Showing metabocard for Chakasaponin III (HMDB0302047)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 06:00:58 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 06:00:58 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302047 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chakasaponin III | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 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 very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302047 (Chakasaponin III)
Mrv1533007131513222D
113121 0 0 1 0 999 V2000
-2.6961 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5667 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 -2.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2164 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9164 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6289 0.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7414 2.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0289 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9664 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7289 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2039 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2164 -0.1105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1539 2.0329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4414 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2664 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3914 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6789 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2664 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6789 0.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4414 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7414 1.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2664 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0789 -2.2539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2539 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6039 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0164 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0289 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9789 0.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2664 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9164 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4414 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7914 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3164 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4914 -1.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8414 -1.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7914 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4539 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1539 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0289 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9789 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5039 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 -3.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3914 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5039 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0289 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1539 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8039 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8039 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 1 1 0 0 0 0
13 12 1 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
23 2 1 0 0 0 0
23 11 2 0 0 0 0
24 3 1 0 0 0 0
25 12 2 0 0 0 0
26 18 1 0 0 0 0
26 25 1 0 0 0 0
27 20 1 0 0 0 0
28 21 1 0 0 0 0
29 19 1 1 0 0 0
30 14 1 0 0 0 0
31 13 1 0 0 0 0
32 15 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 35 1 0 0 0 0
37 33 1 0 0 0 0
38 36 1 0 0 0 0
40 39 1 0 0 0 0
41 39 1 0 0 0 0
42 34 1 0 0 0 0
43 40 1 0 0 0 0
45 44 1 0 0 0 0
47 46 1 0 0 0 0
41 48 1 6 0 0 0
49 23 1 0 0 0 0
50 37 1 0 0 0 0
51 38 1 0 0 0 0
52 42 1 0 0 0 0
53 43 1 0 0 0 0
54 4 1 0 0 0 0
54 5 1 0 0 0 0
54 18 1 0 0 0 0
54 46 1 0 0 0 0
55 6 1 0 0 0 0
55 7 1 0 0 0 0
55 30 1 0 0 0 0
55 32 1 0 0 0 0
56 8 1 6 0 0 0
56 16 1 0 0 0 0
56 30 1 0 0 0 0
56 31 1 0 0 0 0
57 9 1 6 0 0 0
57 17 1 0 0 0 0
57 31 1 0 0 0 0
58 10 1 1 0 0 0
58 25 1 0 0 0 0
58 44 1 0 0 0 0
58 57 1 0 0 0 0
59 22 1 6 0 0 0
59 26 1 0 0 0 0
59 45 1 0 0 0 0
59 47 1 0 0 0 0
60 19 1 0 0 0 0
61 22 1 0 0 0 0
62 24 2 0 0 0 0
27 63 1 1 0 0 0
28 64 1 6 0 0 0
33 65 1 6 0 0 0
34 66 1 6 0 0 0
35 67 1 1 0 0 0
36 68 1 6 0 0 0
37 69 1 6 0 0 0
38 70 1 6 0 0 0
39 71 1 1 0 0 0
44 72 1 1 0 0 0
45 73 1 6 0 0 0
74 48 2 0 0 0 0
75 48 1 0 0 0 0
76 49 2 0 0 0 0
77 20 1 0 0 0 0
77 50 1 0 0 0 0
78 21 1 0 0 0 0
78 52 1 0 0 0 0
79 24 1 0 0 0 0
47 79 1 6 0 0 0
80 29 1 0 0 0 0
80 51 1 0 0 0 0
32 81 1 6 0 0 0
53 81 1 1 0 0 0
40 82 1 6 0 0 0
52 82 1 1 0 0 0
83 41 1 0 0 0 0
83 53 1 0 0 0 0
42 84 1 1 0 0 0
50 84 1 6 0 0 0
43 85 1 1 0 0 0
51 85 1 1 0 0 0
46 86 1 6 0 0 0
86 49 1 0 0 0 0
87 11 1 0 0 0 0
26 88 1 6 0 0 0
27 89 1 6 0 0 0
28 90 1 1 0 0 0
29 91 1 6 0 0 0
30 92 1 1 0 0 0
31 93 1 1 0 0 0
32 94 1 1 0 0 0
33 95 1 1 0 0 0
34 96 1 1 0 0 0
35 97 1 6 0 0 0
36 98 1 6 0 0 0
37 99 1 6 0 0 0
38100 1 1 0 0 0
39101 1 6 0 0 0
40102 1 1 0 0 0
41103 1 1 0 0 0
42104 1 6 0 0 0
43105 1 6 0 0 0
44106 1 6 0 0 0
45107 1 6 0 0 0
46108 1 1 0 0 0
47109 1 6 0 0 0
50110 1 1 0 0 0
51111 1 6 0 0 0
52112 1 1 0 0 0
53113 1 1 0 0 0
M END
3D MOL for HMDB0302047 (Chakasaponin III)HMDB0302047
RDKit 3D
Chakasaponin III
178186 0 0 0 0 0 0 0 0999 V2000
11.3157 -4.7387 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8674 -3.4516 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6864 -2.5212 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1280 -2.7789 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1899 -1.2906 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0015 -0.4144 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8449 -0.9621 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3847 0.2589 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6315 0.0394 -1.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7916 1.1220 -2.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4284 0.9589 -3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6243 2.0540 -4.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8737 -0.1752 -4.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1630 -0.2380 -1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9256 -1.7011 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 -1.8556 -3.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6458 -0.1121 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2043 1.0830 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6992 1.0689 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1743 2.5110 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0580 0.5198 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 -0.0556 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 -0.5675 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -0.6229 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 0.1496 0.3206 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9219 0.0427 0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3536 -1.3213 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 0.8079 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2034 2.0482 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 1.7652 0.7836 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3738 1.0265 1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 1.7271 2.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3391 1.9249 3.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 1.0497 4.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4028 -0.3273 4.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9568 -1.1287 5.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -0.8328 3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 1.0853 4.0058 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8593 2.3795 4.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 0.6763 2.6106 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8010 -0.7345 2.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0776 -1.1793 2.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4719 -2.0010 3.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 -3.0721 3.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7737 -3.5393 2.5518 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4231 -3.2684 2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 -3.0862 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9509 -2.5254 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1771 -2.0593 1.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4726 -2.6128 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2636 -2.1931 0.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3836 -1.5075 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5860 -2.0261 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6826 -2.2446 -1.4231 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9512 -1.0624 -2.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4280 -2.9175 -1.9448 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7118 -3.9510 -2.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6842 -3.4239 -0.7015 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6155 -4.2298 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 1.1730 1.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5054 2.1081 0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 1.6772 -0.5018 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0833 2.5317 -1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 3.4786 -1.9686 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9403 4.6090 -2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6873 5.5932 -3.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8822 4.1013 -1.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2439 4.9354 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7580 3.0729 -0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5837 3.2194 0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2395 1.7008 -0.7517 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5707 1.3239 -2.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1407 1.1370 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 -0.0049 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 2.2033 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 0.8153 -0.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6094 0.1754 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 0.3632 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 -0.1342 -1.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0785 -1.6254 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 0.5230 -1.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1800 2.0258 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 0.4338 -2.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4075 1.5060 -3.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 0.5931 -2.5227 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7917 1.9287 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1768 -4.6579 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6772 -5.5381 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4043 -4.9025 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8046 -3.2700 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4749 -3.6641 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7296 -1.9096 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4072 -2.8493 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3123 0.8154 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.0584 2.9659 -4.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3479 1.6551 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7311 2.2599 -4.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 -1.8635 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7680 -2.5069 -3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0190 -1.0098 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 1.9892 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7080 1.1206 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3399 2.8096 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 3.1131 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1155 2.6073 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1014 0.7016 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7625 -0.5557 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4111 1.0655 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2873 -0.9902 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 -1.6792 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -0.1704 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 1.2334 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -2.1082 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4870 1.1019 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5053 2.4509 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 2.8494 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4724 -4.8881 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 0.3200 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3224 0.6477 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3303 3.1048 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 4.2085 -3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 4.9886 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5460 4.7727 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6573 5.8320 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5286 1.5692 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3013 2.7717 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 1.8028 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -0.8825 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 0.7619 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -0.2483 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 1.3972 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -2.1259 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0475 -2.0596 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 -1.8582 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.4151 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 2.6297 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 2.2327 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -0.4720 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0064 1.7113 -4.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7403 0.2068 -3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8716 2.3064 -3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
9 14 1 0
14 15 1 6
15 16 1 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
17 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 1
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
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47 49 1 0
49 50 1 0
50 51 1 0
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52 53 1 0
53 54 1 0
54 55 1 0
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56 57 1 0
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60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
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67 68 1 0
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69 70 1 0
69 71 1 0
71 72 1 0
30 73 1 0
73 74 1 0
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76 77 1 0
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79 81 1 0
81 82 1 1
81 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
19 8 1 0
81 22 1 0
85 14 1 0
79 25 1 0
76 26 1 0
60 32 1 0
71 62 1 0
49 42 1 0
58 51 1 0
1 87 1 0
1 88 1 0
1 89 1 0
2 90 1 0
4 91 1 0
4 92 1 0
4 93 1 0
8 94 1 6
9 95 1 6
12 96 1 0
12 97 1 0
12 98 1 0
15 99 1 0
15100 1 0
16101 1 0
17102 1 1
18103 1 0
18104 1 0
20105 1 0
20106 1 0
20107 1 0
21108 1 0
21109 1 0
21110 1 0
23111 1 0
24112 1 0
24113 1 0
25114 1 1
27115 1 0
27116 1 0
27117 1 0
28118 1 0
28119 1 0
29120 1 0
29121 1 0
30122 1 6
32123 1 6
34124 1 1
37125 1 0
38126 1 1
39127 1 0
40128 1 6
42129 1 6
44130 1 0
44131 1 0
45132 1 6
46133 1 0
47134 1 6
48135 1 0
49136 1 6
51137 1 6
53138 1 0
53139 1 0
54140 1 1
55141 1 0
56142 1 6
57143 1 0
58144 1 1
59145 1 0
60146 1 6
62147 1 1
64148 1 6
65149 1 0
65150 1 0
66151 1 0
67152 1 6
68153 1 0
69154 1 1
70155 1 0
71156 1 1
72157 1 0
74158 1 0
74159 1 0
74160 1 0
75161 1 0
75162 1 0
75163 1 0
76164 1 6
77165 1 0
77166 1 0
78167 1 0
78168 1 0
80169 1 0
80170 1 0
80171 1 0
82172 1 0
82173 1 0
82174 1 0
83175 1 6
84176 1 0
85177 1 6
86178 1 0
M END
3D SDF for HMDB0302047 (Chakasaponin III)
Mrv1533007131513222D
113121 0 0 1 0 999 V2000
-2.6961 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5667 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 -2.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2164 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9164 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6289 0.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7414 2.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0289 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9664 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7289 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2039 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2164 -0.1105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1539 2.0329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4414 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2664 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3914 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6789 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2664 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6789 0.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4414 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7414 1.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2664 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0789 -2.2539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2539 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6039 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0164 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0289 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9789 0.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2664 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9164 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4414 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7914 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3164 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4914 -1.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8414 -1.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7914 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4539 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1539 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0289 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9789 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5039 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 -3.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3914 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5039 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0289 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1539 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8039 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8039 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 1 1 0 0 0 0
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31 13 1 0 0 0 0
32 15 1 0 0 0 0
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34 28 1 0 0 0 0
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36 35 1 0 0 0 0
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41 39 1 0 0 0 0
42 34 1 0 0 0 0
43 40 1 0 0 0 0
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47 46 1 0 0 0 0
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50 37 1 0 0 0 0
51 38 1 0 0 0 0
52 42 1 0 0 0 0
53 43 1 0 0 0 0
54 4 1 0 0 0 0
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54 46 1 0 0 0 0
55 6 1 0 0 0 0
55 7 1 0 0 0 0
55 30 1 0 0 0 0
55 32 1 0 0 0 0
56 8 1 6 0 0 0
56 16 1 0 0 0 0
56 30 1 0 0 0 0
56 31 1 0 0 0 0
57 9 1 6 0 0 0
57 17 1 0 0 0 0
57 31 1 0 0 0 0
58 10 1 1 0 0 0
58 25 1 0 0 0 0
58 44 1 0 0 0 0
58 57 1 0 0 0 0
59 22 1 6 0 0 0
59 26 1 0 0 0 0
59 45 1 0 0 0 0
59 47 1 0 0 0 0
60 19 1 0 0 0 0
61 22 1 0 0 0 0
62 24 2 0 0 0 0
27 63 1 1 0 0 0
28 64 1 6 0 0 0
33 65 1 6 0 0 0
34 66 1 6 0 0 0
35 67 1 1 0 0 0
36 68 1 6 0 0 0
37 69 1 6 0 0 0
38 70 1 6 0 0 0
39 71 1 1 0 0 0
44 72 1 1 0 0 0
45 73 1 6 0 0 0
74 48 2 0 0 0 0
75 48 1 0 0 0 0
76 49 2 0 0 0 0
77 20 1 0 0 0 0
77 50 1 0 0 0 0
78 21 1 0 0 0 0
78 52 1 0 0 0 0
79 24 1 0 0 0 0
47 79 1 6 0 0 0
80 29 1 0 0 0 0
80 51 1 0 0 0 0
32 81 1 6 0 0 0
53 81 1 1 0 0 0
40 82 1 6 0 0 0
52 82 1 1 0 0 0
83 41 1 0 0 0 0
83 53 1 0 0 0 0
42 84 1 1 0 0 0
50 84 1 6 0 0 0
43 85 1 1 0 0 0
51 85 1 1 0 0 0
46 86 1 6 0 0 0
86 49 1 0 0 0 0
87 11 1 0 0 0 0
26 88 1 6 0 0 0
27 89 1 6 0 0 0
28 90 1 1 0 0 0
29 91 1 6 0 0 0
30 92 1 1 0 0 0
31 93 1 1 0 0 0
32 94 1 1 0 0 0
33 95 1 1 0 0 0
34 96 1 1 0 0 0
35 97 1 6 0 0 0
36 98 1 6 0 0 0
37 99 1 6 0 0 0
38100 1 1 0 0 0
39101 1 6 0 0 0
40102 1 1 0 0 0
41103 1 1 0 0 0
42104 1 6 0 0 0
43105 1 6 0 0 0
44106 1 6 0 0 0
45107 1 6 0 0 0
46108 1 1 0 0 0
47109 1 6 0 0 0
50110 1 1 0 0 0
51111 1 6 0 0 0
52112 1 1 0 0 0
53113 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0302047
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(C)=C(\C)C(=O)O[C@@]1([H])[C@]([H])(OC(C)=O)[C@]2(CO)[C@]([H])(O)[C@]([H])(O)[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@]2([H])CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C59H92O27/c1-11-23(2)49(76)86-46-47(79-24(3)62)59(22-61)26(18-54(46,4)5)25-12-13-31-56(8)16-15-32(55(6,7)30(56)14-17-57(31,9)58(25,10)44(72)45(59)73)81-53-43(85-51-38(70)36(68)35(67)29(19-60)80-51)40(39(71)41(83-53)48(74)75)82-52-42(34(66)28(64)21-78-52)84-50-37(69)33(65)27(63)20-77-50/h11-12,26-47,50-53,60-61,63-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t26-,27+,28-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46-,47-,50-,51-,52-,53+,56-,57+,58-,59-/m0/s1
> <INCHI_KEY>
ALNMSNPPPNTJEF-BNYZBEEESA-N
> <FORMULA>
C59H92O27
> <MOLECULAR_WEIGHT>
1233.358
> <EXACT_MASS>
1232.582597702
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
126.46288010297647
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.85
> <JCHEM_LOGP>
-1.0255802659999982
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.9119426126771
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643312219327
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
426.7300000000002
> <JCHEM_REFRACTIVITY>
289.7048999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302047 (Chakasaponin III)HMDB0302047
RDKit 3D
Chakasaponin III
178186 0 0 0 0 0 0 0 0999 V2000
11.3157 -4.7387 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8674 -3.4516 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6864 -2.5212 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1280 -2.7789 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1899 -1.2906 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0015 -0.4144 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8449 -0.9621 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3847 0.2589 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6315 0.0394 -1.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7916 1.1220 -2.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4284 0.9589 -3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6243 2.0540 -4.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8737 -0.1752 -4.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1630 -0.2380 -1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9256 -1.7011 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 -1.8556 -3.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6458 -0.1121 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2043 1.0830 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6992 1.0689 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1743 2.5110 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0580 0.5198 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 -0.0556 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 -0.5675 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -0.6229 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 0.1496 0.3206 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9219 0.0427 0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3536 -1.3213 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 0.8079 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2034 2.0482 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 1.7652 0.7836 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3738 1.0265 1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 1.7271 2.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3391 1.9249 3.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 1.0497 4.2047 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4028 -0.3273 4.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9568 -1.1287 5.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -0.8328 3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 1.0853 4.0058 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8593 2.3795 4.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 0.6763 2.6106 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8010 -0.7345 2.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0776 -1.1793 2.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4719 -2.0010 3.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 -3.0721 3.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7737 -3.5393 2.5518 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4231 -3.2684 2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 -3.0862 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9509 -2.5254 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1771 -2.0593 1.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4726 -2.6128 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2636 -2.1931 0.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3836 -1.5075 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5860 -2.0261 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6826 -2.2446 -1.4231 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9512 -1.0624 -2.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4280 -2.9175 -1.9448 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7118 -3.9510 -2.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6842 -3.4239 -0.7015 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6155 -4.2298 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 1.1730 1.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5054 2.1081 0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 1.6772 -0.5018 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0833 2.5317 -1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 3.4786 -1.9686 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9403 4.6090 -2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6873 5.5932 -3.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8822 4.1013 -1.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2439 4.9354 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7580 3.0729 -0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5837 3.2194 0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2395 1.7008 -0.7517 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5707 1.3239 -2.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1407 1.1370 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 -0.0049 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 2.2033 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 0.8153 -0.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6094 0.1754 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 0.3632 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 -0.1342 -1.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0785 -1.6254 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 0.5230 -1.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1800 2.0258 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 0.4338 -2.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4075 1.5060 -3.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 0.5931 -2.5227 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7917 1.9287 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1768 -4.6579 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6772 -5.5381 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4043 -4.9025 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8046 -3.2700 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4749 -3.6641 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7296 -1.9096 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4072 -2.8493 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3123 0.8154 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1046 -0.8351 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0584 2.9659 -4.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3479 1.6551 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7311 2.2599 -4.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 -1.8635 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5024 -2.3463 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7680 -2.5069 -3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0190 -1.0098 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 1.9892 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7080 1.1206 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3399 2.8096 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 3.1131 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1155 2.6073 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1014 0.7016 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7625 -0.5557 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4111 1.0655 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2873 -0.9902 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 -1.6792 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -0.1704 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 1.2334 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -2.1082 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 -1.3109 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 -1.7270 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 1.1019 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 0.1816 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.4509 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 2.8494 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 2.7897 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 2.7639 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 1.4505 5.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -1.3971 3.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 0.3612 4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1672 2.8702 4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7703 1.0128 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8063 -0.3350 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3448 -3.8992 4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0467 -2.8363 4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8181 -4.6707 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 -3.6072 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3755 -3.9332 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -2.6439 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0985 -1.4095 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6980 -1.5026 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9200 -2.9213 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3616 -1.2394 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5306 -2.9331 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5358 -1.1492 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8125 -2.1383 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2848 -4.6101 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3719 -4.0457 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4724 -4.8881 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 0.3200 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3224 0.6477 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3303 3.1048 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 4.2085 -3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 4.9886 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4176 5.1929 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5460 4.7727 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6573 5.8320 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8320 3.1919 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3222 3.7313 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7308 0.9361 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5286 1.5692 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0216 0.4476 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7099 -0.6080 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3503 -0.6174 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 2.8607 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8524 1.8028 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -0.8825 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 0.7619 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -0.2483 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 1.3972 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -2.1259 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0475 -2.0596 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 -1.8582 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.4151 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 2.6297 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 2.2327 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -0.4720 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0064 1.7113 -4.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7403 0.2068 -3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8716 2.3064 -3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
9 14 1 0
14 15 1 6
15 16 1 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
17 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 1
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
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47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
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54 55 1 0
54 56 1 0
56 57 1 0
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58 59 1 0
40 60 1 0
60 61 1 0
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62 63 1 0
63 64 1 0
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60 32 1 0
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49 42 1 0
58 51 1 0
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51137 1 6
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84176 1 0
85177 1 6
86178 1 0
M END
PDB for HMDB0302047 (Chakasaponin III)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 -5.033 1.127 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.493 -1.540 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.183 -2.874 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.165 1.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.450 0.320 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 14.124 -3.400 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.410 -4.390 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.597 -0.206 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.287 -4.207 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.356 -4.405 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.493 1.127 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.517 -0.206 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.057 -0.206 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.367 -4.207 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.677 -0.206 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.137 -0.206 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.827 -4.207 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.437 -0.206 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.447 -4.207 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 26.537 2.461 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 20.377 5.128 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 -4.207 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.723 -0.206 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.413 -4.207 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.747 -1.540 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.207 -1.540 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 27.307 1.127 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 21.917 5.128 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.987 -4.207 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.137 -2.874 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.827 -1.540 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.447 -1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 26.537 -0.206 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 22.687 3.795 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 15.757 -5.541 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.297 -5.541 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.997 -0.206 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.067 -4.207 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.297 2.461 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 18.067 1.127 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 15.757 2.461 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 21.917 2.461 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.297 -0.206 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.747 -4.207 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.207 -4.207 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 1.127 -1.540 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.897 -2.874 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.987 3.795 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.183 -0.206 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 24.227 1.127 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 17.297 -2.874 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 20.377 2.461 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 15.757 -0.206 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.897 -0.206 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 12.677 -2.874 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.367 -1.540 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 8.057 -2.874 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.517 -2.874 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 3.437 -2.874 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 12.677 -5.541 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 3.437 -5.541 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -1.183 -5.541 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 28.847 1.127 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 22.687 6.462 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 27.307 -1.540 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 24.227 3.795 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 14.987 -6.875 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 18.067 -6.875 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 24.227 -1.540 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 19.607 -4.207 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 18.067 3.795 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 6.517 -5.541 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 4.368 -5.739 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 13.447 3.795 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 15.757 5.128 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -0.413 1.127 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 24.997 2.461 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 19.607 3.795 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 1.127 -4.207 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 15.757 -2.874 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 14.987 -1.540 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 19.607 1.127 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 14.987 1.127 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 22.687 1.127 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 18.067 -1.540 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -0.413 -1.540 0.000 0.00 0.00 O+0 HETATM 87 H UNK 0 -2.723 2.461 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 4.977 -2.874 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 28.077 -0.206 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 23.457 5.128 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 14.217 -5.541 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 11.907 -1.540 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 7.287 -1.540 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 14.217 -2.874 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 25.767 -1.540 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 23.457 2.461 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 16.527 -6.875 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 16.527 -4.207 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 25.767 1.127 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 18.837 -5.541 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 18.837 2.461 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 18.837 -0.206 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 14.217 2.461 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 21.147 1.127 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 16.527 -1.540 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 4.977 -5.541 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 4.207 -2.667 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 0.357 -2.874 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 2.667 -1.540 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 23.457 -0.206 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 18.837 -2.874 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 21.147 3.795 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 16.527 1.127 0.000 0.00 0.00 H+0 CONECT 1 11 CONECT 2 23 CONECT 3 24 CONECT 4 54 CONECT 5 54 CONECT 6 55 CONECT 7 55 CONECT 8 56 CONECT 9 57 CONECT 10 58 CONECT 11 1 23 87 CONECT 12 13 25 CONECT 13 12 31 CONECT 14 17 30 CONECT 15 16 32 CONECT 16 15 56 CONECT 17 14 57 CONECT 18 26 54 CONECT 19 29 60 CONECT 20 27 77 CONECT 21 28 78 CONECT 22 59 61 CONECT 23 2 11 49 CONECT 24 3 62 79 CONECT 25 12 26 58 CONECT 26 18 25 59 88 CONECT 27 20 33 63 89 CONECT 28 21 34 64 90 CONECT 29 19 35 80 91 CONECT 30 14 55 56 92 CONECT 31 13 56 57 93 CONECT 32 15 55 81 94 CONECT 33 27 37 65 95 CONECT 34 28 42 66 96 CONECT 35 29 36 67 97 CONECT 36 35 38 68 98 CONECT 37 33 50 69 99 CONECT 38 36 51 70 100 CONECT 39 40 41 71 101 CONECT 40 39 43 82 102 CONECT 41 39 48 83 103 CONECT 42 34 52 84 104 CONECT 43 40 53 85 105 CONECT 44 45 58 72 106 CONECT 45 44 59 73 107 CONECT 46 47 54 86 108 CONECT 47 46 59 79 109 CONECT 48 41 74 75 CONECT 49 23 76 86 CONECT 50 37 77 84 110 CONECT 51 38 80 85 111 CONECT 52 42 78 82 112 CONECT 53 43 81 83 113 CONECT 54 4 5 18 46 CONECT 55 6 7 30 32 CONECT 56 8 16 30 31 CONECT 57 9 17 31 58 CONECT 58 10 25 44 57 CONECT 59 22 26 45 47 CONECT 60 19 CONECT 61 22 CONECT 62 24 CONECT 63 27 CONECT 64 28 CONECT 65 33 CONECT 66 34 CONECT 67 35 CONECT 68 36 CONECT 69 37 CONECT 70 38 CONECT 71 39 CONECT 72 44 CONECT 73 45 CONECT 74 48 CONECT 75 48 CONECT 76 49 CONECT 77 20 50 CONECT 78 21 52 CONECT 79 24 47 CONECT 80 29 51 CONECT 81 32 53 CONECT 82 40 52 CONECT 83 41 53 CONECT 84 42 50 CONECT 85 43 51 CONECT 86 46 49 CONECT 87 11 CONECT 88 26 CONECT 89 27 CONECT 90 28 CONECT 91 29 CONECT 92 30 CONECT 93 31 CONECT 94 32 CONECT 95 33 CONECT 96 34 CONECT 97 35 CONECT 98 36 CONECT 99 37 CONECT 100 38 CONECT 101 39 CONECT 102 40 CONECT 103 41 CONECT 104 42 CONECT 105 43 CONECT 106 44 CONECT 107 45 CONECT 108 46 CONECT 109 47 CONECT 110 50 CONECT 111 51 CONECT 112 52 CONECT 113 53 MASTER 0 0 0 0 0 0 0 0 113 0 242 0 END 3D PDB for HMDB0302047 (Chakasaponin III)COMPND HMDB0302047 HETATM 1 C1 UNL 1 11.316 -4.739 1.896 1.00 0.00 C HETATM 2 C2 UNL 1 10.867 -3.452 1.309 1.00 0.00 C HETATM 3 C3 UNL 1 11.686 -2.521 0.854 1.00 0.00 C HETATM 4 C4 UNL 1 13.128 -2.779 0.936 1.00 0.00 C HETATM 5 C5 UNL 1 11.190 -1.291 0.295 1.00 0.00 C HETATM 6 O1 UNL 1 12.002 -0.414 -0.134 1.00 0.00 O HETATM 7 O2 UNL 1 9.845 -0.962 0.177 1.00 0.00 O HETATM 8 C6 UNL 1 9.385 0.259 -0.378 1.00 0.00 C HETATM 9 C7 UNL 1 8.632 0.039 -1.649 1.00 0.00 C HETATM 10 O3 UNL 1 8.792 1.122 -2.548 1.00 0.00 O HETATM 11 C8 UNL 1 9.428 0.959 -3.758 1.00 0.00 C HETATM 12 C9 UNL 1 9.624 2.054 -4.735 1.00 0.00 C HETATM 13 O4 UNL 1 9.874 -0.175 -4.064 1.00 0.00 O HETATM 14 C10 UNL 1 7.163 -0.238 -1.525 1.00 0.00 C HETATM 15 C11 UNL 1 6.926 -1.701 -1.952 1.00 0.00 C HETATM 16 O5 UNL 1 7.353 -1.856 -3.280 1.00 0.00 O HETATM 17 C12 UNL 1 6.646 -0.112 -0.150 1.00 0.00 C HETATM 18 C13 UNL 1 7.204 1.083 0.576 1.00 0.00 C HETATM 19 C14 UNL 1 8.699 1.069 0.666 1.00 0.00 C HETATM 20 C15 UNL 1 9.174 2.511 0.682 1.00 0.00 C HETATM 21 C16 UNL 1 9.058 0.520 2.037 1.00 0.00 C HETATM 22 C17 UNL 1 5.170 -0.056 -0.075 1.00 0.00 C HETATM 23 C18 UNL 1 4.646 -0.567 1.043 1.00 0.00 C HETATM 24 C19 UNL 1 3.191 -0.623 1.345 1.00 0.00 C HETATM 25 C20 UNL 1 2.395 0.150 0.321 1.00 0.00 C HETATM 26 C21 UNL 1 0.922 0.043 0.488 1.00 0.00 C HETATM 27 C22 UNL 1 0.354 -1.321 0.640 1.00 0.00 C HETATM 28 C23 UNL 1 0.581 0.808 1.776 1.00 0.00 C HETATM 29 C24 UNL 1 -0.203 2.048 1.513 1.00 0.00 C HETATM 30 C25 UNL 1 -1.508 1.765 0.784 1.00 0.00 C HETATM 31 O6 UNL 1 -2.374 1.026 1.569 1.00 0.00 O HETATM 32 C26 UNL 1 -3.496 1.727 2.002 1.00 0.00 C HETATM 33 O7 UNL 1 -3.339 1.925 3.351 1.00 0.00 O HETATM 34 C27 UNL 1 -3.916 1.050 4.205 1.00 0.00 C HETATM 35 C28 UNL 1 -3.403 -0.327 4.197 1.00 0.00 C HETATM 36 O8 UNL 1 -3.957 -1.129 5.017 1.00 0.00 O HETATM 37 O9 UNL 1 -2.401 -0.833 3.409 1.00 0.00 O HETATM 38 C29 UNL 1 -5.412 1.085 4.006 1.00 0.00 C HETATM 39 O10 UNL 1 -5.859 2.379 4.298 1.00 0.00 O HETATM 40 C30 UNL 1 -5.705 0.676 2.611 1.00 0.00 C HETATM 41 O11 UNL 1 -5.801 -0.734 2.582 1.00 0.00 O HETATM 42 C31 UNL 1 -7.078 -1.179 2.343 1.00 0.00 C HETATM 43 O12 UNL 1 -7.472 -2.001 3.388 1.00 0.00 O HETATM 44 C32 UNL 1 -6.671 -3.072 3.623 1.00 0.00 C HETATM 45 C33 UNL 1 -5.774 -3.539 2.552 1.00 0.00 C HETATM 46 O13 UNL 1 -4.423 -3.268 2.838 1.00 0.00 O HETATM 47 C34 UNL 1 -6.110 -3.086 1.167 1.00 0.00 C HETATM 48 O14 UNL 1 -4.951 -2.525 0.579 1.00 0.00 O HETATM 49 C35 UNL 1 -7.177 -2.059 1.086 1.00 0.00 C HETATM 50 O15 UNL 1 -8.473 -2.613 1.137 1.00 0.00 O HETATM 51 C36 UNL 1 -9.264 -2.193 0.070 1.00 0.00 C HETATM 52 O16 UNL 1 -10.384 -1.508 0.475 1.00 0.00 O HETATM 53 C37 UNL 1 -11.586 -2.026 0.067 1.00 0.00 C HETATM 54 C38 UNL 1 -11.683 -2.245 -1.423 1.00 0.00 C HETATM 55 O17 UNL 1 -11.951 -1.062 -2.113 1.00 0.00 O HETATM 56 C39 UNL 1 -10.428 -2.917 -1.945 1.00 0.00 C HETATM 57 O18 UNL 1 -10.712 -3.951 -2.822 1.00 0.00 O HETATM 58 C40 UNL 1 -9.684 -3.424 -0.702 1.00 0.00 C HETATM 59 O19 UNL 1 -8.615 -4.230 -1.062 1.00 0.00 O HETATM 60 C41 UNL 1 -4.780 1.173 1.555 1.00 0.00 C HETATM 61 O20 UNL 1 -5.505 2.108 0.775 1.00 0.00 O HETATM 62 C42 UNL 1 -5.754 1.677 -0.502 1.00 0.00 C HETATM 63 O21 UNL 1 -5.083 2.532 -1.375 1.00 0.00 O HETATM 64 C43 UNL 1 -5.883 3.479 -1.969 1.00 0.00 C HETATM 65 C44 UNL 1 -4.940 4.609 -2.410 1.00 0.00 C HETATM 66 O22 UNL 1 -5.687 5.593 -3.015 1.00 0.00 O HETATM 67 C45 UNL 1 -6.882 4.101 -1.048 1.00 0.00 C HETATM 68 O23 UNL 1 -6.244 4.935 -0.123 1.00 0.00 O HETATM 69 C46 UNL 1 -7.758 3.073 -0.402 1.00 0.00 C HETATM 70 O24 UNL 1 -7.584 3.219 0.992 1.00 0.00 O HETATM 71 C47 UNL 1 -7.239 1.701 -0.752 1.00 0.00 C HETATM 72 O25 UNL 1 -7.571 1.324 -2.057 1.00 0.00 O HETATM 73 C48 UNL 1 -1.141 1.137 -0.518 1.00 0.00 C HETATM 74 C49 UNL 1 -2.066 -0.005 -0.840 1.00 0.00 C HETATM 75 C50 UNL 1 -1.422 2.203 -1.596 1.00 0.00 C HETATM 76 C51 UNL 1 0.297 0.815 -0.650 1.00 0.00 C HETATM 77 C52 UNL 1 0.609 0.175 -1.972 1.00 0.00 C HETATM 78 C53 UNL 1 2.100 0.363 -2.180 1.00 0.00 C HETATM 79 C54 UNL 1 2.941 -0.134 -1.048 1.00 0.00 C HETATM 80 C55 UNL 1 3.079 -1.625 -1.262 1.00 0.00 C HETATM 81 C56 UNL 1 4.303 0.523 -1.120 1.00 0.00 C HETATM 82 C57 UNL 1 4.180 2.026 -0.819 1.00 0.00 C HETATM 83 C58 UNL 1 4.923 0.434 -2.496 1.00 0.00 C HETATM 84 O26 UNL 1 4.408 1.506 -3.266 1.00 0.00 O HETATM 85 C59 UNL 1 6.400 0.593 -2.523 1.00 0.00 C HETATM 86 O27 UNL 1 6.792 1.929 -2.526 1.00 0.00 O HETATM 87 H1 UNL 1 11.177 -4.658 3.001 1.00 0.00 H HETATM 88 H2 UNL 1 10.677 -5.538 1.512 1.00 0.00 H HETATM 89 H3 UNL 1 12.404 -4.903 1.721 1.00 0.00 H HETATM 90 H4 UNL 1 9.805 -3.270 1.253 1.00 0.00 H HETATM 91 H5 UNL 1 13.475 -3.664 0.400 1.00 0.00 H HETATM 92 H6 UNL 1 13.730 -1.910 0.552 1.00 0.00 H HETATM 93 H7 UNL 1 13.407 -2.849 2.019 1.00 0.00 H HETATM 94 H8 UNL 1 10.312 0.815 -0.662 1.00 0.00 H HETATM 95 H9 UNL 1 9.105 -0.835 -2.145 1.00 0.00 H HETATM 96 H10 UNL 1 9.058 2.966 -4.485 1.00 0.00 H HETATM 97 H11 UNL 1 9.348 1.655 -5.738 1.00 0.00 H HETATM 98 H12 UNL 1 10.731 2.260 -4.803 1.00 0.00 H HETATM 99 H13 UNL 1 5.845 -1.864 -1.938 1.00 0.00 H HETATM 100 H14 UNL 1 7.502 -2.346 -1.288 1.00 0.00 H HETATM 101 H15 UNL 1 6.768 -2.507 -3.773 1.00 0.00 H HETATM 102 H16 UNL 1 7.019 -1.010 0.428 1.00 0.00 H HETATM 103 H17 UNL 1 6.870 1.989 0.031 1.00 0.00 H HETATM 104 H18 UNL 1 6.708 1.121 1.566 1.00 0.00 H HETATM 105 H19 UNL 1 9.340 2.810 -0.357 1.00 0.00 H HETATM 106 H20 UNL 1 8.380 3.113 1.181 1.00 0.00 H HETATM 107 H21 UNL 1 10.116 2.607 1.273 1.00 0.00 H HETATM 108 H22 UNL 1 10.101 0.702 2.299 1.00 0.00 H HETATM 109 H23 UNL 1 8.762 -0.556 2.120 1.00 0.00 H HETATM 110 H24 UNL 1 8.411 1.065 2.784 1.00 0.00 H HETATM 111 H25 UNL 1 5.287 -0.990 1.825 1.00 0.00 H HETATM 112 H26 UNL 1 2.939 -1.679 1.432 1.00 0.00 H HETATM 113 H27 UNL 1 3.071 -0.170 2.352 1.00 0.00 H HETATM 114 H28 UNL 1 2.648 1.233 0.537 1.00 0.00 H HETATM 115 H29 UNL 1 1.014 -2.108 0.990 1.00 0.00 H HETATM 116 H30 UNL 1 -0.497 -1.311 1.388 1.00 0.00 H HETATM 117 H31 UNL 1 -0.147 -1.727 -0.283 1.00 0.00 H HETATM 118 H32 UNL 1 1.487 1.102 2.341 1.00 0.00 H HETATM 119 H33 UNL 1 -0.016 0.182 2.481 1.00 0.00 H HETATM 120 H34 UNL 1 -0.505 2.451 2.508 1.00 0.00 H HETATM 121 H35 UNL 1 0.322 2.849 0.997 1.00 0.00 H HETATM 122 H36 UNL 1 -1.978 2.790 0.678 1.00 0.00 H HETATM 123 H37 UNL 1 -3.387 2.764 1.555 1.00 0.00 H HETATM 124 H38 UNL 1 -3.753 1.450 5.242 1.00 0.00 H HETATM 125 H39 UNL 1 -1.680 -1.397 3.856 1.00 0.00 H HETATM 126 H40 UNL 1 -5.914 0.361 4.695 1.00 0.00 H HETATM 127 H41 UNL 1 -5.167 2.870 4.824 1.00 0.00 H HETATM 128 H42 UNL 1 -6.770 1.013 2.408 1.00 0.00 H HETATM 129 H43 UNL 1 -7.806 -0.335 2.235 1.00 0.00 H HETATM 130 H44 UNL 1 -7.345 -3.899 4.002 1.00 0.00 H HETATM 131 H45 UNL 1 -6.047 -2.836 4.535 1.00 0.00 H HETATM 132 H46 UNL 1 -5.818 -4.671 2.539 1.00 0.00 H HETATM 133 H47 UNL 1 -3.849 -3.607 2.106 1.00 0.00 H HETATM 134 H48 UNL 1 -6.376 -3.933 0.490 1.00 0.00 H HETATM 135 H49 UNL 1 -4.982 -2.644 -0.399 1.00 0.00 H HETATM 136 H50 UNL 1 -7.099 -1.410 0.183 1.00 0.00 H HETATM 137 H51 UNL 1 -8.698 -1.503 -0.608 1.00 0.00 H HETATM 138 H52 UNL 1 -11.920 -2.921 0.607 1.00 0.00 H HETATM 139 H53 UNL 1 -12.362 -1.239 0.304 1.00 0.00 H HETATM 140 H54 UNL 1 -12.531 -2.933 -1.606 1.00 0.00 H HETATM 141 H55 UNL 1 -11.536 -1.149 -3.025 1.00 0.00 H HETATM 142 H56 UNL 1 -9.812 -2.138 -2.404 1.00 0.00 H HETATM 143 H57 UNL 1 -11.285 -4.610 -2.320 1.00 0.00 H HETATM 144 H58 UNL 1 -10.372 -4.046 -0.094 1.00 0.00 H HETATM 145 H59 UNL 1 -8.472 -4.888 -0.361 1.00 0.00 H HETATM 146 H60 UNL 1 -4.597 0.320 0.860 1.00 0.00 H HETATM 147 H61 UNL 1 -5.322 0.648 -0.618 1.00 0.00 H HETATM 148 H62 UNL 1 -6.330 3.105 -2.910 1.00 0.00 H HETATM 149 H63 UNL 1 -4.185 4.208 -3.117 1.00 0.00 H HETATM 150 H64 UNL 1 -4.460 4.989 -1.470 1.00 0.00 H HETATM 151 H65 UNL 1 -6.418 5.193 -3.563 1.00 0.00 H HETATM 152 H66 UNL 1 -7.546 4.773 -1.643 1.00 0.00 H HETATM 153 H67 UNL 1 -6.657 5.832 -0.067 1.00 0.00 H HETATM 154 H68 UNL 1 -8.832 3.192 -0.669 1.00 0.00 H HETATM 155 H69 UNL 1 -8.322 3.731 1.395 1.00 0.00 H HETATM 156 H70 UNL 1 -7.731 0.936 -0.101 1.00 0.00 H HETATM 157 H71 UNL 1 -8.529 1.569 -2.176 1.00 0.00 H HETATM 158 H72 UNL 1 -3.022 0.448 -1.202 1.00 0.00 H HETATM 159 H73 UNL 1 -1.710 -0.608 -1.704 1.00 0.00 H HETATM 160 H74 UNL 1 -2.350 -0.617 0.039 1.00 0.00 H HETATM 161 H75 UNL 1 -0.537 2.861 -1.710 1.00 0.00 H HETATM 162 H76 UNL 1 -1.709 1.685 -2.534 1.00 0.00 H HETATM 163 H77 UNL 1 -2.301 2.772 -1.261 1.00 0.00 H HETATM 164 H78 UNL 1 0.852 1.803 -0.666 1.00 0.00 H HETATM 165 H79 UNL 1 0.386 -0.882 -2.054 1.00 0.00 H HETATM 166 H80 UNL 1 0.092 0.762 -2.758 1.00 0.00 H HETATM 167 H81 UNL 1 2.363 -0.248 -3.090 1.00 0.00 H HETATM 168 H82 UNL 1 2.234 1.397 -2.478 1.00 0.00 H HETATM 169 H83 UNL 1 3.809 -2.126 -0.636 1.00 0.00 H HETATM 170 H84 UNL 1 2.047 -2.060 -1.168 1.00 0.00 H HETATM 171 H85 UNL 1 3.359 -1.858 -2.323 1.00 0.00 H HETATM 172 H86 UNL 1 3.164 2.415 -1.025 1.00 0.00 H HETATM 173 H87 UNL 1 4.856 2.630 -1.458 1.00 0.00 H HETATM 174 H88 UNL 1 4.498 2.233 0.227 1.00 0.00 H HETATM 175 H89 UNL 1 4.652 -0.472 -3.046 1.00 0.00 H HETATM 176 H90 UNL 1 5.006 1.711 -4.025 1.00 0.00 H HETATM 177 H91 UNL 1 6.740 0.207 -3.532 1.00 0.00 H HETATM 178 H92 UNL 1 6.872 2.306 -3.435 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 3 90 CONECT 3 4 5 CONECT 4 91 92 93 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 19 94 CONECT 9 10 14 95 CONECT 10 11 CONECT 11 12 13 13 CONECT 12 96 97 98 CONECT 14 15 17 85 CONECT 15 16 99 100 CONECT 16 101 CONECT 17 18 22 102 CONECT 18 19 103 104 CONECT 19 20 21 CONECT 20 105 106 107 CONECT 21 108 109 110 CONECT 22 23 23 81 CONECT 23 24 111 CONECT 24 25 112 113 CONECT 25 26 79 114 CONECT 26 27 28 76 CONECT 27 115 116 117 CONECT 28 29 118 119 CONECT 29 30 120 121 CONECT 30 31 73 122 CONECT 31 32 CONECT 32 33 60 123 CONECT 33 34 CONECT 34 35 38 124 CONECT 35 36 36 37 CONECT 37 125 CONECT 38 39 40 126 CONECT 39 127 CONECT 40 41 60 128 CONECT 41 42 CONECT 42 43 49 129 CONECT 43 44 CONECT 44 45 130 131 CONECT 45 46 47 132 CONECT 46 133 CONECT 47 48 49 134 CONECT 48 135 CONECT 49 50 136 CONECT 50 51 CONECT 51 52 58 137 CONECT 52 53 CONECT 53 54 138 139 CONECT 54 55 56 140 CONECT 55 141 CONECT 56 57 58 142 CONECT 57 143 CONECT 58 59 144 CONECT 59 145 CONECT 60 61 146 CONECT 61 62 CONECT 62 63 71 147 CONECT 63 64 CONECT 64 65 67 148 CONECT 65 66 149 150 CONECT 66 151 CONECT 67 68 69 152 CONECT 68 153 CONECT 69 70 71 154 CONECT 70 155 CONECT 71 72 156 CONECT 72 157 CONECT 73 74 75 76 CONECT 74 158 159 160 CONECT 75 161 162 163 CONECT 76 77 164 CONECT 77 78 165 166 CONECT 78 79 167 168 CONECT 79 80 81 CONECT 80 169 170 171 CONECT 81 82 83 CONECT 82 172 173 174 CONECT 83 84 85 175 CONECT 84 176 CONECT 85 86 177 CONECT 86 178 END SMILES for HMDB0302047 (Chakasaponin III)[H]\C(C)=C(\C)C(=O)O[C@@]1([H])[C@]([H])(OC(C)=O)[C@]2(CO)[C@]([H])(O)[C@]([H])(O)[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@]2([H])CC1(C)C INCHI for HMDB0302047 (Chakasaponin III)InChI=1S/C59H92O27/c1-11-23(2)49(76)86-46-47(79-24(3)62)59(22-61)26(18-54(46,4)5)25-12-13-31-56(8)16-15-32(55(6,7)30(56)14-17-57(31,9)58(25,10)44(72)45(59)73)81-53-43(85-51-38(70)36(68)35(67)29(19-60)80-51)40(39(71)41(83-53)48(74)75)82-52-42(34(66)28(64)21-78-52)84-50-37(69)33(65)27(63)20-77-50/h11-12,26-47,50-53,60-61,63-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t26-,27+,28-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46-,47-,50-,51-,52-,53+,56-,57+,58-,59-/m0/s1 3D Structure for HMDB0302047 (Chakasaponin III) | 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| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H92O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1233.358 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1232.582597702 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(C)=C(\C)C(=O)O[C@@]1([H])[C@]([H])(OC(C)=O)[C@]2(CO)[C@]([H])(O)[C@]([H])(O)[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@]2([H])CC1(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H92O27/c1-11-23(2)49(76)86-46-47(79-24(3)62)59(22-61)26(18-54(46,4)5)25-12-13-31-56(8)16-15-32(55(6,7)30(56)14-17-57(31,9)58(25,10)44(72)45(59)73)81-53-43(85-51-38(70)36(68)35(67)29(19-60)80-51)40(39(71)41(83-53)48(74)75)82-52-42(34(66)28(64)21-78-52)84-50-37(69)33(65)27(63)20-77-50/h11-12,26-47,50-53,60-61,63-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t26-,27+,28-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46-,47-,50-,51-,52-,53+,56-,57+,58-,59-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ALNMSNPPPNTJEF-BNYZBEEESA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| 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 | FDB001792 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26616382 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 56675661 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
