Showing metabocard for Acutoside G (HMDB0031167)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:41:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0031167 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acutoside G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acutoside G 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 Acutoside G. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0031167 (Acutoside G)
Mrv0541 05061305472D
101112 0 0 0 0 999 V2000
-2.8066 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2354 1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7434 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5191 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3441 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0809 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.4559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3316 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9809 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5191 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7566 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1066 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5816 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0441 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5691 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7434 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1066 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3316 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0 0 0 0
14 11 1 0 0 0 0
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18 16 1 0 0 0 0
26 1 1 0 0 0 0
27 9 2 0 0 0 0
28 19 1 0 0 0 0
28 27 1 0 0 0 0
29 22 1 0 0 0 0
30 23 1 0 0 0 0
31 24 1 0 0 0 0
32 25 1 0 0 0 0
33 20 1 0 0 0 0
34 21 1 0 0 0 0
35 11 1 0 0 0 0
36 10 1 0 0 0 0
37 12 1 0 0 0 0
38 29 1 0 0 0 0
39 30 1 0 0 0 0
40 31 1 0 0 0 0
41 33 1 0 0 0 0
42 34 1 0 0 0 0
43 41 1 0 0 0 0
44 42 1 0 0 0 0
45 38 1 0 0 0 0
46 39 1 0 0 0 0
47 43 1 0 0 0 0
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51 32 1 0 0 0 0
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52 50 1 0 0 0 0
53 40 1 0 0 0 0
54 44 1 0 0 0 0
55 45 1 0 0 0 0
56 46 1 0 0 0 0
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100 54 1 0 0 0 0
100 58 1 0 0 0 0
101 60 1 0 0 0 0
101 62 1 0 0 0 0
M END
3D MOL for HMDB0031167 (Acutoside G)HMDB0031167
RDKit 3D
Acutoside G
211222 0 0 0 0 0 0 0 0999 V2000
6.3946 1.6036 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 0.5483 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 1.0690 0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 0.2337 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 -1.0308 0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8079 -1.5113 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -2.1729 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 -1.3951 -0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6275 -1.4655 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -2.2280 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -0.7429 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 -1.1738 -2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 -0.1744 -3.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 1.0468 -2.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 0.5854 -3.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 2.0470 -4.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 1.5852 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 0.7427 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 1.0723 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.6615 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 2.0007 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6223 1.8186 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 1.2272 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0594 -0.1817 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8304 2.0358 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2480 1.5464 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9743 1.6933 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0496 0.8031 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2596 1.3848 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2346 1.1812 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4188 1.7361 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8487 2.7447 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0130 2.0652 2.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3616 2.4942 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6581 2.8292 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7458 1.7371 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6708 1.1809 -2.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7975 0.7303 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5199 -0.3736 -0.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0064 -1.5894 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6272 -2.2926 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6040 -3.0228 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5118 -2.1553 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7486 -1.5415 2.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4022 -3.9342 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7656 -3.5868 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0770 -3.7642 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8433 -4.3443 -2.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0380 -2.2686 -2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3235 -1.7506 -2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 1.5447 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5628 2.6974 2.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6114 0.3269 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 1.5965 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9644 0.9281 2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 0.3989 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 1.2474 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 2.4726 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 0.6091 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 0.9669 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 -0.8844 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -1.3642 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -3.2689 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -4.3078 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 -3.8677 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7110 -3.6222 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.6306 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3772 -2.8780 3.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 0.3025 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8618 1.6445 2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7883 -0.2431 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8586 -1.5673 1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9476 -2.1463 1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4433 -3.0705 1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4406 -3.8280 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9094 -3.6499 2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4249 -4.8686 3.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8279 -3.2557 3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1904 -2.0906 4.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5299 -2.9717 3.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0799 -4.1951 2.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6644 0.2251 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4647 1.3510 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4626 1.1047 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4096 2.0628 -2.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1470 1.7632 -3.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4409 1.1016 -3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2110 -0.2979 -3.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8879 1.4870 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1050 0.8806 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0758 1.8273 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0827 1.6574 -2.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1517 2.5034 -1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9926 1.8693 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8966 0.9973 -1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0995 1.0267 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6718 1.0129 1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7245 1.6582 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8845 2.8746 0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8424 1.1400 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8673 1.9906 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3429 1.9313 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8576 1.1749 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8867 2.5003 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6027 0.6941 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
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101211 1 0
M END
3D SDF for HMDB0031167 (Acutoside G)
Mrv0541 05061305472D
101112 0 0 0 0 999 V2000
-2.8066 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2354 1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5191 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9059 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0809 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3934 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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101 62 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031167
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C68H110O33/c1-26-50(96-57-48(85)51(32(74)25-90-57)97-55-45(82)38(75)29(71)22-88-55)52(98-56-46(83)39(76)30(72)23-89-56)49(86)59(92-26)99-53-40(77)31(73)24-91-60(53)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)95-61-54(44(81)42(79)34(21-70)94-61)100-58-47(84)43(80)41(78)33(20-69)93-58/h9,26,28-61,69-86H,10-25H2,1-8H3
> <INCHI_KEY>
QWABEDSRNSIDQD-UHFFFAOYSA-N
> <FORMULA>
C68H110O33
> <MOLECULAR_WEIGHT>
1455.5812
> <EXACT_MASS>
1454.692936046
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
149.7536922458798
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <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-hydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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>
0.31
> <JCHEM_LOGP>
-2.7299987993333303
> <ALOGPS_LOGS>
-2.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.991681615843044
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.60965992754095
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428906265
> <JCHEM_POLAR_SURFACE_AREA>
510.4300000000003
> <JCHEM_REFRACTIVITY>
335.1417999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.46e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0031167 (Acutoside G)HMDB0031167
RDKit 3D
Acutoside G
211222 0 0 0 0 0 0 0 0999 V2000
6.3946 1.6036 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 0.5483 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 1.0690 0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 0.2337 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 -1.0308 0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8079 -1.5113 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -2.1729 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 -1.3951 -0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6275 -1.4655 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -2.2280 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -0.7429 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 -1.1738 -2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 -0.1744 -3.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 1.0468 -2.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 0.5854 -3.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 2.0470 -4.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 1.5852 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 0.7427 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 1.0723 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.6615 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 2.0007 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6223 1.8186 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 1.2272 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0594 -0.1817 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8304 2.0358 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2480 1.5464 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9743 1.6933 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0496 0.8031 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2596 1.3848 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2346 1.1812 0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4188 1.7361 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8487 2.7447 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0130 2.0652 2.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3616 2.4942 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6581 2.8292 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7458 1.7371 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6708 1.1809 -2.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7975 0.7303 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5199 -0.3736 -0.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0064 -1.5894 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6272 -2.2926 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6040 -3.0228 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5118 -2.1553 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7486 -1.5415 2.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4022 -3.9342 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7656 -3.5868 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0770 -3.7642 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8433 -4.3443 -2.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0380 -2.2686 -2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3235 -1.7506 -2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 1.5447 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5628 2.6974 2.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6114 0.3269 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 1.5965 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9644 0.9281 2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 0.3989 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 1.2474 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 2.4726 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 0.6091 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 0.9669 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 -0.8844 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -1.3642 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -3.2689 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -4.3078 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 -3.8677 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7110 -3.6222 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.6306 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3772 -2.8780 3.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 0.3025 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8618 1.6445 2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7883 -0.2431 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8586 -1.5673 1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9476 -2.1463 1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4433 -3.0705 1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4406 -3.8280 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9094 -3.6499 2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4249 -4.8686 3.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8279 -3.2557 3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1904 -2.0906 4.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5299 -2.9717 3.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0799 -4.1951 2.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6644 0.2251 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4647 1.3510 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4626 1.1047 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4096 2.0628 -2.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1470 1.7632 -3.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4409 1.1016 -3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2110 -0.2979 -3.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8879 1.4870 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1050 0.8806 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0758 1.8273 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0827 1.6574 -2.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1517 2.5034 -1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9926 1.8693 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8966 0.9973 -1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0995 1.0267 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6718 1.0129 1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7245 1.6582 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8845 2.8746 0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8424 1.1400 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8673 1.9906 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3429 1.9313 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8576 1.1749 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8867 2.5003 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7723 -0.3135 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6027 0.6941 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -0.7909 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 -2.7145 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 -1.4172 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 -2.1325 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0849 -0.5904 -4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 0.0017 -3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 0.4738 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -0.3120 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 1.4041 -3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 2.8948 -3.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2466 1.5929 -4.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2188 2.5299 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 1.8911 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 2.5610 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 0.9514 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0332 1.9461 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 3.0809 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5950 1.4577 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9128 2.8930 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5028 -0.8499 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5607 -0.2870 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 -0.5887 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7889 3.1233 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 1.8914 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7545 2.1585 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3148 0.5195 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4642 2.7114 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0847 2.4599 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2666 0.9962 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8571 3.0969 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1054 3.5625 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6066 2.6540 3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8481 3.4673 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7060 3.0716 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1029 2.4568 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1805 0.4434 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9325 0.4813 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0924 -1.4301 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0615 -3.6725 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2525 -2.7843 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0915 -1.4328 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2106 -0.7348 2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3173 -4.9794 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2682 -4.2794 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8688 -4.2088 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9864 -5.2508 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7602 -2.1523 -3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0125 -2.3838 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0144 2.6376 3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6638 2.7140 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2226 3.6153 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2805 -0.6289 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7371 0.3201 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4853 0.4616 3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4071 2.7092 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 1.6164 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 0.0491 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6649 -0.6624 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 0.3974 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 2.2132 3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 2.9789 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 3.2518 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 1.8888 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 0.1365 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 0.9854 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 -1.4328 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 -1.3212 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3079 -1.2421 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 -2.4556 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 -5.2251 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 -4.4349 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9884 -4.6231 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5551 -4.0520 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2207 -2.2034 2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 -2.7445 4.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5480 -0.2319 3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1703 2.1555 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7305 0.2018 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7784 -1.4653 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1489 -4.9115 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3257 -3.7127 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7454 -2.9231 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6589 -5.4137 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6236 -4.0281 4.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8946 -1.5752 4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7530 -2.5155 3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0449 -4.8305 3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0603 -0.5351 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3637 0.1006 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3059 2.6607 -4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2392 1.3078 -3.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.3046 1.7758 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1026 1.0092 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5881 3.6439 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0482 0.1153 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9457 2.3268 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
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12109 1 0
12110 1 0
13111 1 0
13112 1 0
15113 1 0
15114 1 0
15115 1 0
16116 1 0
16117 1 0
16118 1 0
17119 1 0
17120 1 0
18121 1 0
20122 1 0
21123 1 0
21124 1 0
22125 1 0
24126 1 0
24127 1 0
24128 1 0
25129 1 0
25130 1 0
26131 1 0
26132 1 0
27133 1 0
29134 1 0
31135 1 0
32136 1 0
32137 1 0
33138 1 0
34139 1 0
35140 1 0
36141 1 0
37142 1 0
38143 1 0
40144 1 0
42145 1 0
43146 1 0
43147 1 0
44148 1 0
45149 1 0
46150 1 0
47151 1 0
48152 1 0
49153 1 0
50154 1 0
52155 1 0
52156 1 0
52157 1 0
53158 1 0
53159 1 0
53160 1 0
54161 1 0
55162 1 0
55163 1 0
56164 1 0
56165 1 0
58166 1 0
58167 1 0
58168 1 0
60169 1 0
60170 1 0
60171 1 0
61172 1 0
61173 1 0
62174 1 0
62175 1 0
64176 1 0
64177 1 0
65178 1 0
66179 1 0
67180 1 0
68181 1 0
69182 1 0
70183 1 0
71184 1 0
73185 1 0
75186 1 0
75187 1 0
76188 1 0
77189 1 0
78190 1 0
79191 1 0
80192 1 0
81193 1 0
82194 1 0
84195 1 0
86196 1 0
86197 1 0
87198 1 0
88199 1 0
89200 1 0
91201 1 0
93202 1 0
93203 1 0
94204 1 0
95205 1 0
96206 1 0
97207 1 0
98208 1 0
99209 1 0
100210 1 0
101211 1 0
M END
PDB for HMDB0031167 (Acutoside G)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 -5.239 6.105 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.784 -1.090 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.499 -2.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.744 3.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.458 2.630 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.931 -0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.906 3.657 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.442 3.635 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.851 -0.564 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.391 -0.564 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.701 3.437 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 14.011 -0.564 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.471 -0.564 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.161 3.437 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.461 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.081 3.437 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 3.231 2.104 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.541 3.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.771 -0.564 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 24.021 -1.897 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 16.321 -4.565 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.169 10.106 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.089 2.104 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.691 7.438 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.549 7.438 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.469 4.771 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.081 0.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.541 0.770 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.709 10.106 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.859 0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.151 7.438 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.089 7.438 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 23.251 -0.564 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.091 -3.231 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.471 2.104 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.161 0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.781 0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -14.479 8.772 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.089 -0.564 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.619 6.105 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 24.021 0.770 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 18.631 -3.231 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 23.251 2.104 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 19.401 -1.897 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -13.709 7.438 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.549 -0.564 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 21.711 2.104 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.089 4.771 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.929 2.104 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.239 3.437 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.859 6.105 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.469 2.104 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.151 4.771 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.631 -0.564 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.169 7.438 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.779 0.770 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.549 4.771 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.941 0.770 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.159 3.437 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 1.691 4.771 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.091 -0.564 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.001 3.437 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 3.231 -0.564 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 14.011 2.104 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 11.701 0.770 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 7.851 2.104 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 9.391 2.104 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.771 2.104 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 25.561 -1.897 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 14.781 -4.565 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -14.479 11.439 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -11.399 0.770 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -0.619 8.772 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -9.859 8.772 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -16.019 8.772 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -9.859 -1.897 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.159 6.105 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 25.561 0.770 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 19.401 -4.565 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 24.021 3.437 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 20.941 -1.897 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -14.479 6.105 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -6.779 -1.897 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 20.941 3.437 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -9.859 3.437 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -2.159 0.770 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 4.771 4.771 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -11.399 8.772 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -7.549 2.104 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -6.779 6.105 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 2.461 6.105 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -2.929 4.771 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 21.711 -0.564 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 16.321 -1.897 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 16.321 0.770 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -6.779 3.437 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -11.399 6.105 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -5.239 0.770 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -0.619 3.437 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 19.401 0.770 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 2.461 3.437 0.000 0.00 0.00 O+0 CONECT 1 26 CONECT 2 63 CONECT 3 63 CONECT 4 64 CONECT 5 64 CONECT 6 65 CONECT 7 66 CONECT 8 67 CONECT 9 10 27 CONECT 10 9 36 CONECT 11 14 35 CONECT 12 13 37 CONECT 13 12 65 CONECT 14 11 67 CONECT 15 17 63 CONECT 16 18 66 CONECT 17 15 68 CONECT 18 16 68 CONECT 19 28 63 CONECT 20 33 69 CONECT 21 34 70 CONECT 22 29 88 CONECT 23 30 89 CONECT 24 31 91 CONECT 25 32 90 CONECT 26 1 50 92 CONECT 27 9 28 66 CONECT 28 19 27 68 CONECT 29 22 38 71 CONECT 30 23 39 72 CONECT 31 24 40 73 CONECT 32 25 51 74 CONECT 33 20 41 93 CONECT 34 21 42 94 CONECT 35 11 64 65 CONECT 36 10 65 67 CONECT 37 12 64 95 CONECT 38 29 45 75 CONECT 39 30 46 76 CONECT 40 31 53 77 CONECT 41 33 43 78 CONECT 42 34 44 79 CONECT 43 41 47 80 CONECT 44 42 54 81 CONECT 45 38 55 82 CONECT 46 39 56 83 CONECT 47 43 58 84 CONECT 48 51 57 85 CONECT 49 52 59 86 CONECT 50 26 52 96 CONECT 51 32 48 97 CONECT 52 49 50 98 CONECT 53 40 60 99 CONECT 54 44 61 100 CONECT 55 45 88 97 CONECT 56 46 89 98 CONECT 57 48 90 96 CONECT 58 47 93 100 CONECT 59 49 92 99 CONECT 60 53 91 101 CONECT 61 54 94 95 CONECT 62 68 87 101 CONECT 63 2 3 15 19 CONECT 64 4 5 35 37 CONECT 65 6 13 35 36 CONECT 66 7 16 27 67 CONECT 67 8 14 36 66 CONECT 68 17 18 28 62 CONECT 69 20 CONECT 70 21 CONECT 71 29 CONECT 72 30 CONECT 73 31 CONECT 74 32 CONECT 75 38 CONECT 76 39 CONECT 77 40 CONECT 78 41 CONECT 79 42 CONECT 80 43 CONECT 81 44 CONECT 82 45 CONECT 83 46 CONECT 84 47 CONECT 85 48 CONECT 86 49 CONECT 87 62 CONECT 88 22 55 CONECT 89 23 56 CONECT 90 25 57 CONECT 91 24 60 CONECT 92 26 59 CONECT 93 33 58 CONECT 94 34 61 CONECT 95 37 61 CONECT 96 50 57 CONECT 97 51 55 CONECT 98 52 56 CONECT 99 53 59 CONECT 100 54 58 CONECT 101 60 62 MASTER 0 0 0 0 0 0 0 0 101 0 224 0 END 3D PDB for HMDB0031167 (Acutoside G)COMPND HMDB0031167 HETATM 1 C1 UNL 1 6.395 1.604 -1.794 1.00 0.00 C HETATM 2 C2 UNL 1 6.283 0.548 -0.677 1.00 0.00 C HETATM 3 O1 UNL 1 5.422 1.069 0.244 1.00 0.00 O HETATM 4 C3 UNL 1 5.317 0.234 1.330 1.00 0.00 C HETATM 5 O2 UNL 1 4.943 -1.031 0.951 1.00 0.00 O HETATM 6 C4 UNL 1 3.808 -1.511 1.551 1.00 0.00 C HETATM 7 C5 UNL 1 2.791 -2.173 0.717 1.00 0.00 C HETATM 8 O3 UNL 1 2.009 -1.395 -0.143 1.00 0.00 O HETATM 9 C6 UNL 1 0.627 -1.466 -0.012 1.00 0.00 C HETATM 10 O4 UNL 1 0.166 -2.228 0.904 1.00 0.00 O HETATM 11 C7 UNL 1 -0.356 -0.743 -0.842 1.00 0.00 C HETATM 12 C8 UNL 1 -0.017 -1.174 -2.261 1.00 0.00 C HETATM 13 C9 UNL 1 -0.339 -0.174 -3.307 1.00 0.00 C HETATM 14 C10 UNL 1 0.491 1.047 -2.998 1.00 0.00 C HETATM 15 C11 UNL 1 1.947 0.585 -3.162 1.00 0.00 C HETATM 16 C12 UNL 1 0.237 2.047 -4.100 1.00 0.00 C HETATM 17 C13 UNL 1 0.286 1.585 -1.636 1.00 0.00 C HETATM 18 C14 UNL 1 -0.404 0.743 -0.644 1.00 0.00 C HETATM 19 C15 UNL 1 -1.885 1.072 -0.505 1.00 0.00 C HETATM 20 C16 UNL 1 -2.599 1.661 -1.391 1.00 0.00 C HETATM 21 C17 UNL 1 -4.033 2.001 -1.324 1.00 0.00 C HETATM 22 C18 UNL 1 -4.622 1.819 0.007 1.00 0.00 C HETATM 23 C19 UNL 1 -6.069 1.227 -0.049 1.00 0.00 C HETATM 24 C20 UNL 1 -6.059 -0.182 -0.457 1.00 0.00 C HETATM 25 C21 UNL 1 -6.830 2.036 -1.080 1.00 0.00 C HETATM 26 C22 UNL 1 -8.248 1.546 -1.087 1.00 0.00 C HETATM 27 C23 UNL 1 -8.974 1.693 0.223 1.00 0.00 C HETATM 28 O5 UNL 1 -10.050 0.803 0.196 1.00 0.00 O HETATM 29 C24 UNL 1 -11.260 1.385 -0.046 1.00 0.00 C HETATM 30 O6 UNL 1 -12.235 1.181 0.924 1.00 0.00 O HETATM 31 C25 UNL 1 -13.419 1.736 0.505 1.00 0.00 C HETATM 32 C26 UNL 1 -13.849 2.745 1.580 1.00 0.00 C HETATM 33 O7 UNL 1 -14.013 2.065 2.792 1.00 0.00 O HETATM 34 C27 UNL 1 -13.362 2.494 -0.780 1.00 0.00 C HETATM 35 O8 UNL 1 -14.658 2.829 -1.158 1.00 0.00 O HETATM 36 C28 UNL 1 -12.746 1.737 -1.927 1.00 0.00 C HETATM 37 O9 UNL 1 -13.671 1.181 -2.796 1.00 0.00 O HETATM 38 C29 UNL 1 -11.797 0.730 -1.327 1.00 0.00 C HETATM 39 O10 UNL 1 -12.520 -0.374 -0.911 1.00 0.00 O HETATM 40 C30 UNL 1 -12.006 -1.589 -1.361 1.00 0.00 C HETATM 41 O11 UNL 1 -11.627 -2.293 -0.228 1.00 0.00 O HETATM 42 C31 UNL 1 -12.604 -3.023 0.387 1.00 0.00 C HETATM 43 C32 UNL 1 -13.512 -2.155 1.270 1.00 0.00 C HETATM 44 O12 UNL 1 -12.749 -1.542 2.272 1.00 0.00 O HETATM 45 C33 UNL 1 -13.402 -3.934 -0.481 1.00 0.00 C HETATM 46 O13 UNL 1 -14.766 -3.587 -0.330 1.00 0.00 O HETATM 47 C34 UNL 1 -13.077 -3.764 -1.947 1.00 0.00 C HETATM 48 O14 UNL 1 -11.843 -4.344 -2.227 1.00 0.00 O HETATM 49 C35 UNL 1 -13.038 -2.269 -2.200 1.00 0.00 C HETATM 50 O15 UNL 1 -14.324 -1.751 -2.063 1.00 0.00 O HETATM 51 C36 UNL 1 -8.142 1.545 1.425 1.00 0.00 C HETATM 52 C37 UNL 1 -8.563 2.697 2.375 1.00 0.00 C HETATM 53 C38 UNL 1 -8.611 0.327 2.203 1.00 0.00 C HETATM 54 C39 UNL 1 -6.670 1.597 1.258 1.00 0.00 C HETATM 55 C40 UNL 1 -5.964 0.928 2.368 1.00 0.00 C HETATM 56 C41 UNL 1 -4.594 0.399 2.071 1.00 0.00 C HETATM 57 C42 UNL 1 -3.802 1.247 1.104 1.00 0.00 C HETATM 58 C43 UNL 1 -3.400 2.473 1.984 1.00 0.00 C HETATM 59 C44 UNL 1 -2.498 0.609 0.781 1.00 0.00 C HETATM 60 C45 UNL 1 -1.460 0.967 1.864 1.00 0.00 C HETATM 61 C46 UNL 1 -2.425 -0.884 0.661 1.00 0.00 C HETATM 62 C47 UNL 1 -1.713 -1.364 -0.584 1.00 0.00 C HETATM 63 O16 UNL 1 3.336 -3.269 -0.013 1.00 0.00 O HETATM 64 C48 UNL 1 3.499 -4.308 0.917 1.00 0.00 C HETATM 65 C49 UNL 1 4.699 -3.868 1.763 1.00 0.00 C HETATM 66 O17 UNL 1 5.711 -3.622 0.837 1.00 0.00 O HETATM 67 C50 UNL 1 4.321 -2.631 2.505 1.00 0.00 C HETATM 68 O18 UNL 1 3.377 -2.878 3.482 1.00 0.00 O HETATM 69 C51 UNL 1 6.659 0.302 2.039 1.00 0.00 C HETATM 70 O19 UNL 1 6.862 1.645 2.363 1.00 0.00 O HETATM 71 C52 UNL 1 7.788 -0.243 1.202 1.00 0.00 C HETATM 72 O20 UNL 1 7.859 -1.567 1.393 1.00 0.00 O HETATM 73 C53 UNL 1 8.948 -2.146 1.961 1.00 0.00 C HETATM 74 O21 UNL 1 9.443 -3.071 1.069 1.00 0.00 O HETATM 75 C54 UNL 1 10.441 -3.828 1.554 1.00 0.00 C HETATM 76 C55 UNL 1 10.909 -3.650 2.950 1.00 0.00 C HETATM 77 O22 UNL 1 11.425 -4.869 3.408 1.00 0.00 O HETATM 78 C56 UNL 1 9.828 -3.256 3.923 1.00 0.00 C HETATM 79 O23 UNL 1 10.190 -2.091 4.587 1.00 0.00 O HETATM 80 C57 UNL 1 8.530 -2.972 3.193 1.00 0.00 C HETATM 81 O24 UNL 1 8.080 -4.195 2.707 1.00 0.00 O HETATM 82 C58 UNL 1 7.664 0.225 -0.225 1.00 0.00 C HETATM 83 O25 UNL 1 8.465 1.351 -0.365 1.00 0.00 O HETATM 84 C59 UNL 1 9.463 1.105 -1.300 1.00 0.00 C HETATM 85 O26 UNL 1 9.410 2.063 -2.285 1.00 0.00 O HETATM 86 C60 UNL 1 10.147 1.763 -3.402 1.00 0.00 C HETATM 87 C61 UNL 1 11.441 1.102 -3.045 1.00 0.00 C HETATM 88 O27 UNL 1 11.211 -0.298 -3.069 1.00 0.00 O HETATM 89 C62 UNL 1 11.888 1.487 -1.672 1.00 0.00 C HETATM 90 O28 UNL 1 13.105 0.881 -1.389 1.00 0.00 O HETATM 91 C63 UNL 1 14.076 1.827 -1.151 1.00 0.00 C HETATM 92 O29 UNL 1 15.083 1.657 -2.128 1.00 0.00 O HETATM 93 C64 UNL 1 16.152 2.503 -1.921 1.00 0.00 C HETATM 94 C65 UNL 1 16.993 1.869 -0.812 1.00 0.00 C HETATM 95 O30 UNL 1 17.897 0.997 -1.411 1.00 0.00 O HETATM 96 C66 UNL 1 16.100 1.027 0.082 1.00 0.00 C HETATM 97 O31 UNL 1 16.672 1.013 1.350 1.00 0.00 O HETATM 98 C67 UNL 1 14.725 1.658 0.210 1.00 0.00 C HETATM 99 O32 UNL 1 14.884 2.875 0.862 1.00 0.00 O HETATM 100 C68 UNL 1 10.842 1.140 -0.624 1.00 0.00 C HETATM 101 O33 UNL 1 10.867 1.991 0.471 1.00 0.00 O HETATM 102 H1 UNL 1 5.343 1.931 -2.023 1.00 0.00 H HETATM 103 H2 UNL 1 6.858 1.175 -2.684 1.00 0.00 H HETATM 104 H3 UNL 1 6.887 2.500 -1.373 1.00 0.00 H HETATM 105 H4 UNL 1 5.772 -0.313 -1.173 1.00 0.00 H HETATM 106 H5 UNL 1 4.603 0.694 2.054 1.00 0.00 H HETATM 107 H6 UNL 1 3.326 -0.791 2.251 1.00 0.00 H HETATM 108 H7 UNL 1 2.099 -2.715 1.441 1.00 0.00 H HETATM 109 H8 UNL 1 1.074 -1.417 -2.359 1.00 0.00 H HETATM 110 H9 UNL 1 -0.527 -2.133 -2.533 1.00 0.00 H HETATM 111 H10 UNL 1 0.085 -0.590 -4.270 1.00 0.00 H HETATM 112 H11 UNL 1 -1.386 0.002 -3.514 1.00 0.00 H HETATM 113 H12 UNL 1 2.413 0.474 -2.148 1.00 0.00 H HETATM 114 H13 UNL 1 2.036 -0.312 -3.776 1.00 0.00 H HETATM 115 H14 UNL 1 2.496 1.404 -3.665 1.00 0.00 H HETATM 116 H15 UNL 1 -0.402 2.895 -3.788 1.00 0.00 H HETATM 117 H16 UNL 1 -0.247 1.593 -4.991 1.00 0.00 H HETATM 118 H17 UNL 1 1.219 2.530 -4.379 1.00 0.00 H HETATM 119 H18 UNL 1 1.314 1.891 -1.259 1.00 0.00 H HETATM 120 H19 UNL 1 -0.240 2.561 -1.711 1.00 0.00 H HETATM 121 H20 UNL 1 0.046 0.951 0.332 1.00 0.00 H HETATM 122 H21 UNL 1 -2.033 1.946 -2.326 1.00 0.00 H HETATM 123 H22 UNL 1 -4.073 3.081 -1.684 1.00 0.00 H HETATM 124 H23 UNL 1 -4.595 1.458 -2.142 1.00 0.00 H HETATM 125 H24 UNL 1 -4.913 2.893 0.316 1.00 0.00 H HETATM 126 H25 UNL 1 -6.503 -0.850 0.271 1.00 0.00 H HETATM 127 H26 UNL 1 -6.561 -0.287 -1.467 1.00 0.00 H HETATM 128 H27 UNL 1 -5.038 -0.589 -0.671 1.00 0.00 H HETATM 129 H28 UNL 1 -6.789 3.123 -0.840 1.00 0.00 H HETATM 130 H29 UNL 1 -6.472 1.891 -2.121 1.00 0.00 H HETATM 131 H30 UNL 1 -8.755 2.159 -1.903 1.00 0.00 H HETATM 132 H31 UNL 1 -8.315 0.519 -1.474 1.00 0.00 H HETATM 133 H32 UNL 1 -9.464 2.711 0.127 1.00 0.00 H HETATM 134 H33 UNL 1 -11.085 2.460 -0.233 1.00 0.00 H HETATM 135 H34 UNL 1 -14.267 0.996 0.479 1.00 0.00 H HETATM 136 H35 UNL 1 -14.857 3.097 1.275 1.00 0.00 H HETATM 137 H36 UNL 1 -13.105 3.562 1.666 1.00 0.00 H HETATM 138 H37 UNL 1 -14.607 2.654 3.358 1.00 0.00 H HETATM 139 H38 UNL 1 -12.848 3.467 -0.584 1.00 0.00 H HETATM 140 H39 UNL 1 -14.706 3.072 -2.124 1.00 0.00 H HETATM 141 H40 UNL 1 -12.103 2.457 -2.518 1.00 0.00 H HETATM 142 H41 UNL 1 -13.181 0.443 -3.281 1.00 0.00 H HETATM 143 H42 UNL 1 -10.932 0.481 -1.976 1.00 0.00 H HETATM 144 H43 UNL 1 -11.092 -1.430 -1.989 1.00 0.00 H HETATM 145 H44 UNL 1 -12.061 -3.672 1.145 1.00 0.00 H HETATM 146 H45 UNL 1 -14.252 -2.784 1.800 1.00 0.00 H HETATM 147 H46 UNL 1 -14.091 -1.433 0.664 1.00 0.00 H HETATM 148 H47 UNL 1 -13.211 -0.735 2.618 1.00 0.00 H HETATM 149 H48 UNL 1 -13.317 -4.979 -0.150 1.00 0.00 H HETATM 150 H49 UNL 1 -15.268 -4.279 0.157 1.00 0.00 H HETATM 151 H50 UNL 1 -13.869 -4.209 -2.576 1.00 0.00 H HETATM 152 H51 UNL 1 -11.986 -5.251 -2.611 1.00 0.00 H HETATM 153 H52 UNL 1 -12.760 -2.152 -3.269 1.00 0.00 H HETATM 154 H53 UNL 1 -15.012 -2.384 -2.340 1.00 0.00 H HETATM 155 H54 UNL 1 -8.014 2.638 3.330 1.00 0.00 H HETATM 156 H55 UNL 1 -9.664 2.714 2.497 1.00 0.00 H HETATM 157 H56 UNL 1 -8.223 3.615 1.855 1.00 0.00 H HETATM 158 H57 UNL 1 -8.281 -0.629 1.815 1.00 0.00 H HETATM 159 H58 UNL 1 -9.737 0.320 2.062 1.00 0.00 H HETATM 160 H59 UNL 1 -8.485 0.462 3.295 1.00 0.00 H HETATM 161 H60 UNL 1 -6.407 2.709 1.353 1.00 0.00 H HETATM 162 H61 UNL 1 -5.986 1.616 3.260 1.00 0.00 H HETATM 163 H62 UNL 1 -6.586 0.049 2.705 1.00 0.00 H HETATM 164 H63 UNL 1 -4.665 -0.662 1.790 1.00 0.00 H HETATM 165 H64 UNL 1 -4.062 0.397 3.057 1.00 0.00 H HETATM 166 H65 UNL 1 -3.381 2.213 3.051 1.00 0.00 H HETATM 167 H66 UNL 1 -2.510 2.979 1.582 1.00 0.00 H HETATM 168 H67 UNL 1 -4.202 3.252 1.900 1.00 0.00 H HETATM 169 H68 UNL 1 -0.934 1.889 1.703 1.00 0.00 H HETATM 170 H69 UNL 1 -0.695 0.136 1.968 1.00 0.00 H HETATM 171 H70 UNL 1 -1.911 0.985 2.879 1.00 0.00 H HETATM 172 H71 UNL 1 -3.372 -1.433 0.651 1.00 0.00 H HETATM 173 H72 UNL 1 -1.865 -1.321 1.529 1.00 0.00 H HETATM 174 H73 UNL 1 -2.308 -1.242 -1.504 1.00 0.00 H HETATM 175 H74 UNL 1 -1.556 -2.456 -0.451 1.00 0.00 H HETATM 176 H75 UNL 1 3.695 -5.225 0.355 1.00 0.00 H HETATM 177 H76 UNL 1 2.654 -4.435 1.594 1.00 0.00 H HETATM 178 H77 UNL 1 4.988 -4.623 2.489 1.00 0.00 H HETATM 179 H78 UNL 1 5.555 -4.052 -0.041 1.00 0.00 H HETATM 180 H79 UNL 1 5.221 -2.203 2.989 1.00 0.00 H HETATM 181 H80 UNL 1 3.739 -2.745 4.396 1.00 0.00 H HETATM 182 H81 UNL 1 6.548 -0.232 3.002 1.00 0.00 H HETATM 183 H82 UNL 1 7.170 2.155 1.567 1.00 0.00 H HETATM 184 H83 UNL 1 8.731 0.202 1.613 1.00 0.00 H HETATM 185 H84 UNL 1 9.778 -1.465 2.227 1.00 0.00 H HETATM 186 H85 UNL 1 10.149 -4.911 1.366 1.00 0.00 H HETATM 187 H86 UNL 1 11.326 -3.713 0.852 1.00 0.00 H HETATM 188 H87 UNL 1 11.745 -2.923 2.994 1.00 0.00 H HETATM 189 H88 UNL 1 11.659 -5.414 2.617 1.00 0.00 H HETATM 190 H89 UNL 1 9.624 -4.028 4.678 1.00 0.00 H HETATM 191 H90 UNL 1 10.895 -1.575 4.136 1.00 0.00 H HETATM 192 H91 UNL 1 7.753 -2.516 3.783 1.00 0.00 H HETATM 193 H92 UNL 1 8.045 -4.830 3.458 1.00 0.00 H HETATM 194 H93 UNL 1 8.060 -0.535 -0.939 1.00 0.00 H HETATM 195 H94 UNL 1 9.364 0.101 -1.759 1.00 0.00 H HETATM 196 H95 UNL 1 10.306 2.661 -4.056 1.00 0.00 H HETATM 197 H96 UNL 1 9.531 1.082 -4.082 1.00 0.00 H HETATM 198 H97 UNL 1 12.239 1.308 -3.803 1.00 0.00 H HETATM 199 H98 UNL 1 12.103 -0.740 -3.208 1.00 0.00 H HETATM 200 H99 UNL 1 12.032 2.581 -1.634 1.00 0.00 H HETATM 201 HA0 UNL 1 13.724 2.875 -1.216 1.00 0.00 H HETATM 202 HA1 UNL 1 16.774 2.520 -2.842 1.00 0.00 H HETATM 203 HA2 UNL 1 15.895 3.537 -1.679 1.00 0.00 H HETATM 204 HA3 UNL 1 17.537 2.653 -0.267 1.00 0.00 H HETATM 205 HA4 UNL 1 18.504 0.644 -0.717 1.00 0.00 H HETATM 206 HA5 UNL 1 15.966 0.012 -0.316 1.00 0.00 H HETATM 207 HA6 UNL 1 16.305 1.776 1.877 1.00 0.00 H HETATM 208 HA7 UNL 1 14.103 1.009 0.825 1.00 0.00 H HETATM 209 HA8 UNL 1 14.588 3.644 0.335 1.00 0.00 H HETATM 210 HA9 UNL 1 11.048 0.115 -0.278 1.00 0.00 H HETATM 211 HB0 UNL 1 9.946 2.327 0.675 1.00 0.00 H CONECT 1 2 102 103 104 CONECT 2 3 82 105 CONECT 3 4 CONECT 4 5 69 106 CONECT 5 6 CONECT 6 7 67 107 CONECT 7 8 63 108 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 18 62 CONECT 12 13 109 110 CONECT 13 14 111 112 CONECT 14 15 16 17 CONECT 15 113 114 115 CONECT 16 116 117 118 CONECT 17 18 119 120 CONECT 18 19 121 CONECT 19 20 20 59 CONECT 20 21 122 CONECT 21 22 123 124 CONECT 22 23 57 125 CONECT 23 24 25 54 CONECT 24 126 127 128 CONECT 25 26 129 130 CONECT 26 27 131 132 CONECT 27 28 51 133 CONECT 28 29 CONECT 29 30 38 134 CONECT 30 31 CONECT 31 32 34 135 CONECT 32 33 136 137 CONECT 33 138 CONECT 34 35 36 139 CONECT 35 140 CONECT 36 37 38 141 CONECT 37 142 CONECT 38 39 143 CONECT 39 40 CONECT 40 41 49 144 CONECT 41 42 CONECT 42 43 45 145 CONECT 43 44 146 147 CONECT 44 148 CONECT 45 46 47 149 CONECT 46 150 CONECT 47 48 49 151 CONECT 48 152 CONECT 49 50 153 CONECT 50 154 CONECT 51 52 53 54 CONECT 52 155 156 157 CONECT 53 158 159 160 CONECT 54 55 161 CONECT 55 56 162 163 CONECT 56 57 164 165 CONECT 57 58 59 CONECT 58 166 167 168 CONECT 59 60 61 CONECT 60 169 170 171 CONECT 61 62 172 173 CONECT 62 174 175 CONECT 63 64 CONECT 64 65 176 177 CONECT 65 66 67 178 CONECT 66 179 CONECT 67 68 180 CONECT 68 181 CONECT 69 70 71 182 CONECT 70 183 CONECT 71 72 82 184 CONECT 72 73 CONECT 73 74 80 185 CONECT 74 75 CONECT 75 76 186 187 CONECT 76 77 78 188 CONECT 77 189 CONECT 78 79 80 190 CONECT 79 191 CONECT 80 81 192 CONECT 81 193 CONECT 82 83 194 CONECT 83 84 CONECT 84 85 100 195 CONECT 85 86 CONECT 86 87 196 197 CONECT 87 88 89 198 CONECT 88 199 CONECT 89 90 100 200 CONECT 90 91 CONECT 91 92 98 201 CONECT 92 93 CONECT 93 94 202 203 CONECT 94 95 96 204 CONECT 95 205 CONECT 96 97 98 206 CONECT 97 207 CONECT 98 99 208 CONECT 99 209 CONECT 100 101 210 CONECT 101 211 END SMILES for HMDB0031167 (Acutoside G)CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O INCHI for HMDB0031167 (Acutoside G)InChI=1S/C68H110O33/c1-26-50(96-57-48(85)51(32(74)25-90-57)97-55-45(82)38(75)29(71)22-88-55)52(98-56-46(83)39(76)30(72)23-89-56)49(86)59(92-26)99-53-40(77)31(73)24-91-60(53)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)95-61-54(44(81)42(79)34(21-70)94-61)100-58-47(84)43(80)41(78)33(20-69)93-58/h9,26,28-61,69-86H,10-25H2,1-8H3 3D Structure for HMDB0031167 (Acutoside G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H110O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1455.5812 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1454.692936046 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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-hydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 135545-79-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H110O33/c1-26-50(96-57-48(85)51(32(74)25-90-57)97-55-45(82)38(75)29(71)22-88-55)52(98-56-46(83)39(76)30(72)23-89-56)49(86)59(92-26)99-53-40(77)31(73)24-91-60(53)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)95-61-54(44(81)42(79)34(21-70)94-61)100-58-47(84)43(80)41(78)33(20-69)93-58/h9,26,28-61,69-86H,10-25H2,1-8H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QWABEDSRNSIDQD-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB003183 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054772 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 3749568 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 4555947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1825191 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
