Showing metabocard for Goyasaponin II (HMDB0037222)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:27:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037222 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Goyasaponin II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Goyasaponin II 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 Goyasaponin II. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0037222 (Goyasaponin II)
Mrv0541 05061309382D
105116 0 0 0 0 999 V2000
8.1272 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 3.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 3.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 -1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -4.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 7.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 5.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 8.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 5.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2707 7.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8767 -3.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8767 -2.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 3.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2706 7.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -2.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 4.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 2.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 5.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 6.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -2.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 2.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -5.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 -2.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 9.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 6.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 -0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 -0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9851 8.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 -2.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -1.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9851 6.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7890 1.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8239 -1.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 3.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4477 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 7.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 4.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 1.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -3.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 -1.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 3.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 5.8755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 -2.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 1.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0 0 0 0
15 12 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
25 1 1 0 0 0 0
26 2 1 0 0 0 0
27 3 1 0 0 0 0
28 10 2 0 0 0 0
29 20 1 0 0 0 0
29 28 1 0 0 0 0
30 22 1 0 0 0 0
31 23 1 0 0 0 0
32 21 1 0 0 0 0
33 12 1 0 0 0 0
34 11 1 0 0 0 0
35 13 1 0 0 0 0
36 25 1 0 0 0 0
37 26 1 0 0 0 0
38 30 1 0 0 0 0
39 32 1 0 0 0 0
40 36 1 0 0 0 0
41 39 1 0 0 0 0
43 42 1 0 0 0 0
45 38 1 0 0 0 0
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47 41 1 0 0 0 0
48 44 1 0 0 0 0
50 27 1 0 0 0 0
50 44 1 0 0 0 0
51 31 1 0 0 0 0
51 49 1 0 0 0 0
52 37 1 0 0 0 0
53 42 1 0 0 0 0
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55 52 1 0 0 0 0
56 53 1 0 0 0 0
57 45 1 0 0 0 0
58 49 1 0 0 0 0
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60 48 1 0 0 0 0
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62 54 1 0 0 0 0
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66 14 1 0 0 0 0
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102 62 1 0 0 0 0
103 54 1 0 0 0 0
103 61 1 0 0 0 0
104 55 1 0 0 0 0
104 60 1 0 0 0 0
105 63 1 0 0 0 0
105 64 1 0 0 0 0
M END
3D MOL for HMDB0037222 (Goyasaponin II)HMDB0037222
RDKit 3D
Goyasaponin II
215226 0 0 0 0 0 0 0 0999 V2000
-7.5127 -6.9526 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4560 -7.1717 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3429 -5.9917 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5624 -5.9520 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 -5.3274 -1.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 -4.0985 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8635 -4.2480 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 -4.8613 -3.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 -5.0776 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -5.1009 -1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -4.8141 -0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 -3.5894 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -2.6275 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -2.1600 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 -2.6785 2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0847 -1.1832 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 -0.6915 3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 -0.0284 3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 0.9926 2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 2.2729 2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 1.2801 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 0.6479 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 0.0601 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1091 0.1952 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 1.4148 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 1.6589 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 0.7234 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 1.1116 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 1.5978 -2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3586 2.2446 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7903 2.5614 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7532 1.6109 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9546 1.7693 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0084 2.1643 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5323 3.3789 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4184 3.9057 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9707 5.1683 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8041 5.8457 -1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5765 5.6171 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5788 3.0154 -1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2253 3.5596 -2.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1030 1.6291 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1254 0.7334 -2.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1950 1.1985 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9337 1.4327 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0717 0.3040 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4065 -0.0905 1.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2131 0.9277 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6007 0.3269 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0867 -0.1877 0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7655 1.4900 3.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1525 0.5864 4.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2868 1.7425 3.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0382 2.8178 2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5413 0.5364 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9100 -0.6024 3.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2807 0.1965 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0590 -0.6740 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7698 -0.3030 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8466 -0.8038 0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 -0.0497 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 -1.2748 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 -1.7317 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 -0.6593 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -0.6665 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -0.9977 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -1.9456 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 -1.7703 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -1.8422 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 -3.0502 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -2.8477 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5242 -1.6115 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 -1.0488 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7472 -0.3444 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 -1.1743 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4302 0.3347 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5349 1.0199 0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4916 2.3819 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7686 2.8923 2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6092 4.2516 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8274 4.9581 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1058 6.2955 1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1323 4.3437 0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2179 4.9587 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2853 4.0871 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9669 4.5573 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2167 6.0431 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4410 6.7618 -1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0374 6.5840 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1273 7.9779 0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7272 6.1535 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0474 5.7279 2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6616 2.8350 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4192 2.5712 -1.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7246 -0.6140 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6010 0.1051 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8373 -1.8080 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4464 -2.9834 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3765 -7.3096 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7236 -8.0291 -1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 -9.1531 -2.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -8.2977 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3453 -8.5599 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5822 -7.8954 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1702 -6.1680 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4783 -6.6545 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5168 -7.4746 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1419 -5.3476 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3608 -6.1344 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -4.1536 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 -5.4571 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 -5.8770 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 -3.7733 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 -1.5749 3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 0.0333 3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 0.5358 4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -0.7473 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 2.8909 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9537 2.8257 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5617 2.0642 3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 2.3696 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 0.9319 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 0.8071 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 0.0411 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 1.6127 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 0.8448 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 2.2535 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 2.6987 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 1.4919 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 0.8074 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 2.1652 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 0.8927 -3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9528 2.4057 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 3.1767 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 2.0135 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 3.5367 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1493 2.8208 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0777 1.8935 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7071 2.2378 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8409 4.1810 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6978 5.3694 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2618 2.9964 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9549 2.8978 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4271 1.7023 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7108 -0.1713 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8991 0.1483 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5641 -0.5353 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3230 1.7106 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2977 1.1001 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5880 -0.4962 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1132 0.4789 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3138 2.4587 3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7150 1.0761 4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 2.0070 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8402 3.1002 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4550 0.6791 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0349 -0.4015 4.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9569 -0.1925 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4227 -0.9418 -2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3639 -1.6333 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1257 -0.2091 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -0.2900 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2669 -1.0767 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1873 -2.0836 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 -2.1806 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 -2.5809 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 -1.5894 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 -0.4717 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 0.1256 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -1.4754 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 -2.3208 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -2.9034 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 -2.8109 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 -1.3840 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6728 -1.5506 3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -2.9480 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4559 -2.1810 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4244 0.5066 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 -0.6388 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5581 -1.5503 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1366 -2.0653 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7131 1.0962 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5900 2.8099 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6376 4.5547 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4003 4.6474 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9460 4.9417 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2542 6.4689 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1832 4.7512 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8650 5.2628 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8899 3.9813 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2953 4.3832 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2759 6.2185 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9619 7.3975 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9211 6.2583 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4651 8.2891 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9953 6.9742 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5639 4.8842 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5167 2.1718 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7768 -0.9787 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6984 -9.1946 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4354 -9.2131 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9489 -7.8783 -0.5686 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
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
36 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
32 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
57 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
12 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
83 94 1 0
94 95 1 0
76 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
4100 1 0
100101 1 0
100102 1 0
102103 1 0
102104 1 0
104105 1 0
104 2 1 0
70 6 1 0
98 72 1 0
23 16 1 0
66 24 1 0
94 78 1 0
69 16 1 0
92 85 1 0
64 27 1 0
61 28 1 0
44 34 1 0
55 46 1 0
1106 1 0
1107 1 0
1108 1 0
2109 1 0
4110 1 0
6111 1 0
7112 1 0
8113 1 0
9114 1 0
10115 1 0
10116 1 0
10117 1 0
12118 1 0
17119 1 0
17120 1 0
18121 1 0
18122 1 0
20123 1 0
20124 1 0
20125 1 0
21126 1 0
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21128 1 0
22129 1 0
22130 1 0
23131 1 0
25132 1 0
26133 1 0
26134 1 0
27135 1 0
29136 1 0
29137 1 0
29138 1 0
30139 1 0
30140 1 0
31141 1 0
31142 1 0
32143 1 0
34144 1 0
36145 1 0
39146 1 0
40147 1 0
41148 1 0
42149 1 0
43150 1 0
44151 1 0
46152 1 0
48153 1 0
49154 1 0
49155 1 0
50156 1 0
51157 1 0
52158 1 0
53159 1 0
54160 1 0
55161 1 0
56162 1 0
58163 1 0
58164 1 0
58165 1 0
59166 1 0
61167 1 0
62168 1 0
62169 1 0
63170 1 0
63171 1 0
65172 1 0
65173 1 0
65174 1 0
67175 1 0
67176 1 0
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68178 1 0
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69180 1 0
69181 1 0
70182 1 0
72183 1 0
74184 1 0
75185 1 0
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76188 1 0
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80190 1 0
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99209 1 0
100210 1 0
101211 1 0
102212 1 0
103213 1 0
104214 1 0
105215 1 0
M END
3D SDF for HMDB0037222 (Goyasaponin II)
Mrv0541 05061309382D
105116 0 0 0 0 999 V2000
8.1272 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 3.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 3.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 -2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 -1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -4.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 7.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 5.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 8.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 5.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2707 7.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8767 -3.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8767 -2.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 3.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2706 7.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -2.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 4.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 2.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 5.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 6.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 4.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -2.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 2.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -5.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 -2.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 9.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 6.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 -0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 -0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9851 8.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 -4.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 -2.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -1.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 4.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9851 6.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7890 1.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8239 -1.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 3.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5561 4.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 7.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 4.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 1.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -3.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 -1.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1272 3.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5562 5.8755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 -2.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 1.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
14 13 1 0 0 0 0
15 12 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
25 1 1 0 0 0 0
26 2 1 0 0 0 0
27 3 1 0 0 0 0
28 10 2 0 0 0 0
29 20 1 0 0 0 0
29 28 1 0 0 0 0
30 22 1 0 0 0 0
31 23 1 0 0 0 0
32 21 1 0 0 0 0
33 12 1 0 0 0 0
34 11 1 0 0 0 0
35 13 1 0 0 0 0
36 25 1 0 0 0 0
37 26 1 0 0 0 0
38 30 1 0 0 0 0
39 32 1 0 0 0 0
40 36 1 0 0 0 0
41 39 1 0 0 0 0
43 42 1 0 0 0 0
45 38 1 0 0 0 0
46 40 1 0 0 0 0
47 41 1 0 0 0 0
48 44 1 0 0 0 0
50 27 1 0 0 0 0
50 44 1 0 0 0 0
51 31 1 0 0 0 0
51 49 1 0 0 0 0
52 37 1 0 0 0 0
53 42 1 0 0 0 0
54 43 1 0 0 0 0
55 52 1 0 0 0 0
56 53 1 0 0 0 0
57 45 1 0 0 0 0
58 49 1 0 0 0 0
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60 48 1 0 0 0 0
61 47 1 0 0 0 0
62 54 1 0 0 0 0
63 55 1 0 0 0 0
65 4 1 0 0 0 0
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65 20 1 0 0 0 0
66 6 1 0 0 0 0
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66 33 1 0 0 0 0
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67 7 1 0 0 0 0
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67 35 1 0 0 0 0
68 8 1 0 0 0 0
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69 68 1 0 0 0 0
70 18 1 0 0 0 0
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70 29 1 0 0 0 0
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71 21 1 0 0 0 0
72 24 2 0 0 0 0
73 30 1 0 0 0 0
74 31 1 0 0 0 0
75 36 1 0 0 0 0
76 37 1 0 0 0 0
77 38 1 0 0 0 0
78 39 1 0 0 0 0
79 40 1 0 0 0 0
80 41 1 0 0 0 0
81 42 1 0 0 0 0
82 43 1 0 0 0 0
83 44 1 0 0 0 0
84 45 1 0 0 0 0
85 46 1 0 0 0 0
86 47 1 0 0 0 0
87 48 1 0 0 0 0
88 49 1 0 0 0 0
89 56 2 0 0 0 0
90 56 1 0 0 0 0
91 64 2 0 0 0 0
92 22 1 0 0 0 0
92 57 1 0 0 0 0
93 23 1 0 0 0 0
93 58 1 0 0 0 0
94 25 1 0 0 0 0
94 59 1 0 0 0 0
95 26 1 0 0 0 0
95 63 1 0 0 0 0
96 27 1 0 0 0 0
96 60 1 0 0 0 0
97 32 1 0 0 0 0
97 61 1 0 0 0 0
98 35 1 0 0 0 0
98 62 1 0 0 0 0
99 50 1 0 0 0 0
99 58 1 0 0 0 0
100 51 1 0 0 0 0
100 57 1 0 0 0 0
101 52 1 0 0 0 0
101 59 1 0 0 0 0
102 53 1 0 0 0 0
102 62 1 0 0 0 0
103 54 1 0 0 0 0
103 61 1 0 0 0 0
104 55 1 0 0 0 0
104 60 1 0 0 0 0
105 63 1 0 0 0 0
105 64 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037222
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C70H110O35/c1-25-36(75)40(79)46(85)59(94-25)101-52-37(76)26(2)95-63(55(52)104-60-48(87)44(83)50(27(3)96-60)99-58-49(88)51(31(74)23-93-58)100-57-45(84)38(77)30(73)22-92-57)105-64(91)70-18-16-65(4,5)20-29(70)28-10-11-34-66(6)14-13-35(67(7,24-72)33(66)12-15-69(34,9)68(28,8)17-19-70)98-62-54(43(82)42(81)53(102-62)56(89)90)103-61-47(86)41(80)39(78)32(21-71)97-61/h10,24-27,29-55,57-63,71,73-88H,11-23H2,1-9H3,(H,89,90)
> <INCHI_KEY>
IVYQSEVUVAENJB-UHFFFAOYSA-N
> <FORMULA>
C70H110O35
> <MOLECULAR_WEIGHT>
1511.6014
> <EXACT_MASS>
1510.68276529
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
154.66127565477439
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(8a-{[(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-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.29
> <JCHEM_LOGP>
-2.543497865333331
> <ALOGPS_LOGS>
-2.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.65742423183996
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.309936072537414
> <JCHEM_PKA_STRONGEST_BASIC>
-3.732277624735164
> <JCHEM_POLAR_SURFACE_AREA>
544.5700000000003
> <JCHEM_REFRACTIVITY>
344.63859999999966
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.31e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-{[(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-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037222 (Goyasaponin II)HMDB0037222
RDKit 3D
Goyasaponin II
215226 0 0 0 0 0 0 0 0999 V2000
-7.5127 -6.9526 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4560 -7.1717 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3429 -5.9917 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5624 -5.9520 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 -5.3274 -1.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 -4.0985 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8635 -4.2480 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 -4.8613 -3.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 -5.0776 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -5.1009 -1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -4.8141 -0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 -3.5894 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -2.6275 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -2.1600 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 -2.6785 2.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0847 -1.1832 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 -0.6915 3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 -0.0284 3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 0.9926 2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 2.2729 2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 1.2801 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 0.6479 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 0.0601 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1091 0.1952 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 1.4148 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 1.6589 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 0.7234 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 1.1116 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 1.5978 -2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3586 2.2446 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7903 2.5614 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7532 1.6109 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9546 1.7693 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0084 2.1643 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5323 3.3789 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4184 3.9057 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9707 5.1683 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8041 5.8457 -1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5765 5.6171 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5788 3.0154 -1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2253 3.5596 -2.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1030 1.6291 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1254 0.7334 -2.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1950 1.1985 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9337 1.4327 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0717 0.3040 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4065 -0.0905 1.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2131 0.9277 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6007 0.3269 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0867 -0.1877 0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7655 1.4900 3.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1525 0.5864 4.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2868 1.7425 3.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0382 2.8178 2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5413 0.5364 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9100 -0.6024 3.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2807 0.1965 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0590 -0.6740 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7698 -0.3030 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8466 -0.8038 0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 -0.0497 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 -1.2748 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 -1.7317 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 -0.6593 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -0.6665 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -0.9977 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -1.9456 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 -1.7703 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -1.8422 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 -3.0502 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -2.8477 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5242 -1.6115 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 -1.0488 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7472 -0.3444 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 -1.1743 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4302 0.3347 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5349 1.0199 0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4916 2.3819 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7686 2.8923 2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6092 4.2516 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8274 4.9581 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1058 6.2955 1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0062 4.2903 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1323 4.3437 0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2179 4.9587 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2853 4.0871 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9669 4.5573 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2167 6.0431 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4410 6.7618 -1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0374 6.5840 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1273 7.9779 0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7272 6.1535 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0474 5.7279 2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6616 2.8350 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4192 2.5712 -1.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7246 -0.6140 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6010 0.1051 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8373 -1.8080 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4464 -2.9834 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3765 -7.3096 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 -8.0664 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7236 -8.0291 -1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 -9.1531 -2.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -8.2977 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3453 -8.5599 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5822 -7.8954 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1702 -6.1680 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4783 -6.6545 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5168 -7.4746 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1419 -5.3476 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9268 -3.7433 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -3.2514 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 -4.2618 -4.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 -6.1344 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -4.1536 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 -5.4571 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 -5.8770 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 -3.7733 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 -1.5749 3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 0.0333 3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 0.5358 4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -0.7473 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 2.8909 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9537 2.8257 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5617 2.0642 3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 2.3696 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 0.9319 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 0.8071 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 0.0411 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 1.6127 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 0.8448 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 2.2535 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 2.6987 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 1.4919 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 0.8074 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 2.1652 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4971 0.8927 -3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9528 2.4057 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 3.1767 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 2.0135 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 3.5367 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1493 2.8208 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0777 1.8935 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7071 2.2378 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8409 4.1810 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6978 5.3694 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2618 2.9964 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9549 2.8978 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4271 1.7023 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7108 -0.1713 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8991 0.1483 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5641 -0.5353 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3230 1.7106 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2977 1.1001 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5880 -0.4962 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1132 0.4789 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3138 2.4587 3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7150 1.0761 4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 2.0070 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8402 3.1002 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4550 0.6791 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0349 -0.4015 4.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9569 -0.1925 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4227 -0.9418 -2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3639 -1.6333 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1257 -0.2091 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -0.2900 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2669 -1.0767 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1873 -2.0836 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 -2.1806 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 -2.5809 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 -1.5894 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 -0.4717 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 0.1256 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -1.4754 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 -2.3208 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -2.9034 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 -2.8109 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 -1.3840 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6728 -1.5506 3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -2.9480 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4559 -2.1810 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 -0.9700 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 0.5066 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 -0.6388 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5581 -1.5503 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1366 -2.0653 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7131 1.0962 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5900 2.8099 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6376 4.5547 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4003 4.6474 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9460 4.9417 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2542 6.4689 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1832 4.7512 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8650 5.2628 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8899 3.9813 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2953 4.3832 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2759 6.2185 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9619 7.3975 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9211 6.2583 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4651 8.2891 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.5639 4.8842 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5167 2.1718 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2207 2.2010 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7768 -0.9787 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 0.2596 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5647 -2.0150 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2291 -3.1505 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 -7.3391 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 -9.0229 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4661 -7.2793 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6984 -9.1946 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4354 -9.2131 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9489 -7.8783 -0.5686 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
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
36 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
32 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
57 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
12 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
83 94 1 0
94 95 1 0
76 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
4100 1 0
100101 1 0
100102 1 0
102103 1 0
102104 1 0
104105 1 0
104 2 1 0
70 6 1 0
98 72 1 0
23 16 1 0
66 24 1 0
94 78 1 0
69 16 1 0
92 85 1 0
64 27 1 0
61 28 1 0
44 34 1 0
55 46 1 0
1106 1 0
1107 1 0
1108 1 0
2109 1 0
4110 1 0
6111 1 0
7112 1 0
8113 1 0
9114 1 0
10115 1 0
10116 1 0
10117 1 0
12118 1 0
17119 1 0
17120 1 0
18121 1 0
18122 1 0
20123 1 0
20124 1 0
20125 1 0
21126 1 0
21127 1 0
21128 1 0
22129 1 0
22130 1 0
23131 1 0
25132 1 0
26133 1 0
26134 1 0
27135 1 0
29136 1 0
29137 1 0
29138 1 0
30139 1 0
30140 1 0
31141 1 0
31142 1 0
32143 1 0
34144 1 0
36145 1 0
39146 1 0
40147 1 0
41148 1 0
42149 1 0
43150 1 0
44151 1 0
46152 1 0
48153 1 0
49154 1 0
49155 1 0
50156 1 0
51157 1 0
52158 1 0
53159 1 0
54160 1 0
55161 1 0
56162 1 0
58163 1 0
58164 1 0
58165 1 0
59166 1 0
61167 1 0
62168 1 0
62169 1 0
63170 1 0
63171 1 0
65172 1 0
65173 1 0
65174 1 0
67175 1 0
67176 1 0
67177 1 0
68178 1 0
68179 1 0
69180 1 0
69181 1 0
70182 1 0
72183 1 0
74184 1 0
75185 1 0
75186 1 0
75187 1 0
76188 1 0
78189 1 0
80190 1 0
80191 1 0
81192 1 0
82193 1 0
83194 1 0
85195 1 0
87196 1 0
87197 1 0
88198 1 0
89199 1 0
90200 1 0
91201 1 0
92202 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
102212 1 0
103213 1 0
104214 1 0
105215 1 0
M END
PDB for HMDB0037222 (Goyasaponin II)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 15.171 -2.892 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.836 -2.892 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.171 3.268 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.511 5.987 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.491 5.987 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.167 0.958 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.511 -4.072 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.834 -1.352 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.494 0.757 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.500 2.498 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.833 1.728 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.833 -2.892 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.834 -0.582 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.501 0.188 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.500 -2.122 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.835 4.038 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 3.168 -0.582 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.835 2.498 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.501 0.188 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.168 4.038 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.503 -9.052 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 16.505 14.818 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.837 10.198 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.491 -4.072 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.171 -1.352 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.836 -1.352 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.837 4.038 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.834 1.728 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.168 2.498 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.838 15.588 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 15.171 10.968 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.503 -7.512 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.167 -2.122 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.833 0.188 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.834 -2.122 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 16.505 -0.582 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.170 -0.582 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 19.172 14.818 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -12.837 -6.742 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.505 0.958 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.837 -5.202 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.169 -0.582 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.169 -2.122 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.503 6.348 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 19.172 13.278 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 15.171 1.728 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.503 -4.432 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 11.170 5.578 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 16.505 8.658 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.837 5.578 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 16.505 10.198 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.170 0.958 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.835 0.188 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.835 -2.892 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.836 1.728 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.835 1.728 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 17.838 12.508 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 15.171 7.888 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 13.837 0.958 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 11.170 4.038 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.169 -5.202 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.502 -2.122 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.502 0.958 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 5.835 0.958 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.501 4.808 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.167 -0.582 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.501 -2.892 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 1.834 0.188 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.500 -0.582 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 4.501 1.728 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -10.169 -9.822 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -3.964 -5.519 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 17.838 17.128 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 15.171 12.508 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 17.838 -1.352 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 12.503 -1.352 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 20.506 15.588 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -14.170 -7.512 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 17.838 1.728 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -14.170 -4.432 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -11.503 0.188 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -11.503 -2.892 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 12.503 7.888 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 20.506 12.508 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 16.406 2.534 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -12.738 -3.406 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 9.836 6.348 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 17.838 7.888 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -10.169 2.498 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -7.502 2.498 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 5.835 -0.582 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 16.505 13.278 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 13.837 8.658 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 13.837 -0.582 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 8.502 -0.582 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 12.503 3.268 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -10.169 -6.742 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -6.168 -2.892 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 15.171 6.348 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 17.838 10.968 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 12.503 1.728 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -7.502 -0.582 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -8.835 -4.432 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 9.836 3.268 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 7.169 1.728 0.000 0.00 0.00 O+0 CONECT 1 25 CONECT 2 26 CONECT 3 27 CONECT 4 65 CONECT 5 65 CONECT 6 66 CONECT 7 67 CONECT 8 68 CONECT 9 69 CONECT 10 11 28 CONECT 11 10 34 CONECT 12 15 33 CONECT 13 14 35 CONECT 14 13 66 CONECT 15 12 69 CONECT 16 18 65 CONECT 17 19 68 CONECT 18 16 70 CONECT 19 17 70 CONECT 20 29 65 CONECT 21 32 71 CONECT 22 30 92 CONECT 23 31 93 CONECT 24 67 72 CONECT 25 1 36 94 CONECT 26 2 37 95 CONECT 27 3 50 96 CONECT 28 10 29 68 CONECT 29 20 28 70 CONECT 30 22 38 73 CONECT 31 23 51 74 CONECT 32 21 39 97 CONECT 33 12 66 67 CONECT 34 11 66 69 CONECT 35 13 67 98 CONECT 36 25 40 75 CONECT 37 26 52 76 CONECT 38 30 45 77 CONECT 39 32 41 78 CONECT 40 36 46 79 CONECT 41 39 47 80 CONECT 42 43 53 81 CONECT 43 42 54 82 CONECT 44 48 50 83 CONECT 45 38 57 84 CONECT 46 40 59 85 CONECT 47 41 61 86 CONECT 48 44 60 87 CONECT 49 51 58 88 CONECT 50 27 44 99 CONECT 51 31 49 100 CONECT 52 37 55 101 CONECT 53 42 56 102 CONECT 54 43 62 103 CONECT 55 52 63 104 CONECT 56 53 89 90 CONECT 57 45 92 100 CONECT 58 49 93 99 CONECT 59 46 94 101 CONECT 60 48 96 104 CONECT 61 47 97 103 CONECT 62 54 98 102 CONECT 63 55 95 105 CONECT 64 70 91 105 CONECT 65 4 5 16 20 CONECT 66 6 14 33 34 CONECT 67 7 24 33 35 CONECT 68 8 17 28 69 CONECT 69 9 15 34 68 CONECT 70 18 19 29 64 CONECT 71 21 CONECT 72 24 CONECT 73 30 CONECT 74 31 CONECT 75 36 CONECT 76 37 CONECT 77 38 CONECT 78 39 CONECT 79 40 CONECT 80 41 CONECT 81 42 CONECT 82 43 CONECT 83 44 CONECT 84 45 CONECT 85 46 CONECT 86 47 CONECT 87 48 CONECT 88 49 CONECT 89 56 CONECT 90 56 CONECT 91 64 CONECT 92 22 57 CONECT 93 23 58 CONECT 94 25 59 CONECT 95 26 63 CONECT 96 27 60 CONECT 97 32 61 CONECT 98 35 62 CONECT 99 50 58 CONECT 100 51 57 CONECT 101 52 59 CONECT 102 53 62 CONECT 103 54 61 CONECT 104 55 60 CONECT 105 63 64 MASTER 0 0 0 0 0 0 0 0 105 0 232 0 END 3D PDB for HMDB0037222 (Goyasaponin II)COMPND HMDB0037222 HETATM 1 C1 UNL 1 -7.513 -6.953 1.520 1.00 0.00 C HETATM 2 C2 UNL 1 -6.456 -7.172 0.423 1.00 0.00 C HETATM 3 O1 UNL 1 -6.343 -5.992 -0.236 1.00 0.00 O HETATM 4 C3 UNL 1 -5.562 -5.952 -1.374 1.00 0.00 C HETATM 5 O2 UNL 1 -4.379 -5.327 -1.008 1.00 0.00 O HETATM 6 C4 UNL 1 -4.155 -4.099 -1.590 1.00 0.00 C HETATM 7 C5 UNL 1 -2.863 -4.248 -2.402 1.00 0.00 C HETATM 8 O3 UNL 1 -3.072 -4.861 -3.621 1.00 0.00 O HETATM 9 C6 UNL 1 -1.960 -5.078 -1.490 1.00 0.00 C HETATM 10 C7 UNL 1 -0.549 -5.101 -1.998 1.00 0.00 C HETATM 11 O4 UNL 1 -2.129 -4.814 -0.175 1.00 0.00 O HETATM 12 C8 UNL 1 -2.611 -3.589 0.217 1.00 0.00 C HETATM 13 O5 UNL 1 -1.569 -2.627 0.363 1.00 0.00 O HETATM 14 C9 UNL 1 -1.128 -2.160 1.560 1.00 0.00 C HETATM 15 O6 UNL 1 -1.741 -2.678 2.570 1.00 0.00 O HETATM 16 C10 UNL 1 -0.085 -1.183 1.878 1.00 0.00 C HETATM 17 C11 UNL 1 -0.545 -0.691 3.305 1.00 0.00 C HETATM 18 C12 UNL 1 -1.871 -0.028 3.089 1.00 0.00 C HETATM 19 C13 UNL 1 -1.984 0.993 2.034 1.00 0.00 C HETATM 20 C14 UNL 1 -1.338 2.273 2.552 1.00 0.00 C HETATM 21 C15 UNL 1 -3.436 1.280 1.752 1.00 0.00 C HETATM 22 C16 UNL 1 -1.312 0.648 0.720 1.00 0.00 C HETATM 23 C17 UNL 1 0.020 0.060 1.109 1.00 0.00 C HETATM 24 C18 UNL 1 1.109 0.195 0.125 1.00 0.00 C HETATM 25 C19 UNL 1 1.364 1.415 -0.321 1.00 0.00 C HETATM 26 C20 UNL 1 2.468 1.659 -1.323 1.00 0.00 C HETATM 27 C21 UNL 1 3.563 0.723 -0.854 1.00 0.00 C HETATM 28 C22 UNL 1 4.946 1.112 -1.214 1.00 0.00 C HETATM 29 C23 UNL 1 5.156 1.598 -2.592 1.00 0.00 C HETATM 30 C24 UNL 1 5.359 2.245 -0.273 1.00 0.00 C HETATM 31 C25 UNL 1 6.790 2.561 -0.234 1.00 0.00 C HETATM 32 C26 UNL 1 7.753 1.611 -0.853 1.00 0.00 C HETATM 33 O7 UNL 1 8.955 1.769 -0.087 1.00 0.00 O HETATM 34 C27 UNL 1 10.008 2.164 -0.854 1.00 0.00 C HETATM 35 O8 UNL 1 10.532 3.379 -0.383 1.00 0.00 O HETATM 36 C28 UNL 1 11.418 3.906 -1.312 1.00 0.00 C HETATM 37 C29 UNL 1 11.971 5.168 -0.762 1.00 0.00 C HETATM 38 O9 UNL 1 12.804 5.846 -1.427 1.00 0.00 O HETATM 39 O10 UNL 1 11.577 5.617 0.489 1.00 0.00 O HETATM 40 C30 UNL 1 12.579 3.015 -1.628 1.00 0.00 C HETATM 41 O11 UNL 1 13.225 3.560 -2.761 1.00 0.00 O HETATM 42 C31 UNL 1 12.103 1.629 -1.935 1.00 0.00 C HETATM 43 O12 UNL 1 13.125 0.733 -2.166 1.00 0.00 O HETATM 44 C32 UNL 1 11.195 1.198 -0.801 1.00 0.00 C HETATM 45 O13 UNL 1 11.934 1.433 0.385 1.00 0.00 O HETATM 46 C33 UNL 1 12.072 0.304 1.159 1.00 0.00 C HETATM 47 O14 UNL 1 13.406 -0.091 1.330 1.00 0.00 O HETATM 48 C34 UNL 1 14.213 0.928 1.775 1.00 0.00 C HETATM 49 C35 UNL 1 15.601 0.327 1.973 1.00 0.00 C HETATM 50 O15 UNL 1 16.087 -0.188 0.783 1.00 0.00 O HETATM 51 C36 UNL 1 13.765 1.490 3.098 1.00 0.00 C HETATM 52 O16 UNL 1 14.152 0.586 4.097 1.00 0.00 O HETATM 53 C37 UNL 1 12.287 1.742 3.118 1.00 0.00 C HETATM 54 O17 UNL 1 12.038 2.818 2.252 1.00 0.00 O HETATM 55 C38 UNL 1 11.541 0.536 2.579 1.00 0.00 C HETATM 56 O18 UNL 1 11.910 -0.602 3.309 1.00 0.00 O HETATM 57 C39 UNL 1 7.281 0.196 -0.783 1.00 0.00 C HETATM 58 C40 UNL 1 8.059 -0.674 -1.774 1.00 0.00 C HETATM 59 C41 UNL 1 7.770 -0.303 0.568 1.00 0.00 C HETATM 60 O19 UNL 1 8.847 -0.804 0.731 1.00 0.00 O HETATM 61 C42 UNL 1 5.835 -0.050 -0.836 1.00 0.00 C HETATM 62 C43 UNL 1 5.473 -1.275 -1.617 1.00 0.00 C HETATM 63 C44 UNL 1 4.113 -1.732 -1.044 1.00 0.00 C HETATM 64 C45 UNL 1 3.094 -0.659 -1.156 1.00 0.00 C HETATM 65 C46 UNL 1 2.669 -0.666 -2.647 1.00 0.00 C HETATM 66 C47 UNL 1 1.891 -0.998 -0.309 1.00 0.00 C HETATM 67 C48 UNL 1 1.063 -1.946 -1.191 1.00 0.00 C HETATM 68 C49 UNL 1 2.220 -1.770 0.952 1.00 0.00 C HETATM 69 C50 UNL 1 1.232 -1.842 2.013 1.00 0.00 C HETATM 70 C51 UNL 1 -3.774 -3.050 -0.521 1.00 0.00 C HETATM 71 O20 UNL 1 -4.929 -2.848 0.200 1.00 0.00 O HETATM 72 C52 UNL 1 -5.524 -1.612 0.057 1.00 0.00 C HETATM 73 O21 UNL 1 -5.630 -1.049 1.288 1.00 0.00 O HETATM 74 C53 UNL 1 -6.747 -0.344 1.590 1.00 0.00 C HETATM 75 C54 UNL 1 -7.686 -1.174 2.407 1.00 0.00 C HETATM 76 C55 UNL 1 -7.430 0.335 0.426 1.00 0.00 C HETATM 77 O22 UNL 1 -8.535 1.020 0.900 1.00 0.00 O HETATM 78 C56 UNL 1 -8.492 2.382 0.813 1.00 0.00 C HETATM 79 O23 UNL 1 -8.769 2.892 2.088 1.00 0.00 O HETATM 80 C57 UNL 1 -8.609 4.252 2.174 1.00 0.00 C HETATM 81 C58 UNL 1 -8.827 4.958 0.858 1.00 0.00 C HETATM 82 O24 UNL 1 -9.106 6.295 1.148 1.00 0.00 O HETATM 83 C59 UNL 1 -10.006 4.290 0.173 1.00 0.00 C HETATM 84 O25 UNL 1 -11.132 4.344 0.969 1.00 0.00 O HETATM 85 C60 UNL 1 -12.218 4.959 0.353 1.00 0.00 C HETATM 86 O26 UNL 1 -13.285 4.087 0.145 1.00 0.00 O HETATM 87 C61 UNL 1 -13.967 4.557 -0.991 1.00 0.00 C HETATM 88 C62 UNL 1 -14.217 6.043 -0.911 1.00 0.00 C HETATM 89 O27 UNL 1 -13.441 6.762 -1.832 1.00 0.00 O HETATM 90 C63 UNL 1 -14.037 6.584 0.485 1.00 0.00 C HETATM 91 O28 UNL 1 -14.127 7.978 0.413 1.00 0.00 O HETATM 92 C64 UNL 1 -12.727 6.153 1.104 1.00 0.00 C HETATM 93 O29 UNL 1 -13.047 5.728 2.415 1.00 0.00 O HETATM 94 C65 UNL 1 -9.662 2.835 -0.056 1.00 0.00 C HETATM 95 O30 UNL 1 -9.419 2.571 -1.390 1.00 0.00 O HETATM 96 C66 UNL 1 -7.725 -0.614 -0.675 1.00 0.00 C HETATM 97 O31 UNL 1 -7.601 0.105 -1.890 1.00 0.00 O HETATM 98 C67 UNL 1 -6.837 -1.808 -0.656 1.00 0.00 C HETATM 99 O32 UNL 1 -7.446 -2.983 -0.224 1.00 0.00 O HETATM 100 C68 UNL 1 -5.377 -7.310 -1.936 1.00 0.00 C HETATM 101 O33 UNL 1 -4.503 -8.066 -1.128 1.00 0.00 O HETATM 102 C69 UNL 1 -6.724 -8.029 -1.902 1.00 0.00 C HETATM 103 O34 UNL 1 -6.765 -9.153 -2.687 1.00 0.00 O HETATM 104 C70 UNL 1 -7.001 -8.298 -0.429 1.00 0.00 C HETATM 105 O35 UNL 1 -8.345 -8.560 -0.183 1.00 0.00 O HETATM 106 H1 UNL 1 -7.582 -7.895 2.088 1.00 0.00 H HETATM 107 H2 UNL 1 -7.170 -6.168 2.225 1.00 0.00 H HETATM 108 H3 UNL 1 -8.478 -6.655 1.065 1.00 0.00 H HETATM 109 H4 UNL 1 -5.517 -7.475 0.886 1.00 0.00 H HETATM 110 H5 UNL 1 -6.142 -5.348 -2.109 1.00 0.00 H HETATM 111 H6 UNL 1 -4.927 -3.743 -2.270 1.00 0.00 H HETATM 112 H7 UNL 1 -2.385 -3.251 -2.483 1.00 0.00 H HETATM 113 H8 UNL 1 -2.790 -4.262 -4.338 1.00 0.00 H HETATM 114 H9 UNL 1 -2.361 -6.134 -1.643 1.00 0.00 H HETATM 115 H10 UNL 1 -0.252 -4.154 -2.489 1.00 0.00 H HETATM 116 H11 UNL 1 0.116 -5.457 -1.214 1.00 0.00 H HETATM 117 H12 UNL 1 -0.503 -5.877 -2.817 1.00 0.00 H HETATM 118 H13 UNL 1 -2.969 -3.773 1.287 1.00 0.00 H HETATM 119 H14 UNL 1 -0.686 -1.575 3.928 1.00 0.00 H HETATM 120 H15 UNL 1 0.173 0.033 3.686 1.00 0.00 H HETATM 121 H16 UNL 1 -2.055 0.536 4.074 1.00 0.00 H HETATM 122 H17 UNL 1 -2.746 -0.747 3.107 1.00 0.00 H HETATM 123 H18 UNL 1 -2.155 2.891 3.017 1.00 0.00 H HETATM 124 H19 UNL 1 -0.954 2.826 1.697 1.00 0.00 H HETATM 125 H20 UNL 1 -0.562 2.064 3.303 1.00 0.00 H HETATM 126 H21 UNL 1 -3.645 2.370 1.828 1.00 0.00 H HETATM 127 H22 UNL 1 -3.750 0.932 0.739 1.00 0.00 H HETATM 128 H23 UNL 1 -4.065 0.807 2.564 1.00 0.00 H HETATM 129 H24 UNL 1 -1.911 0.041 0.056 1.00 0.00 H HETATM 130 H25 UNL 1 -1.107 1.613 0.215 1.00 0.00 H HETATM 131 H26 UNL 1 0.325 0.845 1.936 1.00 0.00 H HETATM 132 H27 UNL 1 0.798 2.254 0.015 1.00 0.00 H HETATM 133 H28 UNL 1 2.801 2.699 -1.174 1.00 0.00 H HETATM 134 H29 UNL 1 2.060 1.492 -2.298 1.00 0.00 H HETATM 135 H30 UNL 1 3.532 0.807 0.277 1.00 0.00 H HETATM 136 H31 UNL 1 4.293 2.165 -3.014 1.00 0.00 H HETATM 137 H32 UNL 1 5.497 0.893 -3.343 1.00 0.00 H HETATM 138 H33 UNL 1 5.953 2.406 -2.564 1.00 0.00 H HETATM 139 H34 UNL 1 4.774 3.177 -0.515 1.00 0.00 H HETATM 140 H35 UNL 1 5.035 2.013 0.776 1.00 0.00 H HETATM 141 H36 UNL 1 6.926 3.537 -0.800 1.00 0.00 H HETATM 142 H37 UNL 1 7.149 2.821 0.805 1.00 0.00 H HETATM 143 H38 UNL 1 8.078 1.894 -1.887 1.00 0.00 H HETATM 144 H39 UNL 1 9.707 2.238 -1.905 1.00 0.00 H HETATM 145 H40 UNL 1 10.841 4.181 -2.227 1.00 0.00 H HETATM 146 H41 UNL 1 10.698 5.369 0.922 1.00 0.00 H HETATM 147 H42 UNL 1 13.262 2.996 -0.752 1.00 0.00 H HETATM 148 H43 UNL 1 13.955 2.898 -2.959 1.00 0.00 H HETATM 149 H44 UNL 1 11.427 1.702 -2.836 1.00 0.00 H HETATM 150 H45 UNL 1 12.711 -0.171 -2.226 1.00 0.00 H HETATM 151 H46 UNL 1 10.899 0.148 -0.829 1.00 0.00 H HETATM 152 H47 UNL 1 11.564 -0.535 0.665 1.00 0.00 H HETATM 153 H48 UNL 1 14.323 1.711 0.988 1.00 0.00 H HETATM 154 H49 UNL 1 16.298 1.100 2.342 1.00 0.00 H HETATM 155 H50 UNL 1 15.588 -0.496 2.710 1.00 0.00 H HETATM 156 H51 UNL 1 16.113 0.479 0.057 1.00 0.00 H HETATM 157 H52 UNL 1 14.314 2.459 3.225 1.00 0.00 H HETATM 158 H53 UNL 1 14.715 1.076 4.775 1.00 0.00 H HETATM 159 H54 UNL 1 11.976 2.007 4.151 1.00 0.00 H HETATM 160 H55 UNL 1 12.840 3.100 1.762 1.00 0.00 H HETATM 161 H56 UNL 1 10.455 0.679 2.596 1.00 0.00 H HETATM 162 H57 UNL 1 12.035 -0.402 4.251 1.00 0.00 H HETATM 163 H58 UNL 1 8.957 -0.193 -2.168 1.00 0.00 H HETATM 164 H59 UNL 1 7.423 -0.942 -2.645 1.00 0.00 H HETATM 165 H60 UNL 1 8.364 -1.633 -1.313 1.00 0.00 H HETATM 166 H61 UNL 1 7.126 -0.209 1.438 1.00 0.00 H HETATM 167 H62 UNL 1 5.492 -0.290 0.229 1.00 0.00 H HETATM 168 H63 UNL 1 5.267 -1.077 -2.682 1.00 0.00 H HETATM 169 H64 UNL 1 6.187 -2.084 -1.443 1.00 0.00 H HETATM 170 H65 UNL 1 4.288 -2.181 -0.074 1.00 0.00 H HETATM 171 H66 UNL 1 3.813 -2.581 -1.728 1.00 0.00 H HETATM 172 H67 UNL 1 2.996 -1.589 -3.165 1.00 0.00 H HETATM 173 H68 UNL 1 1.591 -0.472 -2.727 1.00 0.00 H HETATM 174 H69 UNL 1 3.250 0.126 -3.213 1.00 0.00 H HETATM 175 H70 UNL 1 0.131 -1.475 -1.554 1.00 0.00 H HETATM 176 H71 UNL 1 1.595 -2.321 -2.068 1.00 0.00 H HETATM 177 H72 UNL 1 0.865 -2.903 -0.606 1.00 0.00 H HETATM 178 H73 UNL 1 2.515 -2.811 0.620 1.00 0.00 H HETATM 179 H74 UNL 1 3.185 -1.384 1.408 1.00 0.00 H HETATM 180 H75 UNL 1 1.673 -1.551 3.030 1.00 0.00 H HETATM 181 H76 UNL 1 1.007 -2.948 2.204 1.00 0.00 H HETATM 182 H77 UNL 1 -3.456 -2.181 -1.129 1.00 0.00 H HETATM 183 H78 UNL 1 -4.909 -0.970 -0.631 1.00 0.00 H HETATM 184 H79 UNL 1 -6.424 0.507 2.265 1.00 0.00 H HETATM 185 H80 UNL 1 -8.031 -0.639 3.342 1.00 0.00 H HETATM 186 H81 UNL 1 -8.558 -1.550 1.832 1.00 0.00 H HETATM 187 H82 UNL 1 -7.137 -2.065 2.772 1.00 0.00 H HETATM 188 H83 UNL 1 -6.713 1.096 0.056 1.00 0.00 H HETATM 189 H84 UNL 1 -7.590 2.810 0.375 1.00 0.00 H HETATM 190 H85 UNL 1 -7.638 4.555 2.654 1.00 0.00 H HETATM 191 H86 UNL 1 -9.400 4.647 2.873 1.00 0.00 H HETATM 192 H87 UNL 1 -7.946 4.942 0.203 1.00 0.00 H HETATM 193 H88 UNL 1 -9.254 6.469 2.102 1.00 0.00 H HETATM 194 H89 UNL 1 -10.183 4.751 -0.826 1.00 0.00 H HETATM 195 H90 UNL 1 -11.865 5.263 -0.660 1.00 0.00 H HETATM 196 H91 UNL 1 -14.890 3.981 -1.185 1.00 0.00 H HETATM 197 H92 UNL 1 -13.295 4.383 -1.865 1.00 0.00 H HETATM 198 H93 UNL 1 -15.276 6.218 -1.191 1.00 0.00 H HETATM 199 H94 UNL 1 -13.962 7.398 -2.367 1.00 0.00 H HETATM 200 H95 UNL 1 -14.921 6.258 1.080 1.00 0.00 H HETATM 201 H96 UNL 1 -14.465 8.289 -0.471 1.00 0.00 H HETATM 202 H97 UNL 1 -11.995 6.974 1.122 1.00 0.00 H HETATM 203 H98 UNL 1 -13.564 4.884 2.318 1.00 0.00 H HETATM 204 H99 UNL 1 -10.517 2.172 0.257 1.00 0.00 H HETATM 205 HA0 UNL 1 -10.221 2.201 -1.850 1.00 0.00 H HETATM 206 HA1 UNL 1 -8.777 -0.979 -0.686 1.00 0.00 H HETATM 207 HA2 UNL 1 -6.610 0.260 -1.969 1.00 0.00 H HETATM 208 HA3 UNL 1 -6.565 -2.015 -1.736 1.00 0.00 H HETATM 209 HA4 UNL 1 -8.229 -3.150 -0.811 1.00 0.00 H HETATM 210 HA5 UNL 1 -4.952 -7.339 -2.948 1.00 0.00 H HETATM 211 HA6 UNL 1 -4.656 -9.023 -1.388 1.00 0.00 H HETATM 212 HA7 UNL 1 -7.466 -7.279 -2.235 1.00 0.00 H HETATM 213 HA8 UNL 1 -7.698 -9.195 -3.061 1.00 0.00 H HETATM 214 HA9 UNL 1 -6.435 -9.213 -0.165 1.00 0.00 H HETATM 215 HB0 UNL 1 -8.949 -7.878 -0.569 1.00 0.00 H CONECT 1 2 106 107 108 CONECT 2 3 104 109 CONECT 3 4 CONECT 4 5 100 110 CONECT 5 6 CONECT 6 7 70 111 CONECT 7 8 9 112 CONECT 8 113 CONECT 9 10 11 114 CONECT 10 115 116 117 CONECT 11 12 CONECT 12 13 70 118 CONECT 13 14 CONECT 14 15 15 16 CONECT 16 17 23 69 CONECT 17 18 119 120 CONECT 18 19 121 122 CONECT 19 20 21 22 CONECT 20 123 124 125 CONECT 21 126 127 128 CONECT 22 23 129 130 CONECT 23 24 131 CONECT 24 25 25 66 CONECT 25 26 132 CONECT 26 27 133 134 CONECT 27 28 64 135 CONECT 28 29 30 61 CONECT 29 136 137 138 CONECT 30 31 139 140 CONECT 31 32 141 142 CONECT 32 33 57 143 CONECT 33 34 CONECT 34 35 44 144 CONECT 35 36 CONECT 36 37 40 145 CONECT 37 38 38 39 CONECT 39 146 CONECT 40 41 42 147 CONECT 41 148 CONECT 42 43 44 149 CONECT 43 150 CONECT 44 45 151 CONECT 45 46 CONECT 46 47 55 152 CONECT 47 48 CONECT 48 49 51 153 CONECT 49 50 154 155 CONECT 50 156 CONECT 51 52 53 157 CONECT 52 158 CONECT 53 54 55 159 CONECT 54 160 CONECT 55 56 161 CONECT 56 162 CONECT 57 58 59 61 CONECT 58 163 164 165 CONECT 59 60 60 166 CONECT 61 62 167 CONECT 62 63 168 169 CONECT 63 64 170 171 CONECT 64 65 66 CONECT 65 172 173 174 CONECT 66 67 68 CONECT 67 175 176 177 CONECT 68 69 178 179 CONECT 69 180 181 CONECT 70 71 182 CONECT 71 72 CONECT 72 73 98 183 CONECT 73 74 CONECT 74 75 76 184 CONECT 75 185 186 187 CONECT 76 77 96 188 CONECT 77 78 CONECT 78 79 94 189 CONECT 79 80 CONECT 80 81 190 191 CONECT 81 82 83 192 CONECT 82 193 CONECT 83 84 94 194 CONECT 84 85 CONECT 85 86 92 195 CONECT 86 87 CONECT 87 88 196 197 CONECT 88 89 90 198 CONECT 89 199 CONECT 90 91 92 200 CONECT 91 201 CONECT 92 93 202 CONECT 93 203 CONECT 94 95 204 CONECT 95 205 CONECT 96 97 98 206 CONECT 97 207 CONECT 98 99 208 CONECT 99 209 CONECT 100 101 102 210 CONECT 101 211 CONECT 102 103 104 212 CONECT 103 213 CONECT 104 105 214 CONECT 105 215 END SMILES for HMDB0037222 (Goyasaponin II)CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0037222 (Goyasaponin II)InChI=1S/C70H110O35/c1-25-36(75)40(79)46(85)59(94-25)101-52-37(76)26(2)95-63(55(52)104-60-48(87)44(83)50(27(3)96-60)99-58-49(88)51(31(74)23-93-58)100-57-45(84)38(77)30(73)22-92-57)105-64(91)70-18-16-65(4,5)20-29(70)28-10-11-34-66(6)14-13-35(67(7,24-72)33(66)12-15-69(34,9)68(28,8)17-19-70)98-62-54(43(82)42(81)53(102-62)56(89)90)103-61-47(86)41(80)39(78)32(21-71)97-61/h10,24-27,29-55,57-63,71,73-88H,11-23H2,1-9H3,(H,89,90) 3D Structure for HMDB0037222 (Goyasaponin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C70H110O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1511.6014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1510.68276529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-[(8a-{[(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-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-[(8a-{[(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-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 333333-23-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H110O35/c1-25-36(75)40(79)46(85)59(94-25)101-52-37(76)26(2)95-63(55(52)104-60-48(87)44(83)50(27(3)96-60)99-58-49(88)51(31(74)23-93-58)100-57-45(84)38(77)30(73)22-92-57)105-64(91)70-18-16-65(4,5)20-29(70)28-10-11-34-66(6)14-13-35(67(7,24-72)33(66)12-15-69(34,9)68(28,8)17-19-70)98-62-54(43(82)42(81)53(102-62)56(89)90)103-61-47(86)41(80)39(78)32(21-71)97-61/h10,24-27,29-55,57-63,71,73-88H,11-23H2,1-9H3,(H,89,90) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IVYQSEVUVAENJB-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB016229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00051731 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 85279625 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
