Showing metabocard for (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester (HMDB0033396)
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| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 18:06:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0033396 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] 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 (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)
Mrv0541 02241209352D
93103 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)HMDB0033396
RDKit 3D
(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xy...
195205 0 0 0 0 0 0 0 0999 V2000
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0.4220 -3.6580 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 -4.7029 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8695 -6.2175 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 -5.1146 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3555 -5.6146 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 -5.7621 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -6.6836 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -3.2553 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 -3.7678 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -1.5335 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 0.3506 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 1.6536 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2000 1.5245 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6370 -0.6009 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6164 0.1088 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1674 1.0790 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6457 1.9605 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0062 2.4116 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5372 2.9987 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1359 3.9392 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0107 2.6097 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1317 2.5042 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2813 3.5011 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5507 5.1598 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7088 7.6561 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5754 7.3918 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7716 6.8998 2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5988 4.6799 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6721 6.4104 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1018 3.9043 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5438 6.1328 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4340 2.4170 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4811 4.4981 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8882 1.2088 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1338 0.4472 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7716 -0.5644 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8387 -0.6907 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8574 0.1240 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2098 0.9732 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9997 0.6851 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6789 -1.6542 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6656 -1.4420 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5076 -2.1918 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8206 -2.7056 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5848 0.4832 3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8643 -0.8562 3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 -1.2002 3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2746 -3.5286 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 -3.7391 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 -3.1294 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 -2.2037 3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 -0.3973 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 -0.3924 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 -2.4376 4.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -0.0026 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 -0.4120 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 -2.5444 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 -3.3442 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 -3.1332 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 -4.1312 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 -6.9271 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -7.5239 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 -5.8789 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 -7.0532 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8199 -6.9028 -3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0844 -7.2631 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5257 -5.3876 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4025 -5.9009 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2312 -3.2075 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5362 -4.0712 -4.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 1.0988 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 -1.1274 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0830 2.2178 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8230 1.3950 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3472 -0.2800 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8979 -0.5935 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6010 1.6959 3.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3675 2.5613 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8722 2.4016 3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5981 0.1320 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5327 1.5340 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7831 2.8590 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4591 5.0399 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7229 4.8955 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6487 6.8197 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1716 7.7369 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2070 6.7249 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6222 5.7331 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2967 4.5062 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5383 4.8630 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2301 -0.4013 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5158 -0.5219 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 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
31 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
27 40 1 0
40 41 1 0
40 42 1 0
40 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
7 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
4 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
81 92 1 0
92 93 1 0
74 2 1 0
92 76 1 0
57 6 1 0
68 59 1 0
90 83 1 0
18 11 1 0
48 19 1 0
51 11 1 0
46 22 1 0
43 23 1 0
38 29 1 0
1 94 1 0
1 95 1 0
1 96 1 0
2 97 1 0
4 98 1 0
6 99 1 0
7100 1 0
12101 1 0
12102 1 0
13103 1 0
13104 1 0
15105 1 0
15106 1 0
15107 1 0
16108 1 0
16109 1 0
16110 1 0
17111 1 0
17112 1 0
18113 1 0
20114 1 0
21115 1 0
21116 1 0
22117 1 0
24118 1 0
24119 1 0
24120 1 0
25121 1 0
25122 1 0
26123 1 0
26124 1 0
27125 1 0
29126 1 0
31127 1 0
32128 1 0
32129 1 0
33130 1 0
34131 1 0
35132 1 0
36133 1 0
37134 1 0
38135 1 0
39136 1 0
41137 1 0
41138 1 0
41139 1 0
42140 1 0
42141 1 0
42142 1 0
43143 1 0
44144 1 0
44145 1 0
45146 1 0
45147 1 0
47148 1 0
47149 1 0
47150 1 0
49151 1 0
49152 1 0
49153 1 0
50154 1 0
50155 1 0
51156 1 0
52157 1 0
54158 1 0
54159 1 0
55160 1 0
56161 1 0
57162 1 0
59163 1 0
61164 1 0
62165 1 0
62166 1 0
63167 1 0
64168 1 0
65169 1 0
66170 1 0
67171 1 0
68172 1 0
69173 1 0
70174 1 0
71175 1 0
72176 1 0
73177 1 0
74178 1 0
76179 1 0
78180 1 0
78181 1 0
79182 1 0
80183 1 0
81184 1 0
83185 1 0
85186 1 0
85187 1 0
86188 1 0
87189 1 0
88190 1 0
89191 1 0
90192 1 0
91193 1 0
92194 1 0
93195 1 0
M END
3D SDF for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)
Mrv0541 02241209352D
93103 0 0 0 0 999 V2000
-2.6322 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 4.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 4.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 4.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 4.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 2.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 3.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 3.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 2.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0609 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0609 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 6.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4705 6.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2044 2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9194 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9194 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2044 1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2044 3.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6329 2.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 2.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 3.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5412 2.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 2.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 4.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 4.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 2.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5517 1.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6237 0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 -0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4526 0.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 -0.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0915 -1.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6329 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3479 1.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 -0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1715 2.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5871 1.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8016 0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5977 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1806 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9675 2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 -1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3355 -2.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2626 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 -1.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2360 -2.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 -3.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 -2.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4785 -4.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1549 -3.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9029 -3.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9743 -4.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2980 -5.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -4.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 -5.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3708 -6.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7223 -5.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2172 0.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8108 -0.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9781 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5505 2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 2.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 11 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 93 1 0 0 0 0
5 6 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
7 8 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 43 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 34 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 42 1 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
37 38 1 0 0 0 0
37 41 1 0 0 0 0
38 39 1 0 0 0 0
38 61 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
45 50 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
49 52 1 0 0 0 0
50 65 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 63 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
56 57 1 0 0 0 0
56 59 1 0 0 0 0
57 58 1 0 0 0 0
60 70 1 0 0 0 0
61 62 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 88 1 0 0 0 0
67 68 1 0 0 0 0
67 89 1 0 0 0 0
68 69 1 0 0 0 0
68 90 1 0 0 0 0
69 91 1 0 0 0 0
70 71 1 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
71 76 1 0 0 0 0
72 73 1 0 0 0 0
72 77 1 0 0 0 0
73 74 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 84 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 87 1 0 0 0 0
83 84 1 0 0 0 0
83 86 1 0 0 0 0
84 85 1 0 0 0 0
91 92 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033396
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C63H102O30/c1-24-47(89-52-46(80)48(28(67)22-83-52)90-51-42(76)36(70)27(66)21-82-51)41(75)45(79)53(85-24)92-50-49(91-55-44(78)40(74)38(72)31(20-65)87-55)29(68)23-84-56(50)93-57(81)63-16-15-58(2,3)17-26(63)25-9-10-33-60(6)13-12-35(88-54-43(77)39(73)37(71)30(19-64)86-54)59(4,5)32(60)11-14-61(33,7)62(25,8)18-34(63)69/h9,24,26-56,64-80H,10-23H2,1-8H3
> <INCHI_KEY>
VXYPUHHQOBARSV-UHFFFAOYSA-N
> <FORMULA>
C63H102O30
> <MOLECULAR_WEIGHT>
1339.466
> <EXACT_MASS>
1338.645591924
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
138.57603916236843
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.27
> <JCHEM_LOGP>
-2.8203091626666676
> <ALOGPS_LOGS>
-2.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.008029503403161
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.612609561530897
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786193341644253
> <JCHEM_POLAR_SURFACE_AREA>
471.7400000000002
> <JCHEM_REFRACTIVITY>
310.20649999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)HMDB0033396
RDKit 3D
(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xy...
195205 0 0 0 0 0 0 0 0999 V2000
5.6255 0.4203 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
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93195 1 0
M END
PDB for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -4.913 3.137 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.581 2.367 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.247 3.137 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.247 4.677 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.389 9.297 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.389 7.637 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.912 6.987 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.247 7.757 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.581 6.987 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.581 5.447 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.913 4.677 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.913 6.217 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.092 9.302 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.014 7.870 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.754 6.987 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.754 5.447 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.420 4.677 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.912 5.447 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.912 3.907 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 4.115 5.088 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 3.635 6.302 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 4.724 7.390 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 3.089 4.677 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.248 5.447 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.580 4.677 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.580 3.137 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -8.915 2.367 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -7.236 1.187 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.248 2.367 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.257 1.187 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.763 11.245 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.747 10.080 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.745 11.245 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -10.249 3.137 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.249 4.677 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.582 5.447 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -12.916 4.677 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -12.916 3.137 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -11.582 2.367 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -11.582 6.987 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -14.248 5.447 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -8.915 5.447 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 6.212 6.992 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.610 5.504 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.099 5.106 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.187 6.194 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.789 7.683 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 7.301 8.081 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 5.193 4.090 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 8.497 3.620 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 10.673 5.797 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 5.368 2.096 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 6.764 1.443 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 6.900 -0.089 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.637 -0.974 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.241 -0.322 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.108 1.213 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 2.712 1.862 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 2.981 -1.205 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 5.771 -2.506 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -14.248 2.367 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -15.583 3.137 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 8.294 -0.741 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 11.520 4.190 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 10.429 3.102 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 10.830 1.613 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 12.316 1.215 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 13.404 2.303 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 13.006 3.792 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.167 -3.158 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 7.301 -4.693 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 8.697 -5.342 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 9.960 -4.459 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 9.824 -2.925 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 8.430 -2.275 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 6.041 -5.576 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 8.830 -6.877 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 11.353 -5.111 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 10.227 -7.526 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 11.489 -6.643 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 12.885 -7.295 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 13.019 -8.830 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 11.756 -9.713 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 10.362 -9.061 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 9.100 -9.944 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 11.892 -11.245 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 14.415 -9.479 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 9.739 0.525 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 12.713 -0.273 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 14.892 1.905 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 14.094 4.880 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 15.583 4.482 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -1.477 3.343 0.000 0.00 0.00 C+0 CONECT 1 2 11 29 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 10 18 93 CONECT 5 6 32 CONECT 6 5 7 15 CONECT 7 6 8 18 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 4 9 11 CONECT 11 1 10 12 24 CONECT 12 11 CONECT 13 14 32 CONECT 14 13 15 CONECT 15 6 14 16 21 CONECT 16 15 17 23 CONECT 17 16 18 CONECT 18 4 7 17 19 CONECT 19 18 CONECT 20 21 CONECT 21 15 20 22 CONECT 22 21 43 CONECT 23 16 CONECT 24 11 25 CONECT 25 24 26 CONECT 26 25 27 29 CONECT 27 26 34 CONECT 28 29 CONECT 29 1 26 28 30 CONECT 30 29 CONECT 31 32 CONECT 32 5 13 31 33 CONECT 33 32 CONECT 34 27 35 39 CONECT 35 34 36 42 CONECT 36 35 37 40 CONECT 37 36 38 41 CONECT 38 37 39 61 CONECT 39 34 38 CONECT 40 36 CONECT 41 37 CONECT 42 35 CONECT 43 22 44 48 CONECT 44 43 45 49 CONECT 45 44 46 50 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 43 47 CONECT 49 44 52 CONECT 50 45 65 CONECT 51 46 CONECT 52 49 53 57 CONECT 53 52 54 CONECT 54 53 55 63 CONECT 55 54 56 60 CONECT 56 55 57 59 CONECT 57 52 56 58 CONECT 58 57 CONECT 59 56 CONECT 60 55 70 CONECT 61 38 62 CONECT 62 61 CONECT 63 54 CONECT 64 65 69 CONECT 65 50 64 66 CONECT 66 65 67 88 CONECT 67 66 68 89 CONECT 68 67 69 90 CONECT 69 64 68 91 CONECT 70 60 71 75 CONECT 71 70 72 76 CONECT 72 71 73 77 CONECT 73 72 74 78 CONECT 74 73 75 CONECT 75 70 74 CONECT 76 71 CONECT 77 72 79 CONECT 78 73 CONECT 79 77 80 84 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 86 CONECT 84 79 83 85 CONECT 85 84 CONECT 86 83 CONECT 87 82 CONECT 88 66 CONECT 89 67 CONECT 90 68 CONECT 91 69 92 CONECT 92 91 CONECT 93 4 MASTER 0 0 0 0 0 0 0 0 93 0 206 0 END 3D PDB for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)COMPND HMDB0033396 HETATM 1 C1 UNL 1 5.625 0.420 1.713 1.00 0.00 C HETATM 2 C2 UNL 1 6.018 1.356 0.591 1.00 0.00 C HETATM 3 O1 UNL 1 4.941 1.433 -0.312 1.00 0.00 O HETATM 4 C3 UNL 1 4.958 0.203 -1.036 1.00 0.00 C HETATM 5 O2 UNL 1 3.697 -0.137 -1.435 1.00 0.00 O HETATM 6 C4 UNL 1 3.066 -1.152 -0.721 1.00 0.00 C HETATM 7 C5 UNL 1 1.767 -0.527 -0.277 1.00 0.00 C HETATM 8 O3 UNL 1 0.684 -1.383 0.001 1.00 0.00 O HETATM 9 C6 UNL 1 -0.100 -1.209 1.128 1.00 0.00 C HETATM 10 O4 UNL 1 0.246 -0.256 1.882 1.00 0.00 O HETATM 11 C7 UNL 1 -1.272 -2.085 1.415 1.00 0.00 C HETATM 12 C8 UNL 1 -0.704 -3.407 1.784 1.00 0.00 C HETATM 13 C9 UNL 1 -0.334 -4.168 0.553 1.00 0.00 C HETATM 14 C10 UNL 1 -1.569 -4.533 -0.184 1.00 0.00 C HETATM 15 C11 UNL 1 -1.111 -5.163 -1.519 1.00 0.00 C HETATM 16 C12 UNL 1 -2.247 -5.680 0.534 1.00 0.00 C HETATM 17 C13 UNL 1 -2.487 -3.368 -0.458 1.00 0.00 C HETATM 18 C14 UNL 1 -2.189 -2.103 0.196 1.00 0.00 C HETATM 19 C15 UNL 1 -3.302 -1.221 0.614 1.00 0.00 C HETATM 20 C16 UNL 1 -3.382 -0.036 0.092 1.00 0.00 C HETATM 21 C17 UNL 1 -4.461 0.952 0.442 1.00 0.00 C HETATM 22 C18 UNL 1 -5.674 0.073 0.639 1.00 0.00 C HETATM 23 C19 UNL 1 -6.922 0.854 0.452 1.00 0.00 C HETATM 24 C20 UNL 1 -7.189 1.008 -1.061 1.00 0.00 C HETATM 25 C21 UNL 1 -6.826 2.303 0.944 1.00 0.00 C HETATM 26 C22 UNL 1 -8.069 2.825 1.554 1.00 0.00 C HETATM 27 C23 UNL 1 -9.367 2.302 1.073 1.00 0.00 C HETATM 28 O5 UNL 1 -9.746 3.050 -0.047 1.00 0.00 O HETATM 29 C24 UNL 1 -10.918 3.754 0.135 1.00 0.00 C HETATM 30 O6 UNL 1 -10.759 5.144 0.098 1.00 0.00 O HETATM 31 C25 UNL 1 -11.718 5.639 1.016 1.00 0.00 C HETATM 32 C26 UNL 1 -11.572 7.143 1.107 1.00 0.00 C HETATM 33 O7 UNL 1 -12.530 7.616 2.035 1.00 0.00 O HETATM 34 C27 UNL 1 -13.074 5.267 0.530 1.00 0.00 C HETATM 35 O8 UNL 1 -13.833 6.435 0.396 1.00 0.00 O HETATM 36 C28 UNL 1 -13.108 4.433 -0.710 1.00 0.00 C HETATM 37 O9 UNL 1 -13.131 5.342 -1.794 1.00 0.00 O HETATM 38 C29 UNL 1 -12.004 3.431 -0.843 1.00 0.00 C HETATM 39 O10 UNL 1 -11.547 3.523 -2.168 1.00 0.00 O HETATM 40 C30 UNL 1 -9.421 0.828 0.789 1.00 0.00 C HETATM 41 C31 UNL 1 -10.001 0.460 -0.507 1.00 0.00 C HETATM 42 C32 UNL 1 -10.361 0.228 1.857 1.00 0.00 C HETATM 43 C33 UNL 1 -8.074 0.264 1.166 1.00 0.00 C HETATM 44 C34 UNL 1 -8.050 -1.204 1.332 1.00 0.00 C HETATM 45 C35 UNL 1 -6.739 -1.873 1.367 1.00 0.00 C HETATM 46 C36 UNL 1 -5.559 -0.925 1.727 1.00 0.00 C HETATM 47 C37 UNL 1 -5.836 -0.543 3.135 1.00 0.00 C HETATM 48 C38 UNL 1 -4.242 -1.630 1.654 1.00 0.00 C HETATM 49 C39 UNL 1 -4.580 -3.097 1.767 1.00 0.00 C HETATM 50 C40 UNL 1 -3.330 -1.431 2.908 1.00 0.00 C HETATM 51 C41 UNL 1 -1.888 -1.451 2.632 1.00 0.00 C HETATM 52 O11 UNL 1 -1.221 -2.065 3.740 1.00 0.00 O HETATM 53 O12 UNL 1 1.338 0.224 -1.404 1.00 0.00 O HETATM 54 C42 UNL 1 1.215 -0.487 -2.553 1.00 0.00 C HETATM 55 C43 UNL 1 1.504 -1.969 -2.474 1.00 0.00 C HETATM 56 O13 UNL 1 1.755 -2.361 -3.806 1.00 0.00 O HETATM 57 C44 UNL 1 2.725 -2.273 -1.676 1.00 0.00 C HETATM 58 O14 UNL 1 3.758 -2.668 -2.474 1.00 0.00 O HETATM 59 C45 UNL 1 4.277 -3.920 -2.097 1.00 0.00 C HETATM 60 O15 UNL 1 3.799 -4.942 -2.948 1.00 0.00 O HETATM 61 C46 UNL 1 3.989 -6.175 -2.388 1.00 0.00 C HETATM 62 C47 UNL 1 3.265 -6.429 -1.090 1.00 0.00 C HETATM 63 O16 UNL 1 1.888 -6.303 -1.195 1.00 0.00 O HETATM 64 C48 UNL 1 5.451 -6.493 -2.150 1.00 0.00 C HETATM 65 O17 UNL 1 5.576 -7.588 -1.278 1.00 0.00 O HETATM 66 C49 UNL 1 6.298 -5.330 -1.789 1.00 0.00 C HETATM 67 O18 UNL 1 7.560 -5.525 -2.409 1.00 0.00 O HETATM 68 C50 UNL 1 5.761 -3.976 -2.103 1.00 0.00 C HETATM 69 O19 UNL 1 6.177 -3.710 -3.441 1.00 0.00 O HETATM 70 C51 UNL 1 5.935 0.406 -2.130 1.00 0.00 C HETATM 71 O20 UNL 1 6.268 -0.779 -2.724 1.00 0.00 O HETATM 72 C52 UNL 1 7.167 1.131 -1.551 1.00 0.00 C HETATM 73 O21 UNL 1 8.300 0.667 -2.204 1.00 0.00 O HETATM 74 C53 UNL 1 7.283 0.832 -0.085 1.00 0.00 C HETATM 75 O22 UNL 1 8.439 1.383 0.426 1.00 0.00 O HETATM 76 C54 UNL 1 9.315 0.440 0.927 1.00 0.00 C HETATM 77 O23 UNL 1 9.257 0.538 2.325 1.00 0.00 O HETATM 78 C55 UNL 1 9.814 1.682 2.839 1.00 0.00 C HETATM 79 C56 UNL 1 11.311 1.632 2.581 1.00 0.00 C HETATM 80 O24 UNL 1 11.757 0.371 2.971 1.00 0.00 O HETATM 81 C57 UNL 1 11.454 1.693 1.057 1.00 0.00 C HETATM 82 O25 UNL 1 10.953 2.857 0.545 1.00 0.00 O HETATM 83 C58 UNL 1 11.886 3.551 -0.236 1.00 0.00 C HETATM 84 O26 UNL 1 11.467 3.793 -1.504 1.00 0.00 O HETATM 85 C59 UNL 1 10.714 4.956 -1.646 1.00 0.00 C HETATM 86 C60 UNL 1 11.480 6.182 -1.255 1.00 0.00 C HETATM 87 O27 UNL 1 10.688 6.917 -0.360 1.00 0.00 O HETATM 88 C61 UNL 1 12.764 5.827 -0.528 1.00 0.00 C HETATM 89 O28 UNL 1 13.655 5.280 -1.440 1.00 0.00 O HETATM 90 C62 UNL 1 12.406 4.770 0.488 1.00 0.00 C HETATM 91 O29 UNL 1 11.466 5.314 1.358 1.00 0.00 O HETATM 92 C63 UNL 1 10.722 0.505 0.499 1.00 0.00 C HETATM 93 O30 UNL 1 10.965 0.321 -0.856 1.00 0.00 O HETATM 94 H1 UNL 1 6.207 -0.517 1.731 1.00 0.00 H HETATM 95 H2 UNL 1 5.650 0.962 2.703 1.00 0.00 H HETATM 96 H3 UNL 1 4.554 0.094 1.615 1.00 0.00 H HETATM 97 H4 UNL 1 6.231 2.387 0.995 1.00 0.00 H HETATM 98 H5 UNL 1 5.313 -0.530 -0.292 1.00 0.00 H HETATM 99 H6 UNL 1 3.675 -1.538 0.120 1.00 0.00 H HETATM 100 H7 UNL 1 1.931 0.237 0.517 1.00 0.00 H HETATM 101 H8 UNL 1 0.199 -3.198 2.429 1.00 0.00 H HETATM 102 H9 UNL 1 -1.404 -4.023 2.396 1.00 0.00 H HETATM 103 H10 UNL 1 0.128 -5.137 0.897 1.00 0.00 H HETATM 104 H11 UNL 1 0.422 -3.658 -0.065 1.00 0.00 H HETATM 105 H12 UNL 1 -0.199 -4.703 -1.892 1.00 0.00 H HETATM 106 H13 UNL 1 -0.870 -6.218 -1.300 1.00 0.00 H HETATM 107 H14 UNL 1 -1.966 -5.115 -2.228 1.00 0.00 H HETATM 108 H15 UNL 1 -3.356 -5.615 0.514 1.00 0.00 H HETATM 109 H16 UNL 1 -1.967 -5.762 1.602 1.00 0.00 H HETATM 110 H17 UNL 1 -1.946 -6.684 0.101 1.00 0.00 H HETATM 111 H18 UNL 1 -2.437 -3.255 -1.610 1.00 0.00 H HETATM 112 H19 UNL 1 -3.522 -3.768 -0.394 1.00 0.00 H HETATM 113 H20 UNL 1 -1.577 -1.533 -0.588 1.00 0.00 H HETATM 114 H21 UNL 1 -2.663 0.351 -0.658 1.00 0.00 H HETATM 115 H22 UNL 1 -4.677 1.654 -0.376 1.00 0.00 H HETATM 116 H23 UNL 1 -4.200 1.524 1.350 1.00 0.00 H HETATM 117 H24 UNL 1 -5.637 -0.601 -0.291 1.00 0.00 H HETATM 118 H25 UNL 1 -7.616 0.109 -1.495 1.00 0.00 H HETATM 119 H26 UNL 1 -6.167 1.079 -1.535 1.00 0.00 H HETATM 120 H27 UNL 1 -7.646 1.961 -1.309 1.00 0.00 H HETATM 121 H28 UNL 1 -6.006 2.412 1.682 1.00 0.00 H HETATM 122 H29 UNL 1 -6.537 2.999 0.103 1.00 0.00 H HETATM 123 H30 UNL 1 -8.136 3.939 1.541 1.00 0.00 H HETATM 124 H31 UNL 1 -8.011 2.610 2.665 1.00 0.00 H HETATM 125 H32 UNL 1 -10.132 2.504 1.884 1.00 0.00 H HETATM 126 H33 UNL 1 -11.281 3.501 1.155 1.00 0.00 H HETATM 127 H34 UNL 1 -11.551 5.160 2.017 1.00 0.00 H HETATM 128 H35 UNL 1 -11.709 7.656 0.160 1.00 0.00 H HETATM 129 H36 UNL 1 -10.575 7.392 1.565 1.00 0.00 H HETATM 130 H37 UNL 1 -12.772 6.900 2.689 1.00 0.00 H HETATM 131 H38 UNL 1 -13.599 4.680 1.342 1.00 0.00 H HETATM 132 H39 UNL 1 -14.672 6.410 0.918 1.00 0.00 H HETATM 133 H40 UNL 1 -14.102 3.904 -0.767 1.00 0.00 H HETATM 134 H41 UNL 1 -12.544 6.133 -1.549 1.00 0.00 H HETATM 135 H42 UNL 1 -12.434 2.417 -0.741 1.00 0.00 H HETATM 136 H43 UNL 1 -11.481 4.498 -2.409 1.00 0.00 H HETATM 137 H44 UNL 1 -9.888 1.209 -1.331 1.00 0.00 H HETATM 138 H45 UNL 1 -11.134 0.447 -0.384 1.00 0.00 H HETATM 139 H46 UNL 1 -9.772 -0.564 -0.786 1.00 0.00 H HETATM 140 H47 UNL 1 -10.839 -0.691 1.455 1.00 0.00 H HETATM 141 H48 UNL 1 -9.857 0.124 2.812 1.00 0.00 H HETATM 142 H49 UNL 1 -11.210 0.973 1.916 1.00 0.00 H HETATM 143 H50 UNL 1 -8.000 0.685 2.225 1.00 0.00 H HETATM 144 H51 UNL 1 -8.679 -1.654 0.502 1.00 0.00 H HETATM 145 H52 UNL 1 -8.666 -1.442 2.257 1.00 0.00 H HETATM 146 H53 UNL 1 -6.508 -2.192 0.320 1.00 0.00 H HETATM 147 H54 UNL 1 -6.821 -2.706 2.086 1.00 0.00 H HETATM 148 H55 UNL 1 -5.585 0.483 3.421 1.00 0.00 H HETATM 149 H56 UNL 1 -6.864 -0.856 3.512 1.00 0.00 H HETATM 150 H57 UNL 1 -5.255 -1.200 3.846 1.00 0.00 H HETATM 151 H58 UNL 1 -5.275 -3.529 1.096 1.00 0.00 H HETATM 152 H59 UNL 1 -3.709 -3.739 1.927 1.00 0.00 H HETATM 153 H60 UNL 1 -5.069 -3.129 2.810 1.00 0.00 H HETATM 154 H61 UNL 1 -3.545 -2.204 3.668 1.00 0.00 H HETATM 155 H62 UNL 1 -3.539 -0.397 3.316 1.00 0.00 H HETATM 156 H63 UNL 1 -1.441 -0.392 2.736 1.00 0.00 H HETATM 157 H64 UNL 1 -1.896 -2.438 4.331 1.00 0.00 H HETATM 158 H65 UNL 1 1.808 -0.003 -3.352 1.00 0.00 H HETATM 159 H66 UNL 1 0.144 -0.412 -2.899 1.00 0.00 H HETATM 160 H67 UNL 1 0.615 -2.544 -2.157 1.00 0.00 H HETATM 161 H68 UNL 1 1.763 -3.344 -3.899 1.00 0.00 H HETATM 162 H69 UNL 1 2.473 -3.133 -0.968 1.00 0.00 H HETATM 163 H70 UNL 1 3.803 -4.131 -1.119 1.00 0.00 H HETATM 164 H71 UNL 1 3.565 -6.927 -3.116 1.00 0.00 H HETATM 165 H72 UNL 1 3.450 -7.524 -0.864 1.00 0.00 H HETATM 166 H73 UNL 1 3.665 -5.879 -0.224 1.00 0.00 H HETATM 167 H74 UNL 1 1.434 -7.053 -0.748 1.00 0.00 H HETATM 168 H75 UNL 1 5.820 -6.903 -3.138 1.00 0.00 H HETATM 169 H76 UNL 1 6.084 -7.263 -0.494 1.00 0.00 H HETATM 170 H77 UNL 1 6.526 -5.388 -0.682 1.00 0.00 H HETATM 171 H78 UNL 1 7.402 -5.901 -3.329 1.00 0.00 H HETATM 172 H79 UNL 1 6.231 -3.207 -1.448 1.00 0.00 H HETATM 173 H80 UNL 1 5.536 -4.071 -4.096 1.00 0.00 H HETATM 174 H81 UNL 1 5.485 1.099 -2.894 1.00 0.00 H HETATM 175 H82 UNL 1 7.156 -1.127 -2.564 1.00 0.00 H HETATM 176 H83 UNL 1 7.083 2.218 -1.764 1.00 0.00 H HETATM 177 H84 UNL 1 8.823 1.395 -2.657 1.00 0.00 H HETATM 178 H85 UNL 1 7.347 -0.280 0.023 1.00 0.00 H HETATM 179 H86 UNL 1 8.898 -0.594 0.736 1.00 0.00 H HETATM 180 H87 UNL 1 9.601 1.696 3.934 1.00 0.00 H HETATM 181 H88 UNL 1 9.368 2.561 2.328 1.00 0.00 H HETATM 182 H89 UNL 1 11.872 2.402 3.104 1.00 0.00 H HETATM 183 H90 UNL 1 12.598 0.132 2.532 1.00 0.00 H HETATM 184 H91 UNL 1 12.533 1.534 0.768 1.00 0.00 H HETATM 185 H92 UNL 1 12.783 2.859 -0.281 1.00 0.00 H HETATM 186 H93 UNL 1 10.459 5.040 -2.727 1.00 0.00 H HETATM 187 H94 UNL 1 9.723 4.895 -1.119 1.00 0.00 H HETATM 188 H95 UNL 1 11.649 6.820 -2.124 1.00 0.00 H HETATM 189 H96 UNL 1 11.172 7.737 -0.066 1.00 0.00 H HETATM 190 H97 UNL 1 13.207 6.725 -0.039 1.00 0.00 H HETATM 191 H98 UNL 1 13.622 5.733 -2.322 1.00 0.00 H HETATM 192 H99 UNL 1 13.297 4.506 1.099 1.00 0.00 H HETATM 193 HA0 UNL 1 11.538 4.863 2.247 1.00 0.00 H HETATM 194 HA1 UNL 1 11.230 -0.401 0.979 1.00 0.00 H HETATM 195 HA2 UNL 1 10.516 -0.522 -1.107 1.00 0.00 H CONECT 1 2 94 95 96 CONECT 2 3 74 97 CONECT 3 4 CONECT 4 5 70 98 CONECT 5 6 CONECT 6 7 57 99 CONECT 7 8 53 100 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 18 51 CONECT 12 13 101 102 CONECT 13 14 103 104 CONECT 14 15 16 17 CONECT 15 105 106 107 CONECT 16 108 109 110 CONECT 17 18 111 112 CONECT 18 19 113 CONECT 19 20 20 48 CONECT 20 21 114 CONECT 21 22 115 116 CONECT 22 23 46 117 CONECT 23 24 25 43 CONECT 24 118 119 120 CONECT 25 26 121 122 CONECT 26 27 123 124 CONECT 27 28 40 125 CONECT 28 29 CONECT 29 30 38 126 CONECT 30 31 CONECT 31 32 34 127 CONECT 32 33 128 129 CONECT 33 130 CONECT 34 35 36 131 CONECT 35 132 CONECT 36 37 38 133 CONECT 37 134 CONECT 38 39 135 CONECT 39 136 CONECT 40 41 42 43 CONECT 41 137 138 139 CONECT 42 140 141 142 CONECT 43 44 143 CONECT 44 45 144 145 CONECT 45 46 146 147 CONECT 46 47 48 CONECT 47 148 149 150 CONECT 48 49 50 CONECT 49 151 152 153 CONECT 50 51 154 155 CONECT 51 52 156 CONECT 52 157 CONECT 53 54 CONECT 54 55 158 159 CONECT 55 56 57 160 CONECT 56 161 CONECT 57 58 162 CONECT 58 59 CONECT 59 60 68 163 CONECT 60 61 CONECT 61 62 64 164 CONECT 62 63 165 166 CONECT 63 167 CONECT 64 65 66 168 CONECT 65 169 CONECT 66 67 68 170 CONECT 67 171 CONECT 68 69 172 CONECT 69 173 CONECT 70 71 72 174 CONECT 71 175 CONECT 72 73 74 176 CONECT 73 177 CONECT 74 75 178 CONECT 75 76 CONECT 76 77 92 179 CONECT 77 78 CONECT 78 79 180 181 CONECT 79 80 81 182 CONECT 80 183 CONECT 81 82 92 184 CONECT 82 83 CONECT 83 84 90 185 CONECT 84 85 CONECT 85 86 186 187 CONECT 86 87 88 188 CONECT 87 189 CONECT 88 89 90 190 CONECT 89 191 CONECT 90 91 192 CONECT 91 193 CONECT 92 93 194 CONECT 93 195 END SMILES for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O INCHI for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)InChI=1S/C63H102O30/c1-24-47(89-52-46(80)48(28(67)22-83-52)90-51-42(76)36(70)27(66)21-82-51)41(75)45(79)53(85-24)92-50-49(91-55-44(78)40(74)38(72)31(20-65)87-55)29(68)23-84-56(50)93-57(81)63-16-15-58(2,3)17-26(63)25-9-10-33-60(6)13-12-35(88-54-43(77)39(73)37(71)30(19-64)86-54)59(4,5)32(60)11-14-61(33,7)62(25,8)18-34(63)69/h9,24,26-56,64-80H,10-23H2,1-8H3 Structure for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester)
3D Structure for HMDB0033396 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H102O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1339.466 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1338.645591924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 168324-01-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H102O30/c1-24-47(89-52-46(80)48(28(67)22-83-52)90-51-42(76)36(70)27(66)21-82-51)41(75)45(79)53(85-24)92-50-49(91-55-44(78)40(74)38(72)31(20-65)87-55)29(68)23-84-56(50)93-57(81)63-16-15-58(2,3)17-26(63)25-9-10-33-60(6)13-12-35(88-54-43(77)39(73)37(71)30(19-64)86-54)59(4,5)32(60)11-14-61(33,7)62(25,8)18-34(63)69/h9,24,26-56,64-80H,10-23H2,1-8H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VXYPUHHQOBARSV-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | 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 Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB011430 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131751414 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
