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Showing metabocard for Floratheasaponin D (HMDB0302062)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 06:11:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 06:11:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302062 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Floratheasaponin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Floratheasaponin d 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. Floratheasaponin d is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Floratheasaponin d can be found in tea, which makes floratheasaponin d a potential biomarker for the consumption of this food product. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302062 (Floratheasaponin D)
Mrv0541 02241220552D
93101 0 0 0 0 999 V2000
11.3987 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6843 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6843 -10.6107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3987 -11.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1132 -10.6107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1132 -9.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8276 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -11.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5421 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5421 -9.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5421 -8.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -9.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2566 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9710 -8.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9710 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6855 -6.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9710 -7.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -8.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -7.3106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9698 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -10.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9698 -11.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -11.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1132 -8.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5421 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -11.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1426 -12.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8641 -12.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -12.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1132 -13.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6842 -13.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2553 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5408 -11.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2553 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5408 -11.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -7.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -10.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9710 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -7.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1144 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8289 -7.3107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1144 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -6.8981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8289 -8.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2578 -8.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2578 -7.3107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8289 -6.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5728 -5.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9723 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9723 -8.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2579 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8289 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6868 -7.3107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8584 -5.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1439 -3.9222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4294 -4.3347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4294 -5.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1439 -5.5723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8584 -4.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1439 -6.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7150 -5.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7150 -3.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1439 -3.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4294 -2.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6553 -4.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -6.8982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6868 -8.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1157 -8.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1157 -7.3107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.6868 -6.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -6.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8302 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8302 -8.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2354 -5.0419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.9498 -3.8044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.2354 -4.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9498 -5.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.6643 -5.0419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.6643 -4.2169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.9498 -6.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3788 -5.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3788 -3.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9498 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5209 -4.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
19 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 6 0 0 0
4 26 1 1 0 0 0
6 27 1 6 0 0 0
10 28 1 1 0 0 0
8 29 1 1 0 0 0
5 30 1 6 0 0 0
30 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
25 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
14 41 1 1 0 0 0
13 42 1 6 0 0 0
15 43 1 6 0 0 0
18 44 1 1 0 0 0
22 45 1 6 0 0 0
45 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
49 46 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
49 53 1 0 0 0 0
46 54 1 6 0 0 0
49 55 1 6 0 0 0
53 56 1 1 0 0 0
52 57 1 6 0 0 0
51 58 1 1 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
56 61 1 0 0 0 0
55 62 1 0 0 0 0
66 62 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
63 67 1 0 0 0 0
66 68 1 6 0 0 0
65 69 1 1 0 0 0
64 70 1 1 0 0 0
63 71 1 1 0 0 0
71 72 1 0 0 0 0
62 73 1 6 0 0 0
74 61 1 0 0 0 0
61 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
74 78 1 0 0 0 0
61 79 1 6 0 0 0
74 80 1 6 0 0 0
78 81 1 1 0 0 0
77 82 1 1 0 0 0
80 83 1 0 0 0 0
85 83 1 0 0 0 0
83 86 1 0 0 0 0
84 85 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
84 88 1 0 0 0 0
86 89 1 1 0 0 0
87 90 1 1 0 0 0
88 91 1 6 0 0 0
84 92 1 1 0 0 0
83 93 1 1 0 0 0
M END
3D MOL for HMDB0302062 (Floratheasaponin D)HMDB0302062
RDKit 3D
Floratheasaponin D
180188 0 0 0 0 0 0 0 0999 V2000
14.0099 -3.2336 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9868 -4.0202 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7023 -3.7062 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7981 -4.5860 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2274 -2.5332 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0420 -1.8236 0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 -2.1316 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4276 -0.9835 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8440 0.0467 -0.2612 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1698 1.3319 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1438 2.1476 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4141 3.4784 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8013 1.7622 -1.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4487 -0.1551 -0.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5578 -0.5869 -2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3178 -1.7439 -2.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 -1.2261 0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1803 -1.7312 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5221 -1.2887 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6076 -0.1642 2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2233 -2.4584 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 -0.7966 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 -1.4758 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 -1.2273 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 -0.4861 0.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9922 -0.3488 -0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5664 0.3450 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 -1.7727 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 -1.9944 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7460 -0.7495 0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1853 -0.0778 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 -0.3230 -0.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0229 -0.6756 -2.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 -0.7891 -3.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3842 -0.8634 -4.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1363 -0.8031 -4.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 -0.9969 -5.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9996 0.3703 -3.3078 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9926 0.0847 -4.1797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 0.3322 -1.7968 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6647 1.0071 -1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8165 0.3346 -2.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3478 0.8050 -3.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7917 2.0981 -3.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6061 2.2187 -1.9944 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7733 2.7950 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1137 0.8755 -1.5662 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9844 1.0735 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8521 0.0781 -1.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1192 -1.1945 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1252 -1.9293 0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0569 -2.8290 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9738 -3.8183 0.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6918 -3.3833 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2009 -4.7218 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2840 -5.3277 -0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4492 -3.8760 1.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6223 -3.4892 2.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4127 -2.7276 0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5362 -1.9152 0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2926 0.8465 -1.0977 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5831 1.6498 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2207 2.9969 -0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4860 3.5857 0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 4.3585 1.6215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8854 3.5691 2.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 4.5162 3.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8962 5.5183 1.0841 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1056 5.6722 1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1810 5.3255 -0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3659 6.0171 -0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 3.8407 -0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6678 3.8179 -2.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 0.0626 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 1.4295 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 -0.6349 2.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 0.1558 1.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0907 1.5281 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5814 1.3266 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 0.7087 0.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1909 1.8832 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 0.3902 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7808 0.2545 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7310 1.4468 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6464 1.1049 -0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5332 2.2058 -0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8060 -3.2333 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9920 -3.7321 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1325 -2.2208 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3251 -4.9135 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5714 -4.0612 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8801 -4.7745 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3252 -5.5188 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3466 -0.5125 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5689 -0.0215 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7925 4.2211 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1247 3.4934 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4740 3.7902 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5214 -0.8606 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9864 0.2307 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0181 -2.4263 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8001 -2.1293 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3174 -2.8875 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4077 -1.7484 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3695 0.8223 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6049 -0.2066 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8653 -0.3662 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5623 -3.1341 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5141 -2.8846 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1398 -2.0248 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8509 -2.3438 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 -0.7561 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 -2.1772 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 -1.1530 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 0.4603 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 1.2819 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1229 -0.2969 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -2.5024 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -2.1010 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5139 -2.5823 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 -2.5809 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 -1.2618 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 -1.1523 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -1.7329 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 -1.7910 -5.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 1.2992 -3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0490 0.8324 -4.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -0.7749 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4203 -0.6962 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4754 2.2880 -4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9876 2.8618 -3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4297 2.9339 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2189 3.5273 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5434 0.3720 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5141 1.5023 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6149 0.6327 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9213 -1.3989 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1246 -4.4826 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7128 -2.2912 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4514 -3.8288 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7114 -3.7841 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1217 -5.4566 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6951 -4.8408 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3021 -4.5361 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2629 -4.1048 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4952 -3.1611 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0673 -2.2960 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7821 1.5231 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 2.9972 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 4.8499 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 2.8949 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 3.0410 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 4.3142 3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 6.4999 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 6.0206 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3646 5.7309 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1692 6.9424 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3524 3.5697 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 3.5087 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 1.8478 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 2.1192 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 1.3258 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 -1.3246 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 0.1068 3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -1.2459 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 -0.4761 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 2.2488 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.9485 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 2.3462 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 0.6178 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 1.7383 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 2.1700 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 2.8209 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4089 1.2511 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 -0.6105 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 0.4112 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 1.5805 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3717 2.4483 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0789 1.1700 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9444 3.0076 -0.7965 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 6
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
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
40 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
30 74 1 0
74 75 1 0
74 76 1 0
74 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 6
80 82 1 0
82 83 1 1
82 84 1 0
84 85 1 0
85 86 1 0
19 8 1 0
82 22 1 0
85 14 1 0
80 25 1 0
77 26 1 0
61 32 1 0
72 63 1 0
49 42 1 0
59 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 1
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 6
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 1
32123 1 1
34124 1 1
37125 1 0
38126 1 6
39127 1 0
40128 1 1
42129 1 6
44130 1 0
44131 1 0
45132 1 6
46133 1 0
47134 1 6
48135 1 0
49136 1 1
51137 1 1
53138 1 6
54139 1 0
54140 1 0
54141 1 0
55142 1 1
56143 1 0
57144 1 6
58145 1 0
59146 1 6
60147 1 0
61148 1 6
63149 1 6
65150 1 1
66151 1 0
66152 1 0
67153 1 0
68154 1 6
69155 1 0
70156 1 6
71157 1 0
72158 1 1
73159 1 0
75160 1 0
75161 1 0
75162 1 0
76163 1 0
76164 1 0
76165 1 0
77166 1 1
78167 1 0
78168 1 0
79169 1 0
79170 1 0
81171 1 0
81172 1 0
81173 1 0
83174 1 0
83175 1 0
83176 1 0
84177 1 0
84178 1 0
85179 1 6
86180 1 0
M END
3D SDF for HMDB0302062 (Floratheasaponin D)
Mrv0541 02241220552D
93101 0 0 0 0 999 V2000
11.3987 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6843 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6843 -10.6107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3987 -11.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1132 -10.6107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1132 -9.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8276 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -11.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5421 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5421 -9.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5421 -8.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -9.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2566 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9710 -8.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9710 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6855 -6.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9710 -7.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -8.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -7.3106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9698 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -10.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9698 -11.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -11.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1132 -8.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5421 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -11.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1426 -12.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8641 -12.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -12.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1132 -13.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6842 -13.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2553 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5408 -11.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2553 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5408 -11.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -7.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -10.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9710 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -7.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1144 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8289 -7.3107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1144 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -6.8981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8289 -8.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2578 -8.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2578 -7.3107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8289 -6.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5728 -5.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9723 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9723 -8.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2579 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8289 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6868 -7.3107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8584 -5.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1439 -3.9222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4294 -4.3347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4294 -5.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1439 -5.5723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8584 -4.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1439 -6.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7150 -5.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7150 -3.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1439 -3.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4294 -2.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6553 -4.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -6.8982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6868 -8.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1157 -8.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1157 -7.3107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.6868 -6.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -6.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8302 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8302 -8.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2354 -5.0419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.9498 -3.8044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.2354 -4.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9498 -5.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.6643 -5.0419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.6643 -4.2169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.9498 -6.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3788 -5.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3788 -3.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9498 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5209 -4.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
19 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 6 0 0 0
4 26 1 1 0 0 0
6 27 1 6 0 0 0
10 28 1 1 0 0 0
8 29 1 1 0 0 0
5 30 1 6 0 0 0
30 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
25 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
14 41 1 1 0 0 0
13 42 1 6 0 0 0
15 43 1 6 0 0 0
18 44 1 1 0 0 0
22 45 1 6 0 0 0
45 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
49 46 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
49 53 1 0 0 0 0
46 54 1 6 0 0 0
49 55 1 6 0 0 0
53 56 1 1 0 0 0
52 57 1 6 0 0 0
51 58 1 1 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
56 61 1 0 0 0 0
55 62 1 0 0 0 0
66 62 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
63 67 1 0 0 0 0
66 68 1 6 0 0 0
65 69 1 1 0 0 0
64 70 1 1 0 0 0
63 71 1 1 0 0 0
71 72 1 0 0 0 0
62 73 1 6 0 0 0
74 61 1 0 0 0 0
61 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
74 78 1 0 0 0 0
61 79 1 6 0 0 0
74 80 1 6 0 0 0
78 81 1 1 0 0 0
77 82 1 1 0 0 0
80 83 1 0 0 0 0
85 83 1 0 0 0 0
83 86 1 0 0 0 0
84 85 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
84 88 1 0 0 0 0
86 89 1 1 0 0 0
87 90 1 1 0 0 0
88 91 1 6 0 0 0
84 92 1 1 0 0 0
83 93 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0302062
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@@]([H])(O[C@@H]2[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C)[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1
> <INCHI_KEY>
QECHAIXWDZISOO-OVSDRWHZSA-N
> <FORMULA>
C60H94O26
> <MOLECULAR_WEIGHT>
1231.3728
> <EXACT_MASS>
1230.60333318
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
129.68403428481935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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>
1.49
> <JCHEM_LOGP>
0.30999090566666493
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910844850544594
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331219234
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029822633
> <JCHEM_POLAR_SURFACE_AREA>
406.5000000000001
> <JCHEM_REFRACTIVITY>
292.91620000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 HMDB0302062 (Floratheasaponin D)HMDB0302062
RDKit 3D
Floratheasaponin D
180188 0 0 0 0 0 0 0 0999 V2000
14.0099 -3.2336 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9868 -4.0202 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7023 -3.7062 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7981 -4.5860 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2274 -2.5332 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0420 -1.8236 0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 -2.1316 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4276 -0.9835 0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8440 0.0467 -0.2612 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1698 1.3319 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1438 2.1476 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
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86180 1 0
M END
PDB for HMDB0302062 (Floratheasaponin D)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND MOLECULE: SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 21.278 -17.497 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.944 -18.267 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 19.944 -19.807 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 21.278 -20.577 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.611 -19.807 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.611 -18.267 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 23.945 -17.497 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 23.945 -20.577 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 25.279 -19.807 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 25.279 -18.267 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 25.279 -15.187 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 23.945 -15.957 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 26.612 -17.497 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 26.612 -15.957 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 27.946 -15.187 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 27.946 -18.267 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 29.280 -17.497 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 29.280 -15.957 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 29.280 -12.876 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 27.946 -13.646 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 30.613 -15.187 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 30.613 -13.646 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.610 -17.497 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 21.278 -19.037 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 18.610 -20.577 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 21.278 -22.117 0.000 0.00 0.00 O+0 HETATM 27 H UNK 0 22.611 -16.727 0.000 0.00 0.00 H+0 HETATM 28 C UNK 0 25.279 -16.727 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 23.945 -22.117 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 22.666 -22.997 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 24.013 -23.744 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 21.278 -23.657 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 22.611 -24.427 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 19.944 -24.427 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.277 -19.807 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 15.943 -20.577 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 17.277 -18.267 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 14.609 -19.807 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 15.943 -22.117 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 14.609 -18.267 0.000 0.00 0.00 C+0 HETATM 41 H UNK 0 26.612 -14.417 0.000 0.00 0.00 H+0 HETATM 42 C UNK 0 26.612 -19.037 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 27.946 -16.727 0.000 0.00 0.00 C+0 HETATM 44 H UNK 0 29.280 -14.417 0.000 0.00 0.00 H+0 HETATM 45 O UNK 0 31.947 -12.877 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 33.281 -13.647 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 31.947 -15.957 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 30.613 -16.727 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 34.614 -12.876 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 33.281 -15.187 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 34.614 -15.957 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 35.948 -15.187 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 35.948 -13.647 0.000 0.00 0.00 C+0 HETATM 54 H UNK 0 33.281 -12.107 0.000 0.00 0.00 H+0 HETATM 55 O UNK 0 34.669 -10.402 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 37.282 -12.877 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 37.282 -15.957 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 34.614 -17.497 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 35.948 -18.267 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 33.281 -18.267 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 38.615 -13.647 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 33.336 -9.632 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 32.002 -7.321 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 30.668 -8.091 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 30.668 -9.632 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 32.002 -10.402 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 33.336 -8.091 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 32.002 -11.942 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 29.335 -10.402 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 29.335 -7.321 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 32.002 -5.781 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 30.668 -5.011 0.000 0.00 0.00 O+0 HETATM 73 H UNK 0 34.823 -9.233 0.000 0.00 0.00 H+0 HETATM 74 C UNK 0 39.949 -12.877 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 38.615 -15.187 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 39.949 -15.957 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 41.283 -15.187 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 41.283 -13.647 0.000 0.00 0.00 C+0 HETATM 79 H UNK 0 38.615 -12.107 0.000 0.00 0.00 H+0 HETATM 80 O UNK 0 39.949 -11.337 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 42.616 -12.877 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 42.616 -15.957 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 43.373 -9.412 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 44.706 -7.102 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 43.373 -7.872 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 44.706 -10.182 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 46.040 -9.412 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 46.040 -7.872 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 44.706 -11.722 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 47.374 -10.182 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 47.374 -7.102 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 44.706 -5.562 0.000 0.00 0.00 C+0 HETATM 93 H UNK 0 42.039 -8.642 0.000 0.00 0.00 H+0 CONECT 1 2 6 CONECT 2 1 3 23 24 CONECT 3 2 4 25 CONECT 4 3 5 26 CONECT 5 4 6 8 30 CONECT 6 1 7 5 27 CONECT 7 6 10 12 CONECT 8 5 9 29 CONECT 9 8 10 CONECT 10 9 13 7 28 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 14 16 42 CONECT 14 11 15 13 41 CONECT 15 14 18 20 43 CONECT 16 13 17 CONECT 17 16 18 CONECT 18 17 21 15 44 CONECT 19 20 22 CONECT 20 15 19 CONECT 21 18 22 47 48 CONECT 22 21 19 45 CONECT 23 2 CONECT 24 2 CONECT 25 3 35 CONECT 26 4 32 CONECT 27 6 CONECT 28 10 CONECT 29 8 CONECT 30 5 31 CONECT 31 30 CONECT 32 26 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 25 36 37 CONECT 36 35 38 39 CONECT 37 35 CONECT 38 36 40 CONECT 39 36 CONECT 40 38 CONECT 41 14 CONECT 42 13 CONECT 43 15 CONECT 44 18 CONECT 45 22 46 CONECT 46 45 49 50 54 CONECT 47 21 CONECT 48 21 CONECT 49 46 53 55 CONECT 50 46 51 CONECT 51 50 52 58 CONECT 52 51 53 57 CONECT 53 52 49 56 CONECT 54 46 CONECT 55 49 62 CONECT 56 53 61 CONECT 57 52 CONECT 58 51 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 56 74 75 79 CONECT 62 55 66 67 73 CONECT 63 64 67 71 CONECT 64 63 65 70 CONECT 65 64 66 69 CONECT 66 62 65 68 CONECT 67 62 63 CONECT 68 66 CONECT 69 65 CONECT 70 64 CONECT 71 63 72 CONECT 72 71 CONECT 73 62 CONECT 74 61 78 80 CONECT 75 61 76 CONECT 76 75 77 CONECT 77 76 78 82 CONECT 78 77 74 81 CONECT 79 61 CONECT 80 74 83 CONECT 81 78 CONECT 82 77 CONECT 83 80 85 86 93 CONECT 84 85 88 92 CONECT 85 83 84 CONECT 86 83 87 89 CONECT 87 86 88 90 CONECT 88 87 84 91 CONECT 89 86 CONECT 90 87 CONECT 91 88 CONECT 92 84 CONECT 93 83 MASTER 0 0 0 0 0 0 0 0 93 0 202 0 END 3D PDB for HMDB0302062 (Floratheasaponin D)COMPND HMDB0302062 HETATM 1 C1 UNL 1 14.010 -3.234 0.067 1.00 0.00 C HETATM 2 C2 UNL 1 12.987 -4.020 -0.679 1.00 0.00 C HETATM 3 C3 UNL 1 11.702 -3.706 -0.728 1.00 0.00 C HETATM 4 C4 UNL 1 10.798 -4.586 -1.515 1.00 0.00 C HETATM 5 C5 UNL 1 11.227 -2.533 -0.029 1.00 0.00 C HETATM 6 O1 UNL 1 12.042 -1.824 0.615 1.00 0.00 O HETATM 7 O2 UNL 1 9.901 -2.132 -0.022 1.00 0.00 O HETATM 8 C6 UNL 1 9.428 -0.983 0.654 1.00 0.00 C HETATM 9 C7 UNL 1 8.844 0.047 -0.261 1.00 0.00 C HETATM 10 O3 UNL 1 9.170 1.332 0.244 1.00 0.00 O HETATM 11 C8 UNL 1 10.144 2.148 -0.287 1.00 0.00 C HETATM 12 C9 UNL 1 10.414 3.478 0.304 1.00 0.00 C HETATM 13 O4 UNL 1 10.801 1.762 -1.268 1.00 0.00 O HETATM 14 C10 UNL 1 7.449 -0.155 -0.672 1.00 0.00 C HETATM 15 C11 UNL 1 7.558 -0.587 -2.180 1.00 0.00 C HETATM 16 O5 UNL 1 8.318 -1.744 -2.151 1.00 0.00 O HETATM 17 C12 UNL 1 6.659 -1.226 0.057 1.00 0.00 C HETATM 18 C13 UNL 1 7.180 -1.731 1.333 1.00 0.00 C HETATM 19 C14 UNL 1 8.522 -1.289 1.782 1.00 0.00 C HETATM 20 C15 UNL 1 8.608 -0.164 2.758 1.00 0.00 C HETATM 21 C16 UNL 1 9.223 -2.458 2.535 1.00 0.00 C HETATM 22 C17 UNL 1 5.242 -0.797 -0.041 1.00 0.00 C HETATM 23 C18 UNL 1 4.458 -1.476 -0.834 1.00 0.00 C HETATM 24 C19 UNL 1 3.028 -1.227 -1.093 1.00 0.00 C HETATM 25 C20 UNL 1 2.497 -0.486 0.047 1.00 0.00 C HETATM 26 C21 UNL 1 0.992 -0.349 -0.085 1.00 0.00 C HETATM 27 C22 UNL 1 0.566 0.345 -1.328 1.00 0.00 C HETATM 28 C23 UNL 1 0.443 -1.773 -0.202 1.00 0.00 C HETATM 29 C24 UNL 1 -0.893 -1.994 0.330 1.00 0.00 C HETATM 30 C25 UNL 1 -1.746 -0.750 0.659 1.00 0.00 C HETATM 31 O6 UNL 1 -2.185 -0.078 -0.421 1.00 0.00 O HETATM 32 C26 UNL 1 -3.385 -0.323 -0.989 1.00 0.00 C HETATM 33 O7 UNL 1 -3.023 -0.676 -2.329 1.00 0.00 O HETATM 34 C27 UNL 1 -3.982 -0.789 -3.243 1.00 0.00 C HETATM 35 C28 UNL 1 -3.384 -0.863 -4.611 1.00 0.00 C HETATM 36 O8 UNL 1 -2.136 -0.803 -4.723 1.00 0.00 O HETATM 37 O9 UNL 1 -4.185 -0.997 -5.743 1.00 0.00 O HETATM 38 C29 UNL 1 -5.000 0.370 -3.308 1.00 0.00 C HETATM 39 O10 UNL 1 -5.993 0.085 -4.180 1.00 0.00 O HETATM 40 C30 UNL 1 -5.532 0.332 -1.797 1.00 0.00 C HETATM 41 O11 UNL 1 -6.665 1.007 -1.724 1.00 0.00 O HETATM 42 C31 UNL 1 -7.817 0.335 -2.116 1.00 0.00 C HETATM 43 O12 UNL 1 -8.348 0.805 -3.330 1.00 0.00 O HETATM 44 C32 UNL 1 -8.792 2.098 -3.268 1.00 0.00 C HETATM 45 C33 UNL 1 -9.606 2.219 -1.994 1.00 0.00 C HETATM 46 O13 UNL 1 -8.773 2.795 -1.034 1.00 0.00 O HETATM 47 C34 UNL 1 -10.114 0.875 -1.566 1.00 0.00 C HETATM 48 O14 UNL 1 -10.984 1.073 -0.509 1.00 0.00 O HETATM 49 C35 UNL 1 -8.852 0.078 -1.067 1.00 0.00 C HETATM 50 O15 UNL 1 -9.119 -1.194 -0.958 1.00 0.00 O HETATM 51 C36 UNL 1 -9.125 -1.929 0.185 1.00 0.00 C HETATM 52 O16 UNL 1 -8.057 -2.829 0.044 1.00 0.00 O HETATM 53 C37 UNL 1 -7.974 -3.818 0.978 1.00 0.00 C HETATM 54 C38 UNL 1 -7.692 -3.383 2.382 1.00 0.00 C HETATM 55 C39 UNL 1 -9.201 -4.722 0.926 1.00 0.00 C HETATM 56 O17 UNL 1 -9.284 -5.328 -0.326 1.00 0.00 O HETATM 57 C40 UNL 1 -10.449 -3.876 1.136 1.00 0.00 C HETATM 58 O18 UNL 1 -10.622 -3.489 2.447 1.00 0.00 O HETATM 59 C41 UNL 1 -10.413 -2.728 0.189 1.00 0.00 C HETATM 60 O19 UNL 1 -11.536 -1.915 0.344 1.00 0.00 O HETATM 61 C42 UNL 1 -4.293 0.846 -1.098 1.00 0.00 C HETATM 62 O20 UNL 1 -4.583 1.650 -0.039 1.00 0.00 O HETATM 63 C43 UNL 1 -4.221 2.997 -0.278 1.00 0.00 C HETATM 64 O21 UNL 1 -3.486 3.586 0.674 1.00 0.00 O HETATM 65 C44 UNL 1 -4.085 4.358 1.622 1.00 0.00 C HETATM 66 C45 UNL 1 -4.885 3.569 2.616 1.00 0.00 C HETATM 67 O22 UNL 1 -5.429 4.516 3.507 1.00 0.00 O HETATM 68 C46 UNL 1 -4.896 5.518 1.084 1.00 0.00 C HETATM 69 O23 UNL 1 -6.106 5.672 1.766 1.00 0.00 O HETATM 70 C47 UNL 1 -5.181 5.326 -0.368 1.00 0.00 C HETATM 71 O24 UNL 1 -6.366 6.017 -0.689 1.00 0.00 O HETATM 72 C48 UNL 1 -5.443 3.841 -0.664 1.00 0.00 C HETATM 73 O25 UNL 1 -5.668 3.818 -2.052 1.00 0.00 O HETATM 74 C49 UNL 1 -0.919 0.063 1.572 1.00 0.00 C HETATM 75 C50 UNL 1 -1.525 1.430 1.836 1.00 0.00 C HETATM 76 C51 UNL 1 -0.982 -0.635 2.951 1.00 0.00 C HETATM 77 C52 UNL 1 0.519 0.156 1.217 1.00 0.00 C HETATM 78 C53 UNL 1 1.091 1.528 1.380 1.00 0.00 C HETATM 79 C54 UNL 1 2.581 1.327 1.626 1.00 0.00 C HETATM 80 C55 UNL 1 3.274 0.709 0.371 1.00 0.00 C HETATM 81 C56 UNL 1 3.191 1.883 -0.586 1.00 0.00 C HETATM 82 C57 UNL 1 4.696 0.390 0.676 1.00 0.00 C HETATM 83 C58 UNL 1 4.781 0.255 2.207 1.00 0.00 C HETATM 84 C59 UNL 1 5.731 1.447 0.361 1.00 0.00 C HETATM 85 C60 UNL 1 6.646 1.105 -0.785 1.00 0.00 C HETATM 86 O26 UNL 1 7.533 2.206 -0.882 1.00 0.00 O HETATM 87 H1 UNL 1 13.806 -3.233 1.176 1.00 0.00 H HETATM 88 H2 UNL 1 14.992 -3.732 -0.031 1.00 0.00 H HETATM 89 H3 UNL 1 14.132 -2.221 -0.341 1.00 0.00 H HETATM 90 H4 UNL 1 13.325 -4.914 -1.226 1.00 0.00 H HETATM 91 H5 UNL 1 10.571 -4.061 -2.463 1.00 0.00 H HETATM 92 H6 UNL 1 9.880 -4.775 -0.915 1.00 0.00 H HETATM 93 H7 UNL 1 11.325 -5.519 -1.774 1.00 0.00 H HETATM 94 H8 UNL 1 10.347 -0.513 1.121 1.00 0.00 H HETATM 95 H9 UNL 1 9.569 -0.021 -1.163 1.00 0.00 H HETATM 96 H10 UNL 1 9.792 4.221 -0.284 1.00 0.00 H HETATM 97 H11 UNL 1 10.125 3.493 1.348 1.00 0.00 H HETATM 98 H12 UNL 1 11.474 3.790 0.171 1.00 0.00 H HETATM 99 H13 UNL 1 6.521 -0.861 -2.448 1.00 0.00 H HETATM 100 H14 UNL 1 7.986 0.231 -2.759 1.00 0.00 H HETATM 101 H15 UNL 1 8.018 -2.426 -2.809 1.00 0.00 H HETATM 102 H16 UNL 1 6.800 -2.129 -0.631 1.00 0.00 H HETATM 103 H17 UNL 1 7.317 -2.887 1.306 1.00 0.00 H HETATM 104 H18 UNL 1 6.408 -1.748 2.162 1.00 0.00 H HETATM 105 H19 UNL 1 8.369 0.822 2.358 1.00 0.00 H HETATM 106 H20 UNL 1 9.605 -0.207 3.251 1.00 0.00 H HETATM 107 H21 UNL 1 7.865 -0.366 3.579 1.00 0.00 H HETATM 108 H22 UNL 1 9.562 -3.134 1.727 1.00 0.00 H HETATM 109 H23 UNL 1 8.514 -2.885 3.249 1.00 0.00 H HETATM 110 H24 UNL 1 10.140 -2.025 3.007 1.00 0.00 H HETATM 111 H25 UNL 1 4.851 -2.344 -1.392 1.00 0.00 H HETATM 112 H26 UNL 1 2.944 -0.756 -2.095 1.00 0.00 H HETATM 113 H27 UNL 1 2.446 -2.177 -1.199 1.00 0.00 H HETATM 114 H28 UNL 1 2.582 -1.153 0.967 1.00 0.00 H HETATM 115 H29 UNL 1 1.416 0.460 -2.089 1.00 0.00 H HETATM 116 H30 UNL 1 0.003 1.282 -1.193 1.00 0.00 H HETATM 117 H31 UNL 1 -0.123 -0.297 -1.980 1.00 0.00 H HETATM 118 H32 UNL 1 1.141 -2.502 0.308 1.00 0.00 H HETATM 119 H33 UNL 1 0.459 -2.101 -1.281 1.00 0.00 H HETATM 120 H34 UNL 1 -1.514 -2.582 -0.376 1.00 0.00 H HETATM 121 H35 UNL 1 -0.867 -2.581 1.288 1.00 0.00 H HETATM 122 H36 UNL 1 -2.654 -1.262 1.108 1.00 0.00 H HETATM 123 H37 UNL 1 -3.944 -1.152 -0.496 1.00 0.00 H HETATM 124 H38 UNL 1 -4.601 -1.733 -3.148 1.00 0.00 H HETATM 125 H39 UNL 1 -4.800 -1.791 -5.891 1.00 0.00 H HETATM 126 H40 UNL 1 -4.469 1.299 -3.401 1.00 0.00 H HETATM 127 H41 UNL 1 -6.049 0.832 -4.857 1.00 0.00 H HETATM 128 H42 UNL 1 -5.616 -0.775 -1.733 1.00 0.00 H HETATM 129 H43 UNL 1 -7.420 -0.696 -2.426 1.00 0.00 H HETATM 130 H44 UNL 1 -9.475 2.288 -4.120 1.00 0.00 H HETATM 131 H45 UNL 1 -7.988 2.862 -3.326 1.00 0.00 H HETATM 132 H46 UNL 1 -10.430 2.934 -2.197 1.00 0.00 H HETATM 133 H47 UNL 1 -9.219 3.527 -0.561 1.00 0.00 H HETATM 134 H48 UNL 1 -10.543 0.372 -2.421 1.00 0.00 H HETATM 135 H49 UNL 1 -10.514 1.502 0.250 1.00 0.00 H HETATM 136 H50 UNL 1 -8.615 0.633 -0.153 1.00 0.00 H HETATM 137 H51 UNL 1 -8.921 -1.399 1.132 1.00 0.00 H HETATM 138 H52 UNL 1 -7.125 -4.483 0.665 1.00 0.00 H HETATM 139 H53 UNL 1 -7.713 -2.291 2.494 1.00 0.00 H HETATM 140 H54 UNL 1 -8.451 -3.829 3.058 1.00 0.00 H HETATM 141 H55 UNL 1 -6.711 -3.784 2.735 1.00 0.00 H HETATM 142 H56 UNL 1 -9.122 -5.457 1.744 1.00 0.00 H HETATM 143 H57 UNL 1 -8.695 -4.841 -0.967 1.00 0.00 H HETATM 144 H58 UNL 1 -11.302 -4.536 0.829 1.00 0.00 H HETATM 145 H59 UNL 1 -11.263 -4.105 2.884 1.00 0.00 H HETATM 146 H60 UNL 1 -10.495 -3.161 -0.850 1.00 0.00 H HETATM 147 H61 UNL 1 -12.067 -2.296 1.115 1.00 0.00 H HETATM 148 H62 UNL 1 -3.782 1.523 -1.880 1.00 0.00 H HETATM 149 H63 UNL 1 -3.640 2.997 -1.259 1.00 0.00 H HETATM 150 H64 UNL 1 -3.252 4.850 2.213 1.00 0.00 H HETATM 151 H65 UNL 1 -4.212 2.895 3.158 1.00 0.00 H HETATM 152 H66 UNL 1 -5.713 3.041 2.127 1.00 0.00 H HETATM 153 H67 UNL 1 -6.395 4.314 3.647 1.00 0.00 H HETATM 154 H68 UNL 1 -4.358 6.500 1.193 1.00 0.00 H HETATM 155 H69 UNL 1 -6.801 6.021 1.184 1.00 0.00 H HETATM 156 H70 UNL 1 -4.365 5.731 -1.009 1.00 0.00 H HETATM 157 H71 UNL 1 -6.169 6.942 -1.001 1.00 0.00 H HETATM 158 H72 UNL 1 -6.352 3.570 -0.156 1.00 0.00 H HETATM 159 H73 UNL 1 -4.876 3.509 -2.523 1.00 0.00 H HETATM 160 H74 UNL 1 -1.246 1.848 2.823 1.00 0.00 H HETATM 161 H75 UNL 1 -1.289 2.119 0.983 1.00 0.00 H HETATM 162 H76 UNL 1 -2.626 1.326 1.861 1.00 0.00 H HETATM 163 H77 UNL 1 -1.830 -1.325 2.963 1.00 0.00 H HETATM 164 H78 UNL 1 -0.970 0.107 3.776 1.00 0.00 H HETATM 165 H79 UNL 1 -0.053 -1.246 3.098 1.00 0.00 H HETATM 166 H80 UNL 1 1.084 -0.476 1.987 1.00 0.00 H HETATM 167 H81 UNL 1 0.836 2.249 0.626 1.00 0.00 H HETATM 168 H82 UNL 1 0.714 1.948 2.355 1.00 0.00 H HETATM 169 H83 UNL 1 2.945 2.346 1.819 1.00 0.00 H HETATM 170 H84 UNL 1 2.607 0.618 2.472 1.00 0.00 H HETATM 171 H85 UNL 1 3.746 1.738 -1.503 1.00 0.00 H HETATM 172 H86 UNL 1 2.164 2.170 -0.860 1.00 0.00 H HETATM 173 H87 UNL 1 3.508 2.821 -0.006 1.00 0.00 H HETATM 174 H88 UNL 1 4.409 1.251 2.613 1.00 0.00 H HETATM 175 H89 UNL 1 4.304 -0.611 2.609 1.00 0.00 H HETATM 176 H90 UNL 1 5.867 0.411 2.491 1.00 0.00 H HETATM 177 H91 UNL 1 6.447 1.580 1.240 1.00 0.00 H HETATM 178 H92 UNL 1 5.372 2.448 0.185 1.00 0.00 H HETATM 179 H93 UNL 1 6.079 1.170 -1.766 1.00 0.00 H HETATM 180 H94 UNL 1 6.944 3.008 -0.797 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 82 CONECT 23 24 111 CONECT 24 25 112 113 CONECT 25 26 80 114 CONECT 26 27 28 77 CONECT 27 115 116 117 CONECT 28 29 118 119 CONECT 29 30 120 121 CONECT 30 31 74 122 CONECT 31 32 CONECT 32 33 61 123 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 61 128 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 59 137 CONECT 52 53 CONECT 53 54 55 138 CONECT 54 139 140 141 CONECT 55 56 57 142 CONECT 56 143 CONECT 57 58 59 144 CONECT 58 145 CONECT 59 60 146 CONECT 60 147 CONECT 61 62 148 CONECT 62 63 CONECT 63 64 72 149 CONECT 64 65 CONECT 65 66 68 150 CONECT 66 67 151 152 CONECT 67 153 CONECT 68 69 70 154 CONECT 69 155 CONECT 70 71 72 156 CONECT 71 157 CONECT 72 73 158 CONECT 73 159 CONECT 74 75 76 77 CONECT 75 160 161 162 CONECT 76 163 164 165 CONECT 77 78 166 CONECT 78 79 167 168 CONECT 79 80 169 170 CONECT 80 81 82 CONECT 81 171 172 173 CONECT 82 83 84 CONECT 83 174 175 176 CONECT 84 85 177 178 CONECT 85 86 179 CONECT 86 180 END SMILES for HMDB0302062 (Floratheasaponin D)OC[C@H]1O[C@@]([H])(O[C@@H]2[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C)[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O INCHI for HMDB0302062 (Floratheasaponin D)InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1 3D Structure for HMDB0302062 (Floratheasaponin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H94O26 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1231.3728 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1230.60333318 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 | OC[C@H]1O[C@@]([H])(O[C@@H]2[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C)[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QECHAIXWDZISOO-OVSDRWHZSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB001810 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17588783 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16655472 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
