Showing metabocard for Saponins (HMDB0302216)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 16:03:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 16:03:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302216 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saponins, also known as aescin or opino, is a member of the class of compounds known as triterpene saponins. Triterpene saponins 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. Saponins is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Saponins can be found in a number of food items such as dandelion, soy bean, fenugreek, and carob, which makes saponins a potential biomarker for the consumption of these food products. Saponins are a class of chemical compounds found in particular abundance in various plant species. More specifically, they are amphipathic glycosides grouped phenomenologically by the soap-like foaming they produce when shaken in aqueous solutions, and structurally by having one or more hydrophilic glycoside moieties combined with a lipophilic triterpene derivative . | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302216 (Saponins)
Mrv1533007141517452D
102109 0 0 1 0 999 V2000
-0.7441 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2065 -1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8684 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8684 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4559 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6309 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6309 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3934 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9809 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9809 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1559 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7309 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7434 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1559 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5059 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0309 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2059 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5559 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0315 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4244 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1559 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7434 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 2.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 -3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
12 11 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
23 2 1 0 0 0 0
23 10 2 0 0 0 0
24 3 1 0 0 0 0
25 11 2 0 0 0 0
26 17 1 0 0 0 0
26 25 1 0 0 0 0
27 19 1 6 0 0 0
28 20 1 1 0 0 0
29 13 1 0 0 0 0
30 12 1 0 0 0 0
31 18 1 0 0 0 0
32 14 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 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 40 1 0 0 0 0
44 43 1 0 0 0 0
42 45 1 6 0 0 0
46 23 1 0 0 0 0
47 37 1 0 0 0 0
48 38 1 0 0 0 0
49 41 1 0 0 0 0
50 4 1 0 0 0 0
50 5 1 0 0 0 0
50 17 1 0 0 0 0
50 43 1 0 0 0 0
51 6 1 1 0 0 0
51 15 1 0 0 0 0
51 29 1 0 0 0 0
51 30 1 0 0 0 0
52 7 1 6 0 0 0
52 21 1 1 0 0 0
52 29 1 0 0 0 0
52 32 1 0 0 0 0
53 8 1 1 0 0 0
53 16 1 0 0 0 0
53 30 1 0 0 0 0
54 9 1 6 0 0 0
54 18 1 0 0 0 0
54 25 1 0 0 0 0
54 53 1 0 0 0 0
55 22 1 1 0 0 0
55 26 1 0 0 0 0
55 31 1 0 0 0 0
55 44 1 0 0 0 0
56 19 1 0 0 0 0
57 20 1 0 0 0 0
58 21 1 0 0 0 0
59 22 1 0 0 0 0
60 24 2 0 0 0 0
31 61 1 6 0 0 0
33 62 1 1 0 0 0
34 63 1 6 0 0 0
35 64 1 6 0 0 0
36 65 1 6 0 0 0
37 66 1 6 0 0 0
38 67 1 6 0 0 0
39 68 1 1 0 0 0
69 45 2 0 0 0 0
70 45 1 0 0 0 0
71 46 2 0 0 0 0
72 24 1 0 0 0 0
44 72 1 1 0 0 0
73 27 1 0 0 0 0
73 47 1 0 0 0 0
74 28 1 0 0 0 0
74 48 1 0 0 0 0
32 75 1 1 0 0 0
49 75 1 1 0 0 0
40 76 1 6 0 0 0
47 76 1 6 0 0 0
41 77 1 6 0 0 0
48 77 1 1 0 0 0
78 42 1 0 0 0 0
78 49 1 0 0 0 0
43 79 1 1 0 0 0
79 46 1 0 0 0 0
80 10 1 0 0 0 0
81 26 1 0 0 0 0
27 82 1 1 0 0 0
28 83 1 6 0 0 0
84 29 1 0 0 0 0
85 30 1 0 0 0 0
31 86 1 1 0 0 0
32 87 1 6 0 0 0
33 88 1 6 0 0 0
34 89 1 1 0 0 0
35 90 1 1 0 0 0
36 91 1 6 0 0 0
37 92 1 6 0 0 0
38 93 1 1 0 0 0
39 94 1 6 0 0 0
40 95 1 1 0 0 0
41 96 1 1 0 0 0
42 97 1 6 0 0 0
43 98 1 6 0 0 0
44 99 1 1 0 0 0
47100 1 1 0 0 0
48101 1 6 0 0 0
49102 1 6 0 0 0
M END
3D MOL for HMDB0302216 (Saponins)HMDB0302216
RDKit 3D
Saponins
165172 0 0 0 0 0 0 0 0999 V2000
12.0686 -2.4719 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0282 -1.6728 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6032 -0.6232 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6428 0.1404 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2370 -0.1632 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9345 0.8524 2.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2390 -0.8127 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8671 -0.3730 0.7814 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5111 -0.0093 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9440 1.3154 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9201 1.6857 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3224 3.1054 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4812 0.8054 -2.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0309 -0.0735 -0.9204 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7782 -1.2612 -1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4292 -1.1463 -3.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 -0.0799 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5903 -1.3958 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0691 -1.4593 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1687 -1.3087 2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5922 -2.8451 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 0.4017 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 0.2055 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 0.6292 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 0.9494 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 0.5465 0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4805 -0.6075 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 1.7011 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 1.2612 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1543 1.0271 0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0285 -0.0287 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 0.4001 0.6389 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7108 0.3534 1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6950 -0.4214 2.4087 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3631 -1.0276 3.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1824 -1.7798 4.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1610 -0.7519 4.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2497 -1.4959 1.5677 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5656 -1.2377 1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4253 -2.2534 1.6589 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1146 -2.7488 0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4826 -2.6597 0.6505 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0815 -3.0541 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6830 -4.3696 -0.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9739 -1.2646 0.9251 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3250 -1.3516 1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2233 -0.6521 2.0865 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4210 0.3677 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3165 -1.6772 2.7305 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0300 -2.6608 3.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 -1.6966 0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3265 -2.4235 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2551 -0.3126 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4882 0.3545 -0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9141 0.7445 -1.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8723 2.1028 -1.6051 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9794 2.8222 -1.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9850 3.3257 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1665 4.0387 0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2983 2.2256 -1.7021 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1279 3.1302 -2.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9955 1.1188 -2.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2007 0.5283 -3.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1882 0.1014 -1.9284 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9629 -0.9762 -2.7666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3273 0.8721 -1.0914 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2270 2.2132 -1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 -0.0244 -2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 -1.2756 -1.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 0.2482 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 0.4515 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 1.1468 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 0.5415 -0.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0585 -0.9323 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2779 1.1524 -0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1994 2.5997 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 1.1467 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5837 1.1450 -1.7101 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1157 2.3215 -1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4062 -3.0735 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5505 -1.8612 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6483 -3.2322 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0965 -1.9413 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3413 0.1197 3.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6563 -0.2485 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6406 1.2171 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8800 0.5320 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0751 -0.6595 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5415 3.5758 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2805 3.1298 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5419 3.6689 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 -1.3629 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1903 -2.2074 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1585 -0.5346 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9150 0.6774 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9836 -1.5651 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 -2.2453 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1605 -0.2524 3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 -1.7739 3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0250 -1.8844 3.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -3.5561 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2694 -3.2312 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0127 -2.9038 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6446 -0.2922 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 1.5257 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -0.2180 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 2.0845 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 -0.2956 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -1.4606 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -1.0094 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 2.6309 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 1.8663 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 0.4214 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 2.1122 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8441 1.9295 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3989 1.5177 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5527 0.2752 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 0.1675 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2231 -2.4790 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8327 -3.0648 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9485 -3.3545 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1882 -3.0094 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7173 -2.4108 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7578 -4.8744 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9393 -0.6304 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8707 -0.6511 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9152 -0.1913 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0515 0.9317 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6987 -1.1145 3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9133 -2.3561 3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -2.3128 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -2.9164 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 -0.3607 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1128 0.3585 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9042 3.7806 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9162 2.5497 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1562 4.0526 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9733 3.4670 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8314 1.7265 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5316 3.8426 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4466 1.5113 -3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4582 -0.0193 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8463 -0.1718 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0529 -1.3418 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 2.6481 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 2.9177 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 2.1833 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 -0.2103 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 0.5199 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 -1.7110 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 -0.8612 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 1.0526 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 -0.5134 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 2.2299 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 0.9010 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 -1.5168 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -1.1380 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -1.3075 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 2.7003 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 3.1802 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 3.0963 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 2.1106 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8343 0.3573 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0334 1.0269 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2243 3.0309 -1.8872 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
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
38 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
30 66 1 0
66 67 1 6
66 68 1 0
68 69 1 0
66 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 6
73 75 1 0
75 76 1 1
75 77 1 0
77 78 1 0
78 79 1 0
19 8 1 0
75 22 1 0
78 14 1 0
73 25 1 0
70 26 1 0
53 32 1 0
64 55 1 0
49 40 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
4 84 1 0
4 85 1 0
4 86 1 0
8 87 1 1
9 88 1 6
12 89 1 0
12 90 1 0
12 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
18 96 1 0
18 97 1 0
20 98 1 0
20 99 1 0
20100 1 0
21101 1 0
21102 1 0
21103 1 0
23104 1 0
24105 1 0
24106 1 0
25107 1 0
27108 1 0
27109 1 0
27110 1 0
28111 1 0
28112 1 0
29113 1 0
29114 1 0
30115 1 6
32116 1 6
34117 1 1
37118 1 0
38119 1 1
40120 1 1
42121 1 1
43122 1 0
43123 1 0
44124 1 0
45125 1 6
46126 1 0
47127 1 1
48128 1 0
49129 1 1
50130 1 0
51131 1 6
52132 1 0
53133 1 6
55134 1 6
57135 1 6
58136 1 0
58137 1 0
59138 1 0
60139 1 1
61140 1 0
62141 1 6
63142 1 0
64143 1 1
65144 1 0
67145 1 0
67146 1 0
67147 1 0
68148 1 0
68149 1 0
69150 1 0
70151 1 0
71152 1 0
71153 1 0
72154 1 0
72155 1 0
74156 1 0
74157 1 0
74158 1 0
76159 1 0
76160 1 0
76161 1 0
77162 1 0
77163 1 0
78164 1 6
79165 1 0
M END
3D SDF for HMDB0302216 (Saponins)
Mrv1533007141517452D
102109 0 0 1 0 999 V2000
-0.7441 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2065 -1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4559 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8684 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8684 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4559 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4559 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6309 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6309 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3934 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9809 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9809 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1559 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7309 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7434 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1559 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5059 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0309 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2059 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5559 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0315 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4244 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8684 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2184 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1559 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7434 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 2.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 -3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
12 11 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
23 2 1 0 0 0 0
23 10 2 0 0 0 0
24 3 1 0 0 0 0
25 11 2 0 0 0 0
26 17 1 0 0 0 0
26 25 1 0 0 0 0
27 19 1 6 0 0 0
28 20 1 1 0 0 0
29 13 1 0 0 0 0
30 12 1 0 0 0 0
31 18 1 0 0 0 0
32 14 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 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 40 1 0 0 0 0
44 43 1 0 0 0 0
42 45 1 6 0 0 0
46 23 1 0 0 0 0
47 37 1 0 0 0 0
48 38 1 0 0 0 0
49 41 1 0 0 0 0
50 4 1 0 0 0 0
50 5 1 0 0 0 0
50 17 1 0 0 0 0
50 43 1 0 0 0 0
51 6 1 1 0 0 0
51 15 1 0 0 0 0
51 29 1 0 0 0 0
51 30 1 0 0 0 0
52 7 1 6 0 0 0
52 21 1 1 0 0 0
52 29 1 0 0 0 0
52 32 1 0 0 0 0
53 8 1 1 0 0 0
53 16 1 0 0 0 0
53 30 1 0 0 0 0
54 9 1 6 0 0 0
54 18 1 0 0 0 0
54 25 1 0 0 0 0
54 53 1 0 0 0 0
55 22 1 1 0 0 0
55 26 1 0 0 0 0
55 31 1 0 0 0 0
55 44 1 0 0 0 0
56 19 1 0 0 0 0
57 20 1 0 0 0 0
58 21 1 0 0 0 0
59 22 1 0 0 0 0
60 24 2 0 0 0 0
31 61 1 6 0 0 0
33 62 1 1 0 0 0
34 63 1 6 0 0 0
35 64 1 6 0 0 0
36 65 1 6 0 0 0
37 66 1 6 0 0 0
38 67 1 6 0 0 0
39 68 1 1 0 0 0
69 45 2 0 0 0 0
70 45 1 0 0 0 0
71 46 2 0 0 0 0
72 24 1 0 0 0 0
44 72 1 1 0 0 0
73 27 1 0 0 0 0
73 47 1 0 0 0 0
74 28 1 0 0 0 0
74 48 1 0 0 0 0
32 75 1 1 0 0 0
49 75 1 1 0 0 0
40 76 1 6 0 0 0
47 76 1 6 0 0 0
41 77 1 6 0 0 0
48 77 1 1 0 0 0
78 42 1 0 0 0 0
78 49 1 0 0 0 0
43 79 1 1 0 0 0
79 46 1 0 0 0 0
80 10 1 0 0 0 0
81 26 1 0 0 0 0
27 82 1 1 0 0 0
28 83 1 6 0 0 0
84 29 1 0 0 0 0
85 30 1 0 0 0 0
31 86 1 1 0 0 0
32 87 1 6 0 0 0
33 88 1 6 0 0 0
34 89 1 1 0 0 0
35 90 1 1 0 0 0
36 91 1 6 0 0 0
37 92 1 6 0 0 0
38 93 1 1 0 0 0
39 94 1 6 0 0 0
40 95 1 1 0 0 0
41 96 1 1 0 0 0
42 97 1 6 0 0 0
43 98 1 6 0 0 0
44 99 1 1 0 0 0
47100 1 1 0 0 0
48101 1 6 0 0 0
49102 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0302216
> <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[C@]3(C)C(=CCC4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@]([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)(CO)C5([H])CC[C@@]34C)C2([H])CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1
> <INCHI_KEY>
AXNVHPCVMSNXNP-ZELRDNAQSA-N
> <FORMULA>
C55H86O24
> <MOLECULAR_WEIGHT>
1131.269
> <EXACT_MASS>
1130.550903649
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
118.36124782608405
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
-0.8771895139999987
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.904149483257452
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3492294373675966
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595753688
> <JCHEM_POLAR_SURFACE_AREA>
388.04000000000013
> <JCHEM_REFRACTIVITY>
269.78380000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302216 (Saponins)HMDB0302216
RDKit 3D
Saponins
165172 0 0 0 0 0 0 0 0999 V2000
12.0686 -2.4719 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0282 -1.6728 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6032 -0.6232 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6428 0.1404 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2370 -0.1632 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9345 0.8524 2.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2390 -0.8127 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8671 -0.3730 0.7814 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5111 -0.0093 -0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9440 1.3154 -0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9201 1.6857 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3224 3.1054 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4812 0.8054 -2.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0309 -0.0735 -0.9204 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7782 -1.2612 -1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4292 -1.1463 -3.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 -0.0799 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5903 -1.3958 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1631 1.1468 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 0.5415 -0.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0585 -0.9323 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2779 1.1524 -0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.1046 1.1467 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5837 1.1450 -1.7101 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.3413 0.1197 3.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.6406 1.2171 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8800 0.5320 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5415 3.5758 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2805 3.1298 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5419 3.6689 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9150 0.6774 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3500 -2.2453 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1605 -0.2524 3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 -1.7739 3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0250 -1.8844 3.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7154 -3.5561 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2694 -3.2312 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0127 -2.9038 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6446 -0.2922 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 1.5257 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -0.2180 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 2.0845 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 -0.2956 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -1.4606 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4949 1.8663 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0
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11 13 2 0
9 14 1 0
14 15 1 6
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14 17 1 0
17 18 1 0
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9 88 1 6
12 89 1 0
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15 92 1 0
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30115 1 6
32116 1 6
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40120 1 1
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77162 1 0
77163 1 0
78164 1 6
79165 1 0
M END
PDB for HMDB0302216 (Saponins)HEADER PROTEIN 14-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-JUL-15 0 HETATM 1 C UNK 0 -1.389 -3.231 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.159 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.151 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.784 -1.090 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.498 -2.080 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.931 -0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.744 3.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.621 3.437 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.690 3.635 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.159 -1.897 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.851 -0.564 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.391 -0.564 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.701 3.437 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.011 -0.564 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.471 -0.564 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.161 3.437 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.771 -0.564 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.081 3.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.652 -2.066 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 24.021 -1.897 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 15.458 2.630 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.001 3.437 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.389 -0.564 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.921 3.437 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.081 0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.541 0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 23.251 -3.231 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 23.251 -0.564 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.471 2.104 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.161 0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.541 3.437 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.781 0.770 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 24.021 -4.565 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 24.021 0.770 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 23.251 -5.898 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 23.251 2.104 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.711 -5.898 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.711 2.104 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.401 -1.897 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 18.631 -3.231 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.631 -0.564 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.091 -3.231 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.461 0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 3.231 2.104 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.321 -4.565 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.151 -0.564 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.941 -4.565 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 20.941 0.770 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.091 -0.564 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.231 -0.564 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 11.701 0.770 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.011 2.104 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.391 2.104 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 7.851 2.104 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.771 2.104 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 26.192 -2.066 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 25.561 -1.897 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 15.726 4.147 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 4.771 4.771 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 0.151 4.771 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 5.702 4.969 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 25.561 -4.565 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 25.561 0.770 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 24.021 -7.232 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 24.021 3.437 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 20.941 -7.232 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 20.941 3.437 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 20.941 -1.897 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 14.781 -4.565 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 17.091 -5.898 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 0.921 -1.897 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 2.461 3.437 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 21.711 -3.231 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 21.711 -0.564 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 16.321 0.770 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 19.401 -4.565 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 19.401 0.770 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 16.321 -1.897 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 0.921 0.770 0.000 0.00 0.00 O+0 HETATM 80 H UNK 0 -3.699 -1.897 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 6.311 2.104 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 22.481 -1.897 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 24.791 -0.564 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 13.241 0.770 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 8.621 0.770 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 6.685 4.468 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 15.551 2.104 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 24.791 -5.898 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 24.791 2.104 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 22.481 -7.232 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 22.481 0.770 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 22.481 -4.565 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 22.481 3.437 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 20.171 -3.231 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 17.861 -4.565 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 17.861 0.770 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 17.861 -1.897 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 1.691 2.104 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 4.001 0.770 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 20.171 -5.898 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 20.171 2.104 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 15.551 -0.564 0.000 0.00 0.00 H+0 CONECT 1 10 CONECT 2 23 CONECT 3 24 CONECT 4 50 CONECT 5 50 CONECT 6 51 CONECT 7 52 CONECT 8 53 CONECT 9 54 CONECT 10 1 23 80 CONECT 11 12 25 CONECT 12 11 30 CONECT 13 16 29 CONECT 14 15 32 CONECT 15 14 51 CONECT 16 13 53 CONECT 17 26 50 CONECT 18 31 54 CONECT 19 27 56 CONECT 20 28 57 CONECT 21 52 58 CONECT 22 55 59 CONECT 23 2 10 46 CONECT 24 3 60 72 CONECT 25 11 26 54 CONECT 26 17 25 55 81 CONECT 27 19 33 73 82 CONECT 28 20 34 74 83 CONECT 29 13 51 52 84 CONECT 30 12 51 53 85 CONECT 31 18 55 61 86 CONECT 32 14 52 75 87 CONECT 33 27 35 62 88 CONECT 34 28 36 63 89 CONECT 35 33 37 64 90 CONECT 36 34 38 65 91 CONECT 37 35 47 66 92 CONECT 38 36 48 67 93 CONECT 39 40 41 68 94 CONECT 40 39 42 76 95 CONECT 41 39 49 77 96 CONECT 42 40 45 78 97 CONECT 43 44 50 79 98 CONECT 44 43 55 72 99 CONECT 45 42 69 70 CONECT 46 23 71 79 CONECT 47 37 73 76 100 CONECT 48 38 74 77 101 CONECT 49 41 75 78 102 CONECT 50 4 5 17 43 CONECT 51 6 15 29 30 CONECT 52 7 21 29 32 CONECT 53 8 16 30 54 CONECT 54 9 18 25 53 CONECT 55 22 26 31 44 CONECT 56 19 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 24 CONECT 61 31 CONECT 62 33 CONECT 63 34 CONECT 64 35 CONECT 65 36 CONECT 66 37 CONECT 67 38 CONECT 68 39 CONECT 69 45 CONECT 70 45 CONECT 71 46 CONECT 72 24 44 CONECT 73 27 47 CONECT 74 28 48 CONECT 75 32 49 CONECT 76 40 47 CONECT 77 41 48 CONECT 78 42 49 CONECT 79 43 46 CONECT 80 10 CONECT 81 26 CONECT 82 27 CONECT 83 28 CONECT 84 29 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 36 CONECT 92 37 CONECT 93 38 CONECT 94 39 CONECT 95 40 CONECT 96 41 CONECT 97 42 CONECT 98 43 CONECT 99 44 CONECT 100 47 CONECT 101 48 CONECT 102 49 MASTER 0 0 0 0 0 0 0 0 102 0 218 0 END 3D PDB for HMDB0302216 (Saponins)COMPND HMDB0302216 HETATM 1 C1 UNL 1 12.069 -2.472 -0.117 1.00 0.00 C HETATM 2 C2 UNL 1 13.028 -1.673 0.655 1.00 0.00 C HETATM 3 C3 UNL 1 12.603 -0.623 1.332 1.00 0.00 C HETATM 4 C4 UNL 1 13.643 0.140 2.093 1.00 0.00 C HETATM 5 C5 UNL 1 11.237 -0.163 1.396 1.00 0.00 C HETATM 6 O1 UNL 1 10.934 0.852 2.068 1.00 0.00 O HETATM 7 O2 UNL 1 10.239 -0.813 0.734 1.00 0.00 O HETATM 8 C6 UNL 1 8.867 -0.373 0.781 1.00 0.00 C HETATM 9 C7 UNL 1 8.511 -0.009 -0.641 1.00 0.00 C HETATM 10 O3 UNL 1 8.944 1.315 -0.843 1.00 0.00 O HETATM 11 C8 UNL 1 9.920 1.686 -1.753 1.00 0.00 C HETATM 12 C9 UNL 1 10.322 3.105 -1.909 1.00 0.00 C HETATM 13 O4 UNL 1 10.481 0.805 -2.465 1.00 0.00 O HETATM 14 C10 UNL 1 7.031 -0.073 -0.920 1.00 0.00 C HETATM 15 C11 UNL 1 6.778 -1.261 -1.803 1.00 0.00 C HETATM 16 O5 UNL 1 7.429 -1.146 -3.014 1.00 0.00 O HETATM 17 C12 UNL 1 6.344 -0.080 0.399 1.00 0.00 C HETATM 18 C13 UNL 1 6.590 -1.396 1.056 1.00 0.00 C HETATM 19 C14 UNL 1 8.069 -1.459 1.374 1.00 0.00 C HETATM 20 C15 UNL 1 8.169 -1.309 2.901 1.00 0.00 C HETATM 21 C16 UNL 1 8.592 -2.845 1.079 1.00 0.00 C HETATM 22 C17 UNL 1 4.953 0.402 0.428 1.00 0.00 C HETATM 23 C18 UNL 1 4.224 0.206 1.509 1.00 0.00 C HETATM 24 C19 UNL 1 2.808 0.629 1.684 1.00 0.00 C HETATM 25 C20 UNL 1 2.108 0.949 0.389 1.00 0.00 C HETATM 26 C21 UNL 1 0.690 0.546 0.395 1.00 0.00 C HETATM 27 C22 UNL 1 0.480 -0.608 1.360 1.00 0.00 C HETATM 28 C23 UNL 1 -0.047 1.701 1.118 1.00 0.00 C HETATM 29 C24 UNL 1 -1.414 1.261 1.412 1.00 0.00 C HETATM 30 C25 UNL 1 -2.154 1.027 0.108 1.00 0.00 C HETATM 31 O6 UNL 1 -3.029 -0.029 0.434 1.00 0.00 O HETATM 32 C26 UNL 1 -4.342 0.400 0.639 1.00 0.00 C HETATM 33 O7 UNL 1 -4.711 0.353 1.945 1.00 0.00 O HETATM 34 C27 UNL 1 -5.695 -0.421 2.409 1.00 0.00 C HETATM 35 C28 UNL 1 -5.363 -1.028 3.761 1.00 0.00 C HETATM 36 O8 UNL 1 -6.182 -1.780 4.321 1.00 0.00 O HETATM 37 O9 UNL 1 -4.161 -0.752 4.374 1.00 0.00 O HETATM 38 C29 UNL 1 -6.250 -1.496 1.568 1.00 0.00 C HETATM 39 O10 UNL 1 -7.566 -1.238 1.240 1.00 0.00 O HETATM 40 C30 UNL 1 -8.425 -2.253 1.659 1.00 0.00 C HETATM 41 O11 UNL 1 -9.115 -2.749 0.586 1.00 0.00 O HETATM 42 C31 UNL 1 -10.483 -2.660 0.651 1.00 0.00 C HETATM 43 C32 UNL 1 -11.082 -3.054 -0.706 1.00 0.00 C HETATM 44 O12 UNL 1 -10.683 -4.370 -0.967 1.00 0.00 O HETATM 45 C33 UNL 1 -10.974 -1.265 0.925 1.00 0.00 C HETATM 46 O13 UNL 1 -12.325 -1.352 1.290 1.00 0.00 O HETATM 47 C34 UNL 1 -10.223 -0.652 2.087 1.00 0.00 C HETATM 48 O14 UNL 1 -9.421 0.368 1.583 1.00 0.00 O HETATM 49 C35 UNL 1 -9.317 -1.677 2.730 1.00 0.00 C HETATM 50 O15 UNL 1 -10.030 -2.661 3.414 1.00 0.00 O HETATM 51 C36 UNL 1 -5.484 -1.697 0.268 1.00 0.00 C HETATM 52 O16 UNL 1 -4.327 -2.424 0.471 1.00 0.00 O HETATM 53 C37 UNL 1 -5.255 -0.313 -0.292 1.00 0.00 C HETATM 54 O17 UNL 1 -6.488 0.355 -0.241 1.00 0.00 O HETATM 55 C38 UNL 1 -6.914 0.745 -1.509 1.00 0.00 C HETATM 56 O18 UNL 1 -6.872 2.103 -1.605 1.00 0.00 O HETATM 57 C39 UNL 1 -7.979 2.822 -1.285 1.00 0.00 C HETATM 58 C40 UNL 1 -7.985 3.326 0.147 1.00 0.00 C HETATM 59 O19 UNL 1 -9.166 4.039 0.343 1.00 0.00 O HETATM 60 C41 UNL 1 -9.298 2.226 -1.702 1.00 0.00 C HETATM 61 O20 UNL 1 -10.128 3.130 -2.358 1.00 0.00 O HETATM 62 C42 UNL 1 -8.995 1.119 -2.722 1.00 0.00 C HETATM 63 O21 UNL 1 -10.201 0.528 -3.047 1.00 0.00 O HETATM 64 C43 UNL 1 -8.188 0.101 -1.928 1.00 0.00 C HETATM 65 O22 UNL 1 -7.963 -0.976 -2.767 1.00 0.00 O HETATM 66 C44 UNL 1 -1.327 0.872 -1.091 1.00 0.00 C HETATM 67 C45 UNL 1 -1.227 2.213 -1.813 1.00 0.00 C HETATM 68 C46 UNL 1 -2.092 -0.024 -2.074 1.00 0.00 C HETATM 69 O23 UNL 1 -2.340 -1.276 -1.531 1.00 0.00 O HETATM 70 C47 UNL 1 0.044 0.248 -0.910 1.00 0.00 C HETATM 71 C48 UNL 1 0.842 0.452 -2.143 1.00 0.00 C HETATM 72 C49 UNL 1 2.163 1.147 -1.995 1.00 0.00 C HETATM 73 C50 UNL 1 2.906 0.542 -0.822 1.00 0.00 C HETATM 74 C51 UNL 1 3.058 -0.932 -1.002 1.00 0.00 C HETATM 75 C52 UNL 1 4.278 1.152 -0.686 1.00 0.00 C HETATM 76 C53 UNL 1 4.199 2.600 -0.213 1.00 0.00 C HETATM 77 C54 UNL 1 5.105 1.147 -1.931 1.00 0.00 C HETATM 78 C55 UNL 1 6.584 1.145 -1.710 1.00 0.00 C HETATM 79 O24 UNL 1 7.116 2.322 -1.231 1.00 0.00 O HETATM 80 H1 UNL 1 11.406 -3.073 0.531 1.00 0.00 H HETATM 81 H2 UNL 1 11.551 -1.861 -0.874 1.00 0.00 H HETATM 82 H3 UNL 1 12.648 -3.232 -0.719 1.00 0.00 H HETATM 83 H4 UNL 1 14.097 -1.941 0.674 1.00 0.00 H HETATM 84 H5 UNL 1 13.341 0.120 3.163 1.00 0.00 H HETATM 85 H6 UNL 1 14.656 -0.249 1.949 1.00 0.00 H HETATM 86 H7 UNL 1 13.641 1.217 1.801 1.00 0.00 H HETATM 87 H8 UNL 1 8.880 0.532 1.422 1.00 0.00 H HETATM 88 H9 UNL 1 9.075 -0.660 -1.334 1.00 0.00 H HETATM 89 H10 UNL 1 10.541 3.576 -0.919 1.00 0.00 H HETATM 90 H11 UNL 1 11.280 3.130 -2.463 1.00 0.00 H HETATM 91 H12 UNL 1 9.542 3.669 -2.466 1.00 0.00 H HETATM 92 H13 UNL 1 5.697 -1.363 -2.013 1.00 0.00 H HETATM 93 H14 UNL 1 7.190 -2.207 -1.357 1.00 0.00 H HETATM 94 H15 UNL 1 8.158 -0.535 -2.978 1.00 0.00 H HETATM 95 H16 UNL 1 6.915 0.677 1.036 1.00 0.00 H HETATM 96 H17 UNL 1 5.984 -1.565 1.974 1.00 0.00 H HETATM 97 H18 UNL 1 6.350 -2.245 0.397 1.00 0.00 H HETATM 98 H19 UNL 1 8.160 -0.252 3.202 1.00 0.00 H HETATM 99 H20 UNL 1 7.253 -1.774 3.371 1.00 0.00 H HETATM 100 H21 UNL 1 9.025 -1.884 3.304 1.00 0.00 H HETATM 101 H22 UNL 1 7.715 -3.556 1.068 1.00 0.00 H HETATM 102 H23 UNL 1 9.269 -3.231 1.851 1.00 0.00 H HETATM 103 H24 UNL 1 9.013 -2.904 0.046 1.00 0.00 H HETATM 104 H25 UNL 1 4.645 -0.292 2.402 1.00 0.00 H HETATM 105 H26 UNL 1 2.826 1.526 2.371 1.00 0.00 H HETATM 106 H27 UNL 1 2.323 -0.218 2.225 1.00 0.00 H HETATM 107 H28 UNL 1 2.126 2.084 0.334 1.00 0.00 H HETATM 108 H29 UNL 1 0.343 -0.296 2.410 1.00 0.00 H HETATM 109 H30 UNL 1 1.134 -1.461 1.223 1.00 0.00 H HETATM 110 H31 UNL 1 -0.546 -1.009 1.072 1.00 0.00 H HETATM 111 H32 UNL 1 -0.022 2.631 0.565 1.00 0.00 H HETATM 112 H33 UNL 1 0.495 1.866 2.087 1.00 0.00 H HETATM 113 H34 UNL 1 -1.508 0.421 2.129 1.00 0.00 H HETATM 114 H35 UNL 1 -1.934 2.112 1.947 1.00 0.00 H HETATM 115 H36 UNL 1 -2.844 1.930 0.033 1.00 0.00 H HETATM 116 H37 UNL 1 -4.399 1.518 0.379 1.00 0.00 H HETATM 117 H38 UNL 1 -6.553 0.275 2.681 1.00 0.00 H HETATM 118 H39 UNL 1 -3.826 0.167 4.591 1.00 0.00 H HETATM 119 H40 UNL 1 -6.223 -2.479 2.115 1.00 0.00 H HETATM 120 H41 UNL 1 -7.833 -3.065 2.169 1.00 0.00 H HETATM 121 H42 UNL 1 -10.948 -3.354 1.381 1.00 0.00 H HETATM 122 H43 UNL 1 -12.188 -3.009 -0.668 1.00 0.00 H HETATM 123 H44 UNL 1 -10.717 -2.411 -1.517 1.00 0.00 H HETATM 124 H45 UNL 1 -10.758 -4.874 -0.104 1.00 0.00 H HETATM 125 H46 UNL 1 -10.939 -0.630 0.018 1.00 0.00 H HETATM 126 H47 UNL 1 -12.871 -0.651 0.871 1.00 0.00 H HETATM 127 H48 UNL 1 -10.915 -0.191 2.825 1.00 0.00 H HETATM 128 H49 UNL 1 -9.052 0.932 2.317 1.00 0.00 H HETATM 129 H50 UNL 1 -8.699 -1.115 3.467 1.00 0.00 H HETATM 130 H51 UNL 1 -10.913 -2.356 3.701 1.00 0.00 H HETATM 131 H52 UNL 1 -6.131 -2.313 -0.388 1.00 0.00 H HETATM 132 H53 UNL 1 -4.355 -2.916 1.322 1.00 0.00 H HETATM 133 H54 UNL 1 -4.887 -0.361 -1.342 1.00 0.00 H HETATM 134 H55 UNL 1 -6.113 0.358 -2.222 1.00 0.00 H HETATM 135 H56 UNL 1 -7.904 3.781 -1.898 1.00 0.00 H HETATM 136 H57 UNL 1 -7.916 2.550 0.903 1.00 0.00 H HETATM 137 H58 UNL 1 -7.156 4.053 0.275 1.00 0.00 H HETATM 138 H59 UNL 1 -9.973 3.467 0.232 1.00 0.00 H HETATM 139 H60 UNL 1 -9.831 1.726 -0.867 1.00 0.00 H HETATM 140 H61 UNL 1 -9.532 3.843 -2.745 1.00 0.00 H HETATM 141 H62 UNL 1 -8.447 1.511 -3.585 1.00 0.00 H HETATM 142 H63 UNL 1 -10.458 -0.019 -2.237 1.00 0.00 H HETATM 143 H64 UNL 1 -8.846 -0.172 -1.063 1.00 0.00 H HETATM 144 H65 UNL 1 -7.053 -1.342 -2.710 1.00 0.00 H HETATM 145 H66 UNL 1 -0.220 2.648 -1.792 1.00 0.00 H HETATM 146 H67 UNL 1 -1.880 2.918 -1.261 1.00 0.00 H HETATM 147 H68 UNL 1 -1.656 2.183 -2.838 1.00 0.00 H HETATM 148 H69 UNL 1 -1.498 -0.210 -2.990 1.00 0.00 H HETATM 149 H70 UNL 1 -2.992 0.520 -2.413 1.00 0.00 H HETATM 150 H71 UNL 1 -3.021 -1.711 -2.096 1.00 0.00 H HETATM 151 H72 UNL 1 -0.202 -0.861 -0.901 1.00 0.00 H HETATM 152 H73 UNL 1 0.295 1.053 -2.931 1.00 0.00 H HETATM 153 H74 UNL 1 1.055 -0.513 -2.701 1.00 0.00 H HETATM 154 H75 UNL 1 2.117 2.230 -1.948 1.00 0.00 H HETATM 155 H76 UNL 1 2.764 0.901 -2.903 1.00 0.00 H HETATM 156 H77 UNL 1 2.125 -1.517 -0.895 1.00 0.00 H HETATM 157 H78 UNL 1 3.353 -1.138 -2.082 1.00 0.00 H HETATM 158 H79 UNL 1 3.911 -1.308 -0.406 1.00 0.00 H HETATM 159 H80 UNL 1 4.207 2.700 0.886 1.00 0.00 H HETATM 160 H81 UNL 1 3.402 3.180 -0.721 1.00 0.00 H HETATM 161 H82 UNL 1 5.140 3.096 -0.545 1.00 0.00 H HETATM 162 H83 UNL 1 4.878 2.111 -2.479 1.00 0.00 H HETATM 163 H84 UNL 1 4.834 0.357 -2.659 1.00 0.00 H HETATM 164 H85 UNL 1 7.033 1.027 -2.743 1.00 0.00 H HETATM 165 H86 UNL 1 7.224 3.031 -1.887 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 3 83 CONECT 3 4 5 CONECT 4 84 85 86 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 19 87 CONECT 9 10 14 88 CONECT 10 11 CONECT 11 12 13 13 CONECT 12 89 90 91 CONECT 14 15 17 78 CONECT 15 16 92 93 CONECT 16 94 CONECT 17 18 22 95 CONECT 18 19 96 97 CONECT 19 20 21 CONECT 20 98 99 100 CONECT 21 101 102 103 CONECT 22 23 23 75 CONECT 23 24 104 CONECT 24 25 105 106 CONECT 25 26 73 107 CONECT 26 27 28 70 CONECT 27 108 109 110 CONECT 28 29 111 112 CONECT 29 30 113 114 CONECT 30 31 66 115 CONECT 31 32 CONECT 32 33 53 116 CONECT 33 34 CONECT 34 35 38 117 CONECT 35 36 36 37 CONECT 37 118 CONECT 38 39 51 119 CONECT 39 40 CONECT 40 41 49 120 CONECT 41 42 CONECT 42 43 45 121 CONECT 43 44 122 123 CONECT 44 124 CONECT 45 46 47 125 CONECT 46 126 CONECT 47 48 49 127 CONECT 48 128 CONECT 49 50 129 CONECT 50 130 CONECT 51 52 53 131 CONECT 52 132 CONECT 53 54 133 CONECT 54 55 CONECT 55 56 64 134 CONECT 56 57 CONECT 57 58 60 135 CONECT 58 59 136 137 CONECT 59 138 CONECT 60 61 62 139 CONECT 61 140 CONECT 62 63 64 141 CONECT 63 142 CONECT 64 65 143 CONECT 65 144 CONECT 66 67 68 70 CONECT 67 145 146 147 CONECT 68 69 148 149 CONECT 69 150 CONECT 70 71 151 CONECT 71 72 152 153 CONECT 72 73 154 155 CONECT 73 74 75 CONECT 74 156 157 158 CONECT 75 76 77 CONECT 76 159 160 161 CONECT 77 78 162 163 CONECT 78 79 164 CONECT 79 165 END SMILES for HMDB0302216 (Saponins)[H]\C(C)=C(/C)C(=O)O[C@@]1([H])[C@]([H])(OC(C)=O)[C@]2(CO)[C@]([H])(O)C[C@]3(C)C(=CCC4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@]([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)(CO)C5([H])CC[C@@]34C)C2([H])CC1(C)C INCHI for HMDB0302216 (Saponins)InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1 3D Structure for HMDB0302216 (Saponins) | 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| Synonyms |
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| Chemical Formula | C55H86O24 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1131.269 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1130.550903649 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,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[C@]3(C)C(=CCC4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@]([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)(CO)C5([H])CC[C@@]34C)C2([H])CC1(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AXNVHPCVMSNXNP-ZELRDNAQSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Cinnamic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydroxycinnamic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Coumaric acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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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 | FDB003695 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78433297 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 6540709 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
