0.236 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 8.122 9.004 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.455 5.924 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -10.549 2.844 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 17.458 12.854 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 2.788 5.924 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 1.454 9.774 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.214 4.384 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -6.548 2.073 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.547 4.383 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -1.213 5.153 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 18.228 15.223 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 1.454 6.693 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 4.121 11.314 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -13.216 -4.856 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 24.721 -3.596 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -7.011 -0.553 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 20.765 14.399 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 10.790 1.303 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 14.791 -5.626 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -19.885 5.154 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 17.458 8.234 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 2.080 3.747 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 13.457 -3.317 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 10.790 5.923 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -19.885 2.074 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 4.121 15.934 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -17.217 -2.546 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 22.419 0.712 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 6.789 17.474 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -17.327 0.149 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -18.123 0.828 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 19.142 0.016 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 9.456 15.933 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 -15.455 1.780 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 9.456 6.694 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -14.550 5.154 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 14.791 12.854 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 6.789 11.314 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 20.169 13.283 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 -13.216 7.464 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 -10.549 7.464 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 2.788 4.384 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 18.067 16.755 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 -15.884 4.384 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 13.457 9.004 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 16.212 13.759 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 9.456 8.234 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 5.455 4.384 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 14.791 -1.006 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 18.792 -3.316 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 21.532 -3.173 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 6.789 12.854 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 -13.216 -1.777 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 -9.215 2.074 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 9.456 3.614 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 12.123 11.314 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 17.458 11.314 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 -14.550 2.073 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 9.456 12.854 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -10.549 4.383 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 6.789 8.234 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 -11.883 0.534 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 4.121 6.694 0.000 0.00 0.00 O+0 CONECT 1 13 CONECT 2 14 CONECT 3 37 CONECT 4 38 CONECT 5 39 CONECT 6 40 CONECT 7 92 CONECT 8 92 CONECT 9 93 CONECT 10 94 CONECT 11 95 CONECT 12 96 CONECT 13 1 37 CONECT 14 2 38 CONECT 15 16 43 CONECT 16 15 53 CONECT 17 20 52 CONECT 18 19 55 CONECT 19 18 93 CONECT 20 17 95 CONECT 21 22 92 CONECT 22 21 98 CONECT 23 41 47 CONECT 24 42 48 CONECT 25 42 56 CONECT 26 41 57 CONECT 27 44 92 CONECT 28 54 96 CONECT 29 49 99 CONECT 30 50 100 CONECT 31 51 101 CONECT 32 45 130 CONECT 33 46 131 CONECT 34 94 102 CONECT 35 97 103 CONECT 36 97 132 CONECT 37 3 13 47 CONECT 38 4 14 48 CONECT 39 5 72 134 CONECT 40 6 73 133 CONECT 41 23 26 104 CONECT 42 24 25 105 CONECT 43 15 44 96 CONECT 44 27 43 98 CONECT 45 32 58 106 CONECT 46 33 74 107 CONECT 47 23 37 135 CONECT 48 24 38 136 CONECT 49 29 59 138 CONECT 50 30 60 139 CONECT 51 31 61 137 CONECT 52 17 93 94 CONECT 53 16 93 95 CONECT 54 28 98 108 CONECT 55 18 94 140 CONECT 56 25 109 135 CONECT 57 26 110 141 CONECT 58 45 64 111 CONECT 59 49 62 112 CONECT 60 50 63 113 CONECT 61 51 65 114 CONECT 62 59 66 115 CONECT 63 60 67 116 CONECT 64 58 82 117 CONECT 65 61 84 118 CONECT 66 62 85 119 CONECT 67 63 86 120 CONECT 68 72 78 121 CONECT 69 75 77 122 CONECT 70 74 83 123 CONECT 71 76 87 124 CONECT 72 39 68 141 CONECT 73 40 76 142 CONECT 74 46 70 143 CONECT 75 69 79 144 CONECT 76 71 73 145 CONECT 77 69 81 146 CONECT 78 68 88 147 CONECT 79 75 89 148 CONECT 80 90 97 125 CONECT 81 77 126 127 CONECT 82 64 130 144 CONECT 83 70 131 142 CONECT 84 65 136 137 CONECT 85 66 138 145 CONECT 86 67 139 148 CONECT 87 71 133 147 CONECT 88 78 134 149 CONECT 89 79 140 146 CONECT 90 80 132 143 CONECT 91 98 128 149 CONECT 92 7 8 21 27 CONECT 93 9 19 52 53 CONECT 94 10 34 52 55 CONECT 95 11 20 53 96 CONECT 96 12 28 43 95 CONECT 97 35 36 80 129 CONECT 98 22 44 54 91 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 34 CONECT 103 35 CONECT 104 41 CONECT 105 42 CONECT 106 45 CONECT 107 46 CONECT 108 54 CONECT 109 56 CONECT 110 57 CONECT 111 58 CONECT 112 59 CONECT 113 60 CONECT 114 61 CONECT 115 62 CONECT 116 63 CONECT 117 64 CONECT 118 65 CONECT 119 66 CONECT 120 67 CONECT 121 68 CONECT 122 69 CONECT 123 70 CONECT 124 71 CONECT 125 80 CONECT 126 81 CONECT 127 81 CONECT 128 91 CONECT 129 97 CONECT 130 32 82 CONECT 131 33 83 CONECT 132 36 90 CONECT 133 40 87 CONECT 134 39 88 CONECT 135 47 56 CONECT 136 48 84 CONECT 137 51 84 CONECT 138 49 85 CONECT 139 50 86 CONECT 140 55 89 CONECT 141 57 72 CONECT 142 73 83 CONECT 143 74 90 CONECT 144 75 82 CONECT 145 76 85 CONECT 146 77 89 CONECT 147 78 87 CONECT 148 79 86 CONECT 149 88 91 MASTER 0 0 0 0 0 0 0 0 149 0 324 0 END 3D PDB for HMDB0033575 (QS 18)COMPND HMDB0033575 HETATM 1 C1 UNL 1 2.124 -5.630 -3.384 1.00 0.00 C HETATM 2 C2 UNL 1 2.033 -5.928 -1.899 1.00 0.00 C HETATM 3 C3 UNL 1 2.155 -4.626 -1.118 1.00 0.00 C HETATM 4 C4 UNL 1 3.533 -4.083 -1.506 1.00 0.00 C HETATM 5 C5 UNL 1 2.115 -4.843 0.337 1.00 0.00 C HETATM 6 C6 UNL 1 0.852 -5.489 0.843 1.00 0.00 C HETATM 7 C7 UNL 1 -0.408 -4.754 0.556 1.00 0.00 C HETATM 8 O1 UNL 1 -0.618 -4.624 -0.838 1.00 0.00 O HETATM 9 C8 UNL 1 -0.508 -3.389 1.211 1.00 0.00 C HETATM 10 C9 UNL 1 -1.830 -2.829 0.801 1.00 0.00 C HETATM 11 O2 UNL 1 -2.879 -3.438 1.117 1.00 0.00 O HETATM 12 O3 UNL 1 -1.967 -1.654 0.078 1.00 0.00 O HETATM 13 C10 UNL 1 -3.244 -1.181 -0.260 1.00 0.00 C HETATM 14 C11 UNL 1 -3.510 0.208 0.256 1.00 0.00 C HETATM 15 C12 UNL 1 -3.123 0.198 1.719 1.00 0.00 C HETATM 16 O4 UNL 1 -2.929 1.203 -0.422 1.00 0.00 O HETATM 17 C13 UNL 1 -2.022 0.905 -1.437 1.00 0.00 C HETATM 18 O5 UNL 1 -0.768 0.864 -0.862 1.00 0.00 O HETATM 19 C14 UNL 1 0.216 1.853 -1.108 1.00 0.00 C HETATM 20 O6 UNL 1 -0.063 2.753 -1.902 1.00 0.00 O HETATM 21 C15 UNL 1 1.467 1.676 -0.363 1.00 0.00 C HETATM 22 C16 UNL 1 2.194 0.506 -0.927 1.00 0.00 C HETATM 23 C17 UNL 1 2.490 0.852 -2.387 1.00 0.00 C HETATM 24 C18 UNL 1 3.443 2.023 -2.474 1.00 0.00 C HETATM 25 C19 UNL 1 2.989 3.098 -3.431 1.00 0.00 C HETATM 26 C20 UNL 1 4.782 1.526 -2.973 1.00 0.00 C HETATM 27 C21 UNL 1 3.684 2.615 -1.094 1.00 0.00 C HETATM 28 C22 UNL 1 2.410 2.863 -0.363 1.00 0.00 C HETATM 29 C23 UNL 1 2.580 3.202 1.078 1.00 0.00 C HETATM 30 C24 UNL 1 3.578 2.950 1.846 1.00 0.00 C HETATM 31 C25 UNL 1 3.748 3.284 3.290 1.00 0.00 C HETATM 32 C26 UNL 1 2.574 3.935 3.913 1.00 0.00 C HETATM 33 C27 UNL 1 1.905 3.293 5.059 1.00 0.00 C HETATM 34 C28 UNL 1 2.873 3.389 6.256 1.00 0.00 C HETATM 35 C29 UNL 1 1.581 1.832 4.971 1.00 0.00 C HETATM 36 C30 UNL 1 0.701 1.307 6.042 1.00 0.00 C HETATM 37 C31 UNL 1 -0.480 2.104 6.468 1.00 0.00 C HETATM 38 O7 UNL 1 -1.441 1.992 5.450 1.00 0.00 O HETATM 39 C32 UNL 1 -2.567 1.297 5.820 1.00 0.00 C HETATM 40 O8 UNL 1 -2.721 0.077 5.147 1.00 0.00 O HETATM 41 C33 UNL 1 -3.374 -0.790 6.020 1.00 0.00 C HETATM 42 C34 UNL 1 -3.672 -2.087 5.370 1.00 0.00 C HETATM 43 O9 UNL 1 -4.225 -3.035 5.991 1.00 0.00 O HETATM 44 O10 UNL 1 -3.343 -2.277 4.046 1.00 0.00 O HETATM 45 C35 UNL 1 -4.540 -0.193 6.699 1.00 0.00 C HETATM 46 O11 UNL 1 -5.673 -0.948 6.244 1.00 0.00 O HETATM 47 C36 UNL 1 -4.888 1.214 6.498 1.00 0.00 C HETATM 48 O12 UNL 1 -4.946 1.811 7.783 1.00 0.00 O HETATM 49 C37 UNL 1 -6.205 2.365 8.032 1.00 0.00 C HETATM 50 O13 UNL 1 -6.028 3.650 8.470 1.00 0.00 O HETATM 51 C38 UNL 1 -7.165 4.308 8.858 1.00 0.00 C HETATM 52 C39 UNL 1 -7.704 3.656 10.110 1.00 0.00 C HETATM 53 O14 UNL 1 -6.713 3.752 11.084 1.00 0.00 O HETATM 54 C40 UNL 1 -7.995 2.200 9.773 1.00 0.00 C HETATM 55 O15 UNL 1 -9.043 2.182 8.882 1.00 0.00 O HETATM 56 C41 UNL 1 -6.787 1.519 9.183 1.00 0.00 C HETATM 57 O16 UNL 1 -7.134 0.287 8.680 1.00 0.00 O HETATM 58 C42 UNL 1 -3.868 2.001 5.720 1.00 0.00 C HETATM 59 O17 UNL 1 -4.295 2.231 4.416 1.00 0.00 O HETATM 60 C43 UNL 1 -4.450 3.556 4.112 1.00 0.00 C HETATM 61 O18 UNL 1 -5.810 3.842 4.062 1.00 0.00 O HETATM 62 C44 UNL 1 -6.549 3.319 3.068 1.00 0.00 C HETATM 63 C45 UNL 1 -7.124 1.982 3.520 1.00 0.00 C HETATM 64 O19 UNL 1 -7.878 1.518 2.418 1.00 0.00 O HETATM 65 C46 UNL 1 -5.729 3.019 1.846 1.00 0.00 C HETATM 66 O20 UNL 1 -6.511 2.899 0.697 1.00 0.00 O HETATM 67 C47 UNL 1 -4.668 4.080 1.694 1.00 0.00 C HETATM 68 O21 UNL 1 -3.907 3.980 0.567 1.00 0.00 O HETATM 69 C48 UNL 1 -3.736 4.069 2.907 1.00 0.00 C HETATM 70 O22 UNL 1 -3.280 5.381 3.060 1.00 0.00 O HETATM 71 C49 UNL 1 -0.079 3.552 6.620 1.00 0.00 C HETATM 72 C50 UNL 1 -1.340 4.447 6.745 1.00 0.00 C HETATM 73 C51 UNL 1 0.648 3.809 7.870 1.00 0.00 C HETATM 74 O23 UNL 1 0.909 4.922 8.269 1.00 0.00 O HETATM 75 C52 UNL 1 0.570 3.940 5.356 1.00 0.00 C HETATM 76 C53 UNL 1 0.646 5.379 5.032 1.00 0.00 C HETATM 77 C54 UNL 1 0.622 5.446 3.496 1.00 0.00 C HETATM 78 C55 UNL 1 1.706 4.622 2.875 1.00 0.00 C HETATM 79 C56 UNL 1 2.652 5.734 2.299 1.00 0.00 C HETATM 80 C57 UNL 1 1.358 3.878 1.669 1.00 0.00 C HETATM 81 C58 UNL 1 0.990 4.957 0.636 1.00 0.00 C HETATM 82 C59 UNL 1 0.360 2.797 1.594 1.00 0.00 C HETATM 83 C60 UNL 1 1.007 1.478 1.085 1.00 0.00 C HETATM 84 O24 UNL 1 0.020 0.522 1.181 1.00 0.00 O HETATM 85 C61 UNL 1 -2.462 -0.141 -2.390 1.00 0.00 C HETATM 86 O25 UNL 1 -1.421 -0.769 -3.007 1.00 0.00 O HETATM 87 C62 UNL 1 -1.123 -0.383 -4.293 1.00 0.00 C HETATM 88 O26 UNL 1 0.137 -0.578 -4.615 1.00 0.00 O HETATM 89 C63 UNL 1 0.576 -1.846 -4.944 1.00 0.00 C HETATM 90 C64 UNL 1 1.974 -1.800 -5.572 1.00 0.00 C HETATM 91 C65 UNL 1 -0.374 -2.687 -5.727 1.00 0.00 C HETATM 92 O27 UNL 1 -1.183 -3.402 -4.922 1.00 0.00 O HETATM 93 C66 UNL 1 -1.648 -4.621 -5.288 1.00 0.00 C HETATM 94 O28 UNL 1 -0.990 -5.709 -4.657 1.00 0.00 O HETATM 95 C67 UNL 1 -1.256 -6.847 -5.408 1.00 0.00 C HETATM 96 C68 UNL 1 -2.447 -6.787 -6.301 1.00 0.00 C HETATM 97 O29 UNL 1 -2.138 -6.504 -7.647 1.00 0.00 O HETATM 98 C69 UNL 1 -3.604 -6.009 -5.780 1.00 0.00 C HETATM 99 O30 UNL 1 -4.442 -5.464 -6.759 1.00 0.00 O HETATM 100 C70 UNL 1 -5.772 -5.818 -6.535 1.00 0.00 C HETATM 101 O31 UNL 1 -6.372 -6.166 -7.716 1.00 0.00 O HETATM 102 C71 UNL 1 -7.709 -5.829 -7.696 1.00 0.00 C HETATM 103 C72 UNL 1 -7.977 -5.013 -6.449 1.00 0.00 C HETATM 104 O32 UNL 1 -8.501 -5.871 -5.495 1.00 0.00 O HETATM 105 C73 UNL 1 -8.927 -3.882 -6.659 1.00 0.00 C HETATM 106 O33 UNL 1 -9.160 -3.151 -5.496 1.00 0.00 O HETATM 107 C74 UNL 1 -6.573 -4.562 -6.096 1.00 0.00 C HETATM 108 O34 UNL 1 -6.228 -3.455 -6.832 1.00 0.00 O HETATM 109 C75 UNL 1 -3.101 -4.841 -4.975 1.00 0.00 C HETATM 110 O35 UNL 1 -3.254 -5.208 -3.603 1.00 0.00 O HETATM 111 C76 UNL 1 -1.327 -1.582 -6.377 1.00 0.00 C HETATM 112 O36 UNL 1 -0.498 -0.525 -6.744 1.00 0.00 O HETATM 113 C77 UNL 1 -0.482 -0.289 -8.106 1.00 0.00 C HETATM 114 O37 UNL 1 0.762 -0.653 -8.609 1.00 0.00 O HETATM 115 C78 UNL 1 1.444 0.314 -9.286 1.00 0.00 C HETATM 116 C79 UNL 1 2.900 -0.169 -9.398 1.00 0.00 C HETATM 117 O38 UNL 1 3.700 0.734 -10.064 1.00 0.00 O HETATM 118 C80 UNL 1 1.477 1.660 -8.642 1.00 0.00 C HETATM 119 O39 UNL 1 2.531 1.759 -7.705 1.00 0.00 O HETATM 120 C81 UNL 1 0.157 2.073 -8.060 1.00 0.00 C HETATM 121 O40 UNL 1 -0.251 3.355 -8.502 1.00 0.00 O HETATM 122 C82 UNL 1 -0.873 1.076 -8.532 1.00 0.00 C HETATM 123 O41 UNL 1 -2.158 1.428 -8.139 1.00 0.00 O HETATM 124 C83 UNL 1 -2.127 -1.180 -5.179 1.00 0.00 C HETATM 125 O42 UNL 1 -3.198 -0.372 -5.472 1.00 0.00 O HETATM 126 C84 UNL 1 -3.452 -1.114 -1.789 1.00 0.00 C HETATM 127 O43 UNL 1 -3.280 -2.428 -2.204 1.00 0.00 O HETATM 128 O44 UNL 1 2.499 -3.738 1.119 1.00 0.00 O HETATM 129 C85 UNL 1 3.631 -3.718 1.950 1.00 0.00 C HETATM 130 O45 UNL 1 4.342 -4.735 1.983 1.00 0.00 O HETATM 131 C86 UNL 1 3.981 -2.543 2.766 1.00 0.00 C HETATM 132 C87 UNL 1 4.329 -1.325 2.023 1.00 0.00 C HETATM 133 O46 UNL 1 4.597 -0.316 3.026 1.00 0.00 O HETATM 134 C88 UNL 1 5.398 -1.283 1.027 1.00 0.00 C HETATM 135 C89 UNL 1 6.813 -1.525 1.420 1.00 0.00 C HETATM 136 O47 UNL 1 7.621 -1.353 0.216 1.00 0.00 O HETATM 137 C90 UNL 1 8.448 -0.246 0.358 1.00 0.00 C HETATM 138 O48 UNL 1 9.773 -0.554 0.268 1.00 0.00 O HETATM 139 C91 UNL 1 10.480 0.494 -0.247 1.00 0.00 C HETATM 140 C92 UNL 1 11.378 1.169 0.764 1.00 0.00 C HETATM 141 O49 UNL 1 12.072 2.240 0.213 1.00 0.00 O HETATM 142 C93 UNL 1 9.529 1.441 -0.899 1.00 0.00 C HETATM 143 O50 UNL 1 9.827 1.675 -2.244 1.00 0.00 O HETATM 144 C94 UNL 1 8.205 0.767 -0.736 1.00 0.00 C HETATM 145 O51 UNL 1 7.719 0.163 -1.877 1.00 0.00 O HETATM 146 C95 UNL 1 7.147 -2.934 1.803 1.00 0.00 C HETATM 147 C96 UNL 1 8.646 -2.903 2.191 1.00 0.00 C HETATM 148 C97 UNL 1 7.039 -3.822 0.550 1.00 0.00 C HETATM 149 C98 UNL 1 7.353 -5.251 0.824 1.00 0.00 C HETATM 150 H1 UNL 1 3.170 -5.720 -3.770 1.00 0.00 H HETATM 151 H2 UNL 1 1.785 -4.606 -3.606 1.00 0.00 H HETATM 152 H3 UNL 1 1.538 -6.394 -3.917 1.00 0.00 H HETATM 153 H4 UNL 1 2.939 -6.563 -1.675 1.00 0.00 H HETATM 154 H5 UNL 1 1.167 -6.523 -1.611 1.00 0.00 H HETATM 155 H6 UNL 1 1.449 -3.861 -1.502 1.00 0.00 H HETATM 156 H7 UNL 1 3.580 -3.007 -1.255 1.00 0.00 H HETATM 157 H8 UNL 1 3.523 -4.096 -2.638 1.00 0.00 H HETATM 158 H9 UNL 1 4.335 -4.708 -1.119 1.00 0.00 H HETATM 159 H10 UNL 1 2.914 -5.627 0.553 1.00 0.00 H HETATM 160 H11 UNL 1 0.774 -6.496 0.391 1.00 0.00 H HETATM 161 H12 UNL 1 0.957 -5.625 1.928 1.00 0.00 H HETATM 162 H13 UNL 1 -1.257 -5.351 0.931 1.00 0.00 H HETATM 163 H14 UNL 1 -0.989 -5.492 -1.135 1.00 0.00 H HETATM 164 H15 UNL 1 0.333 -2.725 1.008 1.00 0.00 H HETATM 165 H16 UNL 1 -0.554 -3.537 2.314 1.00 0.00 H HETATM 166 H17 UNL 1 -3.991 -1.854 0.186 1.00 0.00 H HETATM 167 H18 UNL 1 -4.637 0.319 0.225 1.00 0.00 H HETATM 168 H19 UNL 1 -2.674 1.179 1.950 1.00 0.00 H HETATM 169 H20 UNL 1 -2.366 -0.576 1.963 1.00 0.00 H HETATM 170 H21 UNL 1 -4.000 -0.024 2.368 1.00 0.00 H HETATM 171 H22 UNL 1 -2.019 1.881 -2.054 1.00 0.00 H HETATM 172 H23 UNL 1 3.124 0.240 -0.401 1.00 0.00 H HETATM 173 H24 UNL 1 1.534 -0.373 -0.922 1.00 0.00 H HETATM 174 H25 UNL 1 2.869 0.010 -2.968 1.00 0.00 H HETATM 175 H26 UNL 1 1.529 1.175 -2.829 1.00 0.00 H HETATM 176 H27 UNL 1 2.305 2.698 -4.211 1.00 0.00 H HETATM 177 H28 UNL 1 3.853 3.523 -4.014 1.00 0.00 H HETATM 178 H29 UNL 1 2.552 3.984 -2.902 1.00 0.00 H HETATM 179 H30 UNL 1 5.605 2.223 -2.674 1.00 0.00 H HETATM 180 H31 UNL 1 4.963 0.488 -2.636 1.00 0.00 H HETATM 181 H32 UNL 1 4.826 1.502 -4.082 1.00 0.00 H HETATM 182 H33 UNL 1 4.397 1.942 -0.594 1.00 0.00 H HETATM 183 H34 UNL 1 4.218 3.576 -1.262 1.00 0.00 H HETATM 184 H35 UNL 1 1.869 3.662 -0.905 1.00 0.00 H HETATM 185 H36 UNL 1 4.426 2.413 1.378 1.00 0.00 H HETATM 186 H37 UNL 1 4.705 3.876 3.344 1.00 0.00 H HETATM 187 H38 UNL 1 4.055 2.312 3.777 1.00 0.00 H HETATM 188 H39 UNL 1 3.043 4.858 4.428 1.00 0.00 H HETATM 189 H40 UNL 1 2.756 2.600 6.981 1.00 0.00 H HETATM 190 H41 UNL 1 3.886 3.156 5.785 1.00 0.00 H HETATM 191 H42 UNL 1 2.991 4.409 6.616 1.00 0.00 H HETATM 192 H43 UNL 1 2.562 1.284 5.152 1.00 0.00 H HETATM 193 H44 UNL 1 1.162 1.507 3.999 1.00 0.00 H HETATM 194 H45 UNL 1 1.250 0.994 6.965 1.00 0.00 H HETATM 195 H46 UNL 1 0.291 0.317 5.673 1.00 0.00 H HETATM 196 H47 UNL 1 -0.846 1.646 7.413 1.00 0.00 H HETATM 197 H48 UNL 1 -2.365 0.984 6.899 1.00 0.00 H HETATM 198 H49 UNL 1 -2.593 -1.028 6.801 1.00 0.00 H HETATM 199 H50 UNL 1 -4.070 -2.439 3.326 1.00 0.00 H HETATM 200 H51 UNL 1 -4.510 -0.497 7.796 1.00 0.00 H HETATM 201 H52 UNL 1 -6.269 -0.388 5.684 1.00 0.00 H HETATM 202 H53 UNL 1 -5.918 1.378 6.079 1.00 0.00 H HETATM 203 H54 UNL 1 -6.881 2.249 7.153 1.00 0.00 H HETATM 204 H55 UNL 1 -6.863 5.374 9.089 1.00 0.00 H HETATM 205 H56 UNL 1 -7.928 4.319 8.032 1.00 0.00 H HETATM 206 H57 UNL 1 -8.655 4.117 10.446 1.00 0.00 H HETATM 207 H58 UNL 1 -5.855 4.110 10.730 1.00 0.00 H HETATM 208 H59 UNL 1 -8.213 1.698 10.735 1.00 0.00 H HETATM 209 H60 UNL 1 -9.863 2.565 9.242 1.00 0.00 H HETATM 210 H61 UNL 1 -5.975 1.450 9.933 1.00 0.00 H HETATM 211 H62 UNL 1 -8.122 0.199 8.715 1.00 0.00 H HETATM 212 H63 UNL 1 -3.736 3.026 6.154 1.00 0.00 H HETATM 213 H64 UNL 1 -4.107 4.188 5.003 1.00 0.00 H HETATM 214 H65 UNL 1 -7.460 3.922 2.810 1.00 0.00 H HETATM 215 H66 UNL 1 -7.830 2.091 4.357 1.00 0.00 H HETATM 216 H67 UNL 1 -6.343 1.236 3.689 1.00 0.00 H HETATM 217 H68 UNL 1 -8.220 0.597 2.622 1.00 0.00 H HETATM 218 H69 UNL 1 -5.232 2.050 2.034 1.00 0.00 H HETATM 219 H70 UNL 1 -5.958 3.013 -0.106 1.00 0.00 H HETATM 220 H71 UNL 1 -5.187 5.065 1.693 1.00 0.00 H HETATM 221 H72 UNL 1 -4.342 4.224 -0.284 1.00 0.00 H HETATM 222 H73 UNL 1 -2.859 3.468 2.617 1.00 0.00 H HETATM 223 H74 UNL 1 -3.172 5.543 4.017 1.00 0.00 H HETATM 224 H75 UNL 1 -1.770 4.681 5.769 1.00 0.00 H HETATM 225 H76 UNL 1 -2.032 4.056 7.493 1.00 0.00 H HETATM 226 H77 UNL 1 -0.964 5.424 7.159 1.00 0.00 H HETATM 227 H78 UNL 1 0.969 2.971 8.469 1.00 0.00 H HETATM 228 H79 UNL 1 -0.124 3.489 4.570 1.00 0.00 H HETATM 229 H80 UNL 1 -0.228 5.980 5.361 1.00 0.00 H HETATM 230 H81 UNL 1 1.577 5.838 5.408 1.00 0.00 H HETATM 231 H82 UNL 1 0.554 6.492 3.195 1.00 0.00 H HETATM 232 H83 UNL 1 -0.350 4.974 3.215 1.00 0.00 H HETATM 233 H84 UNL 1 2.099 6.605 1.962 1.00 0.00 H HETATM 234 H85 UNL 1 3.289 5.365 1.511 1.00 0.00 H HETATM 235 H86 UNL 1 3.356 6.040 3.133 1.00 0.00 H HETATM 236 H87 UNL 1 0.214 4.608 -0.070 1.00 0.00 H HETATM 237 H88 UNL 1 0.489 5.812 1.162 1.00 0.00 H HETATM 238 H89 UNL 1 1.850 5.380 0.129 1.00 0.00 H HETATM 239 H90 UNL 1 -0.243 2.530 2.433 1.00 0.00 H HETATM 240 H91 UNL 1 -0.359 3.016 0.762 1.00 0.00 H HETATM 241 H92 UNL 1 1.865 1.176 1.649 1.00 0.00 H HETATM 242 H93 UNL 1 0.340 -0.366 1.438 1.00 0.00 H HETATM 243 H94 UNL 1 -3.061 0.461 -3.176 1.00 0.00 H HETATM 244 H95 UNL 1 -1.512 0.639 -4.448 1.00 0.00 H HETATM 245 H96 UNL 1 0.734 -2.373 -3.957 1.00 0.00 H HETATM 246 H97 UNL 1 2.074 -2.709 -6.170 1.00 0.00 H HETATM 247 H98 UNL 1 2.762 -1.819 -4.788 1.00 0.00 H HETATM 248 H99 UNL 1 2.122 -0.865 -6.143 1.00 0.00 H HETATM 249 HA0 UNL 1 0.070 -3.189 -6.604 1.00 0.00 H HETATM 250 HA1 UNL 1 -1.402 -4.783 -6.350 1.00 0.00 H HETATM 251 HA2 UNL 1 -0.358 -7.037 -6.032 1.00 0.00 H HETATM 252 HA3 UNL 1 -1.307 -7.760 -4.738 1.00 0.00 H HETATM 253 HA4 UNL 1 -2.828 -7.866 -6.363 1.00 0.00 H HETATM 254 HA5 UNL 1 -2.911 -6.221 -8.156 1.00 0.00 H HETATM 255 HA6 UNL 1 -4.270 -6.607 -5.113 1.00 0.00 H HETATM 256 HA7 UNL 1 -5.893 -6.527 -5.696 1.00 0.00 H HETATM 257 HA8 UNL 1 -8.386 -6.676 -7.824 1.00 0.00 H HETATM 258 HA9 UNL 1 -7.869 -5.128 -8.565 1.00 0.00 H HETATM 259 HB0 UNL 1 -8.372 -5.423 -4.608 1.00 0.00 H HETATM 260 HB1 UNL 1 -9.929 -4.242 -6.988 1.00 0.00 H HETATM 261 HB2 UNL 1 -8.592 -3.162 -7.433 1.00 0.00 H HETATM 262 HB3 UNL 1 -8.392 -3.112 -4.889 1.00 0.00 H HETATM 263 HB4 UNL 1 -6.522 -4.401 -5.021 1.00 0.00 H HETATM 264 HB5 UNL 1 -6.568 -2.654 -6.359 1.00 0.00 H HETATM 265 HB6 UNL 1 -3.743 -3.957 -5.182 1.00 0.00 H HETATM 266 HB7 UNL 1 -4.235 -5.288 -3.484 1.00 0.00 H HETATM 267 HB8 UNL 1 -1.864 -2.056 -7.192 1.00 0.00 H HETATM 268 HB9 UNL 1 -1.196 -1.042 -8.563 1.00 0.00 H HETATM 269 HC0 UNL 1 1.114 0.433 -10.357 1.00 0.00 H HETATM 270 HC1 UNL 1 2.926 -1.186 -9.843 1.00 0.00 H HETATM 271 HC2 UNL 1 3.273 -0.267 -8.357 1.00 0.00 H HETATM 272 HC3 UNL 1 4.645 0.665 -9.723 1.00 0.00 H HETATM 273 HC4 UNL 1 1.722 2.410 -9.432 1.00 0.00 H HETATM 274 HC5 UNL 1 2.594 2.696 -7.427 1.00 0.00 H HETATM 275 HC6 UNL 1 0.248 2.129 -6.970 1.00 0.00 H HETATM 276 HC7 UNL 1 0.354 4.010 -8.077 1.00 0.00 H HETATM 277 HC8 UNL 1 -0.798 1.094 -9.660 1.00 0.00 H HETATM 278 HC9 UNL 1 -2.227 2.388 -7.966 1.00 0.00 H HETATM 279 HD0 UNL 1 -2.475 -2.062 -4.671 1.00 0.00 H HETATM 280 HD1 UNL 1 -3.679 -0.630 -6.285 1.00 0.00 H HETATM 281 HD2 UNL 1 -4.480 -0.727 -1.910 1.00 0.00 H HETATM 282 HD3 UNL 1 -2.330 -2.587 -2.337 1.00 0.00 H HETATM 283 HD4 UNL 1 3.015 -2.323 3.363 1.00 0.00 H HETATM 284 HD5 UNL 1 4.668 -2.854 3.572 1.00 0.00 H HETATM 285 HD6 UNL 1 3.384 -0.933 1.551 1.00 0.00 H HETATM 286 HD7 UNL 1 3.895 -0.383 3.721 1.00 0.00 H HETATM 287 HD8 UNL 1 5.380 -0.255 0.559 1.00 0.00 H HETATM 288 HD9 UNL 1 5.106 -1.938 0.151 1.00 0.00 H HETATM 289 HE0 UNL 1 7.097 -0.768 2.151 1.00 0.00 H HETATM 290 HE1 UNL 1 8.250 0.189 1.358 1.00 0.00 H HETATM 291 HE2 UNL 1 11.124 0.067 -1.074 1.00 0.00 H HETATM 292 HE3 UNL 1 10.760 1.514 1.613 1.00 0.00 H HETATM 293 HE4 UNL 1 12.103 0.409 1.130 1.00 0.00 H HETATM 294 HE5 UNL 1 11.731 3.114 0.540 1.00 0.00 H HETATM 295 HE6 UNL 1 9.566 2.417 -0.322 1.00 0.00 H HETATM 296 HE7 UNL 1 9.554 2.610 -2.442 1.00 0.00 H HETATM 297 HE8 UNL 1 7.464 1.539 -0.433 1.00 0.00 H HETATM 298 HE9 UNL 1 8.460 0.007 -2.493 1.00 0.00 H HETATM 299 HF0 UNL 1 6.613 -3.384 2.597 1.00 0.00 H HETATM 300 HF1 UNL 1 8.836 -1.905 2.593 1.00 0.00 H HETATM 301 HF2 UNL 1 8.882 -3.711 2.896 1.00 0.00 H HETATM 302 HF3 UNL 1 9.272 -3.061 1.293 1.00 0.00 H HETATM 303 HF4 UNL 1 6.047 -3.733 0.093 1.00 0.00 H HETATM 304 HF5 UNL 1 7.784 -3.458 -0.219 1.00 0.00 H HETATM 305 HF6 UNL 1 7.017 -5.476 1.861 1.00 0.00 H HETATM 306 HF7 UNL 1 6.848 -5.886 0.074 1.00 0.00 H HETATM 307 HF8 UNL 1 8.439 -5.500 0.797 1.00 0.00 H CONECT 1 2 150 151 152 CONECT 2 3 153 154 CONECT 3 4 5 155 CONECT 4 156 157 158 CONECT 5 6 128 159 CONECT 6 7 160 161 CONECT 7 8 9 162 CONECT 8 163 CONECT 9 10 164 165 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 126 166 CONECT 14 15 16 167 CONECT 15 168 169 170 CONECT 16 17 CONECT 17 18 85 171 CONECT 18 19 CONECT 19 20 20 21 CONECT 21 22 28 83 CONECT 22 23 172 173 CONECT 23 24 174 175 CONECT 24 25 26 27 CONECT 25 176 177 178 CONECT 26 179 180 181 CONECT 27 28 182 183 CONECT 28 29 184 CONECT 29 30 30 80 CONECT 30 31 185 CONECT 31 32 186 187 CONECT 32 33 78 188 CONECT 33 34 35 75 CONECT 34 189 190 191 CONECT 35 36 192 193 CONECT 36 37 194 195 CONECT 37 38 71 196 CONECT 38 39 CONECT 39 40 58 197 CONECT 40 41 CONECT 41 42 45 198 CONECT 42 43 43 44 CONECT 44 199 CONECT 45 46 47 200 CONECT 46 201 CONECT 47 48 58 202 CONECT 48 49 CONECT 49 50 56 203 CONECT 50 51 CONECT 51 52 204 205 CONECT 52 53 54 206 CONECT 53 207 CONECT 54 55 56 208 CONECT 55 209 CONECT 56 57 210 CONECT 57 211 CONECT 58 59 212 CONECT 59 60 CONECT 60 61 69 213 CONECT 61 62 CONECT 62 63 65 214 CONECT 63 64 215 216 CONECT 64 217 CONECT 65 66 67 218 CONECT 66 219 CONECT 67 68 69 220 CONECT 68 221 CONECT 69 70 222 CONECT 70 223 CONECT 71 72 73 75 CONECT 72 224 225 226 CONECT 73 74 74 227 CONECT 75 76 228 CONECT 76 77 229 230 CONECT 77 78 231 232 CONECT 78 79 80 CONECT 79 233 234 235 CONECT 80 81 82 CONECT 81 236 237 238 CONECT 82 83 239 240 CONECT 83 84 241 CONECT 84 242 CONECT 85 86 126 243 CONECT 86 87 CONECT 87 88 124 244 CONECT 88 89 CONECT 89 90 91 245 CONECT 90 246 247 248 CONECT 91 92 111 249 CONECT 92 93 CONECT 93 94 109 250 CONECT 94 95 CONECT 95 96 251 252 CONECT 96 97 98 253 CONECT 97 254 CONECT 98 99 109 255 CONECT 99 100 CONECT 100 101 107 256 CONECT 101 102 CONECT 102 103 257 258 CONECT 103 104 105 107 CONECT 104 259 CONECT 105 106 260 261 CONECT 106 262 CONECT 107 108 263 CONECT 108 264 CONECT 109 110 265 CONECT 110 266 CONECT 111 112 124 267 CONECT 112 113 CONECT 113 114 122 268 CONECT 114 115 CONECT 115 116 118 269 CONECT 116 117 270 271 CONECT 117 272 CONECT 118 119 120 273 CONECT 119 274 CONECT 120 121 122 275 CONECT 121 276 CONECT 122 123 277 CONECT 123 278 CONECT 124 125 279 CONECT 125 280 CONECT 126 127 281 CONECT 127 282 CONECT 128 129 CONECT 129 130 130 131 CONECT 131 132 283 284 CONECT 132 133 134 285 CONECT 133 286 CONECT 134 135 287 288 CONECT 135 136 146 289 CONECT 136 137 CONECT 137 138 144 290 CONECT 138 139 CONECT 139 140 142 291 CONECT 140 141 292 293 CONECT 141 294 CONECT 142 143 144 295 CONECT 143 296 CONECT 144 145 297 CONECT 145 298 CONECT 146 147 148 299 CONECT 147 300 301 302 CONECT 148 149 303 304 CONECT 149 305 306 307 END SMILES for HMDB0033575 (QS 18)CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O INCHI for HMDB0033575 (QS 18)InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-65(118)61(114)51(31-101)137-84)23-41(104)26-57(110)141-72-39(5)134-88(78(68(72)121)147-87-71(124)76(145-85-66(119)62(115)59(112)49(29-99)138-85)73(40(6)133-87)142-83-70(123)74(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(148-86-67(120)63(116)60(113)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-64(117)58(111)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127) 3D Structure for HMDB0033575 (QS 18) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C98H158O51 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2152.2725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2150.977000778 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 175295-49-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-65(118)61(114)51(31-101)137-84)23-41(104)26-57(110)141-72-39(5)134-88(78(68(72)121)147-87-71(124)76(145-85-66(119)62(115)59(112)49(29-99)138-85)73(40(6)133-87)142-83-70(123)74(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(148-86-67(120)63(116)60(113)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-64(117)58(111)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QSLOMCJHFMYZKQ-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB011648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00057148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751457 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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