Showing metabocard for Chakasaponin V (HMDB0302048)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 06:01:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 06:01:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302048 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chakasaponin V | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302048 (Chakasaponin V)
Mrv0541 02241212182D
93101 0 0 0 0 999 V2000
-4.7732 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -0.6482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7732 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0587 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0587 0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3443 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 0.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9154 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2009 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2009 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4864 3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2022 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7732 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6311 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6311 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3456 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0600 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2668 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0716 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0586 -2.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 -1.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 3.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6570 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0859 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0859 2.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9425 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 3.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5149 2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5149 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 1.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9438 2.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8004 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 6.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2293 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 4.6038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4668 4.6038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8793 5.3183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4668 6.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8793 6.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7043 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8793 3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 -3.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 -3.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -4.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 6.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1340 6.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7215 5.3183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1340 4.6038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 4.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3715 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 6.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7216 3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 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
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
19 22 1 0 0 0 0
21 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
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
6 33 1 6 0 0 0
5 34 1 6 0 0 0
26 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
34 38 1 0 0 0 0
8 39 1 1 0 0 0
10 40 1 1 0 0 0
13 41 1 6 0 0 0
14 42 1 1 0 0 0
15 43 1 6 0 0 0
18 44 1 1 0 0 0
22 53 1 6 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
47 92 1 6 0 0 0
52 64 1 1 0 0 0
51 54 1 6 0 0 0
50 55 1 1 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
58 59 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
59 64 1 1 0 0 0
58 76 1 6 0 0 0
63 65 1 1 0 0 0
62 66 1 1 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 6 0 0 0
71 74 1 1 0 0 0
70 75 1 1 0 0 0
69 76 1 6 0 0 0
36 77 2 0 0 0 0
36 78 1 0 0 0 0
77 79 1 0 0 0 0
9 80 1 1 0 0 0
81 82 1 0 0 0 0
81 86 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
81 87 1 1 0 0 0
87 88 1 0 0 0 0
82 89 1 1 0 0 0
83 90 1 1 0 0 0
84 91 1 6 0 0 0
85 92 1 6 0 0 0
67 93 1 1 0 0 0
M END
3D MOL for HMDB0302048 (Chakasaponin V)HMDB0302048
RDKit 3D
Chakasaponin V
188196 0 0 0 0 0 0 0 0999 V2000
13.8017 -1.3719 2.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4080 -1.2352 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9493 -0.0556 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8671 1.1032 2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6047 0.1307 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2413 1.2847 1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6693 -0.8860 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3541 -0.6213 0.8924 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1372 -1.4919 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1348 -1.4942 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9533 -2.5434 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7257 -3.5720 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9940 -2.5167 -2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3008 -1.3301 -3.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7141 -3.6032 -2.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8097 -3.6992 -3.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7373 -1.3573 -0.8608 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6522 -2.5482 -1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5832 -2.4747 -2.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6954 -1.6056 0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0025 -1.3162 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4134 -1.0293 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0540 -2.1899 2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3703 0.1190 2.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4148 -1.0189 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 -1.7900 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 -1.3531 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 0.0373 -0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4605 0.5316 -0.3798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3137 0.2391 -1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -0.2554 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 0.1574 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 1.6049 0.8246 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1724 1.8246 0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 2.2545 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5280 3.5895 0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3783 4.1686 1.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6536 5.2205 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 5.9233 2.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 5.4921 1.7804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 3.2278 2.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1505 3.9229 2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4953 1.9286 1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5726 0.8777 2.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8295 0.3850 2.7394 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1518 0.5745 4.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0428 -0.5585 4.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9109 -1.4661 4.4484 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6893 -0.8498 4.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1226 -2.0106 3.0533 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9001 -2.1820 2.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0169 -1.0666 2.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3866 -1.3182 2.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1107 -1.5619 1.4314 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0729 -0.5576 1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5213 -0.4381 0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3897 0.1770 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8425 -1.8382 -0.5216 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8468 -1.8191 -1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1311 -2.7069 0.6726 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6719 -3.9140 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8124 -2.8999 1.4234 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0993 -3.8768 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5389 1.5226 0.5279 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0133 1.9932 -0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0928 1.0586 -1.6920 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4104 0.8207 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5236 -0.0376 -3.1370 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0729 -1.4594 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2153 -2.2719 -3.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8175 0.4700 -4.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9984 -0.5246 -4.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 1.6819 -4.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0670 1.8487 -5.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 1.4658 -2.8293 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6231 2.7238 -2.5564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 2.5275 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 3.3392 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 3.5906 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 1.9236 0.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3809 2.8550 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7636 2.2567 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 0.9007 -0.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6885 1.2320 -2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 0.3958 -0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0651 1.3525 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1964 0.3533 -1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3503 1.6123 -2.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5613 -0.1591 -1.7209 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3811 0.9326 -1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8895 -2.2423 3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1007 -0.4620 3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4478 -1.5681 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7442 -2.0775 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8619 0.8882 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4150 1.9806 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0426 1.4206 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3293 0.4502 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1437 -2.5432 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1799 -1.5420 -4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2948 -0.9417 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5408 -0.5597 -3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5248 -4.5119 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4722 -4.3114 -4.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1255 -2.7015 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6736 -4.2335 -3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8679 -3.4907 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 -2.6757 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2014 -2.4906 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5582 -2.7439 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 -0.5503 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 -2.1634 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3204 -3.0251 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2607 -2.5394 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9600 -1.8409 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2239 0.0411 3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2943 1.0987 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4543 -0.0213 3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -2.8612 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 -2.0553 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -1.3752 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -0.0220 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 -0.3586 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 1.1143 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -0.4639 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -1.3295 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -0.0032 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 -0.2800 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 -0.4018 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 1.9013 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 2.3387 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1868 4.7018 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 6.4497 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3899 3.0529 3.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7701 4.0703 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5168 2.1569 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6185 0.9403 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8317 -0.2217 5.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9915 -1.1379 4.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9341 -2.3347 5.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 -1.4021 4.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6415 -3.0008 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6623 -3.1084 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7844 -1.1167 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4098 -1.5108 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4560 0.1350 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4954 0.3929 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0973 -0.5529 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7483 1.1248 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9127 -2.2158 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6784 -2.2386 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8270 -2.1980 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8800 -4.5305 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0853 -3.2368 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2310 -4.7899 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 0.4582 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7124 0.0936 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5998 -0.1204 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 -1.4850 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6574 -1.8953 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4350 -2.8755 -4.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5621 0.7609 -5.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9098 -0.3215 -5.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5931 2.6050 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4153 2.4876 -5.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 0.7710 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 3.3041 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 4.2274 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 2.7891 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 3.7369 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 3.4791 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 4.6038 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 3.3442 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 1.8117 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 3.0859 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3747 3.7965 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6719 2.0523 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 3.0101 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 0.4431 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 1.4376 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 2.2250 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 1.7252 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 1.0316 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 2.2433 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -0.3013 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2443 1.9807 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9701 -0.3974 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2871 0.8612 -1.6993 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 2 0
11 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
9 17 1 0
17 18 1 6
18 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
20 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 6
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
37 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
43 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
33 77 1 0
77 78 1 0
77 79 1 0
77 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 6
83 85 1 0
85 86 1 1
85 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
22 8 1 0
85 25 1 0
89 17 1 0
83 28 1 0
80 29 1 0
64 35 1 0
75 66 1 0
52 45 1 0
62 54 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 0
4 95 1 0
4 96 1 0
4 97 1 0
8 98 1 6
9 99 1 1
14100 1 0
14101 1 0
14102 1 0
15103 1 0
16104 1 0
16105 1 0
16106 1 0
18107 1 0
18108 1 0
19109 1 0
20110 1 1
21111 1 0
21112 1 0
23113 1 0
23114 1 0
23115 1 0
24116 1 0
24117 1 0
24118 1 0
26119 1 0
27120 1 0
27121 1 0
28122 1 1
30123 1 0
30124 1 0
30125 1 0
31126 1 0
31127 1 0
32128 1 0
32129 1 0
33130 1 1
35131 1 0
37132 1 6
40133 1 0
41134 1 1
42135 1 0
43136 1 6
45137 1 6
47138 1 0
47139 1 0
48140 1 1
49141 1 0
50142 1 1
51143 1 0
52144 1 6
54145 1 6
56146 1 1
57147 1 0
57148 1 0
57149 1 0
58150 1 6
59151 1 0
60152 1 1
61153 1 0
62154 1 1
63155 1 0
64156 1 6
66157 1 1
68158 1 6
69159 1 0
69160 1 0
70161 1 0
71162 1 6
72163 1 0
73164 1 1
74165 1 0
75166 1 6
76167 1 0
78168 1 0
78169 1 0
78170 1 0
79171 1 0
79172 1 0
79173 1 0
80174 1 1
81175 1 0
81176 1 0
82177 1 0
82178 1 0
84179 1 0
84180 1 0
84181 1 0
86182 1 0
86183 1 0
86184 1 0
87185 1 6
88186 1 0
89187 1 6
90188 1 0
M END
3D SDF for HMDB0302048 (Chakasaponin V)
Mrv0541 02241212182D
93101 0 0 0 0 999 V2000
-4.7732 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -0.6482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7732 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0587 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0587 0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3443 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 0.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9154 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2009 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2009 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4864 3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2022 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7732 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6311 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6311 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3456 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0600 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2668 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0716 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0586 -2.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 -1.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 3.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6570 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0859 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0859 2.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9425 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 3.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5149 2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5149 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 1.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9438 2.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8004 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 6.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2293 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 4.6038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4668 4.6038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8793 5.3183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4668 6.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8793 6.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7043 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8793 3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 -3.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 -3.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -4.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 6.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1340 6.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7215 5.3183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1340 4.6038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 4.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3715 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 6.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7216 3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 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
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
19 22 1 0 0 0 0
21 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
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
6 33 1 6 0 0 0
5 34 1 6 0 0 0
26 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
34 38 1 0 0 0 0
8 39 1 1 0 0 0
10 40 1 1 0 0 0
13 41 1 6 0 0 0
14 42 1 1 0 0 0
15 43 1 6 0 0 0
18 44 1 1 0 0 0
22 53 1 6 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
47 92 1 6 0 0 0
52 64 1 1 0 0 0
51 54 1 6 0 0 0
50 55 1 1 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
58 59 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
59 64 1 1 0 0 0
58 76 1 6 0 0 0
63 65 1 1 0 0 0
62 66 1 1 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 6 0 0 0
71 74 1 1 0 0 0
70 75 1 1 0 0 0
69 76 1 6 0 0 0
36 77 2 0 0 0 0
36 78 1 0 0 0 0
77 79 1 0 0 0 0
9 80 1 1 0 0 0
81 82 1 0 0 0 0
81 86 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
81 87 1 1 0 0 0
87 88 1 0 0 0 0
82 89 1 1 0 0 0
83 90 1 1 0 0 0
84 91 1 6 0 0 0
85 92 1 6 0 0 0
67 93 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0302048
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C(\C)=C\C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13+,26-14+/t27-,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55+,56-,57?,60-,61+,62-,63-/m0/s1
> <INCHI_KEY>
DEKODVOGMCTSPQ-NLCPZRSPSA-N
> <FORMULA>
C63H98O27
> <MOLECULAR_WEIGHT>
1287.436
> <EXACT_MASS>
1286.62954793
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
135.60533076841676
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
1.1628065830000027
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910844850544594
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643312192357
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029822633
> <JCHEM_POLAR_SURFACE_AREA>
426.73000000000013
> <JCHEM_REFRACTIVITY>
308.802
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.38e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,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 HMDB0302048 (Chakasaponin V)HMDB0302048
RDKit 3D
Chakasaponin V
188196 0 0 0 0 0 0 0 0999 V2000
13.8017 -1.3719 2.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4080 -1.2352 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9493 -0.0556 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8671 1.1032 2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6047 0.1307 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2413 1.2847 1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6693 -0.8860 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.1372 -1.4919 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.0025 -1.3162 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3051 0.3958 -0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.1964 0.3533 -1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.3811 0.9326 -1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8895 -2.2423 3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0426 1.4206 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.6736 -4.2335 -3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8679 -3.4907 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 -2.6757 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2014 -2.4906 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5582 -2.7439 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 -0.5503 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 -2.1634 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3204 -3.0251 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9600 -1.8409 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2239 0.0411 3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2943 1.0987 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4543 -0.0213 3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -2.8612 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 -2.0553 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -1.3752 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2444 -0.4639 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3214 -0.0032 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0154 2.3387 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1868 4.7018 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 6.4497 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3899 3.0529 3.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7701 4.0703 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5168 2.1569 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6185 0.9403 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8317 -0.2217 5.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7844 -1.1167 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.4560 0.1350 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
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90188 1 0
M END
PDB for HMDB0302048 (Chakasaponin V)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -8.910 1.100 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.244 0.330 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.244 -1.210 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.910 -1.980 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.576 -1.210 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.576 0.330 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.243 1.100 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.243 -1.980 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.909 -1.210 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.909 0.330 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.909 3.410 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.243 2.640 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.575 1.100 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.575 2.640 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.242 3.410 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.242 0.330 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.908 1.100 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.908 2.640 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.908 5.720 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.242 4.950 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.426 3.410 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.426 4.950 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.577 1.100 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.244 1.870 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -11.577 -1.980 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -8.910 -3.520 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -12.911 -1.210 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -12.911 0.330 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -14.245 -1.980 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -14.245 -3.520 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -15.578 -1.210 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -16.912 -1.980 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 -7.576 1.870 0.000 0.00 0.00 H+0 HETATM 34 C UNK 0 -7.576 -2.750 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.831 -4.400 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.467 -5.896 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -11.309 -3.967 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.793 -4.455 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -6.211 -3.245 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.909 1.870 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.575 -0.440 0.000 0.00 0.00 C+0 HETATM 42 H UNK 0 -3.575 4.180 0.000 0.00 0.00 H+0 HETATM 43 C UNK 0 -2.242 1.870 0.000 0.00 0.00 C+0 HETATM 44 H UNK 0 -0.908 4.180 0.000 0.00 0.00 H+0 HETATM 45 C UNK 0 1.759 2.640 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.824 1.922 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.427 5.720 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.093 4.950 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 3.093 3.410 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 4.427 2.640 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.760 3.410 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.760 4.950 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 1.759 5.720 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 7.094 2.640 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 4.427 1.100 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 5.760 0.330 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 3.093 0.330 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 9.761 5.720 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.428 4.950 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 8.428 3.410 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 9.761 2.640 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 11.095 3.410 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 11.095 4.950 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 7.094 5.720 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 12.429 5.720 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 12.429 2.640 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 10.531 11.261 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 9.761 9.927 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 10.531 8.594 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 12.071 8.594 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.841 9.927 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.071 11.261 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 12.841 12.595 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 14.381 9.927 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 12.841 7.260 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 9.761 7.260 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -10.581 -6.960 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.989 -6.329 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -10.216 -8.456 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.575 -1.980 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 3.657 11.261 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 2.117 11.261 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 1.347 9.927 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 2.117 8.594 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 3.657 8.594 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 4.427 9.927 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 4.427 12.595 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 5.967 12.595 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 1.347 12.595 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -0.193 9.927 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 1.347 7.260 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 4.427 7.260 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 9.761 12.595 0.000 0.00 0.00 C+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 34 CONECT 6 1 7 5 33 CONECT 7 6 10 12 CONECT 8 5 9 39 CONECT 9 8 10 80 CONECT 10 9 13 7 40 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 14 16 41 CONECT 14 11 15 13 42 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 45 46 CONECT 22 19 21 53 CONECT 23 2 CONECT 24 2 CONECT 25 3 27 CONECT 26 4 35 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 CONECT 33 6 CONECT 34 5 38 CONECT 35 26 36 37 CONECT 36 35 77 78 CONECT 37 35 CONECT 38 34 CONECT 39 8 CONECT 40 10 CONECT 41 13 CONECT 42 14 CONECT 43 15 CONECT 44 18 CONECT 45 21 CONECT 46 21 CONECT 47 48 52 92 CONECT 48 47 49 53 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 52 54 CONECT 52 47 51 64 CONECT 53 22 48 CONECT 54 51 CONECT 55 50 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 59 63 76 CONECT 59 58 60 64 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 66 CONECT 63 58 62 65 CONECT 64 52 59 CONECT 65 63 CONECT 66 62 CONECT 67 68 72 93 CONECT 68 67 69 CONECT 69 68 70 76 CONECT 70 69 71 75 CONECT 71 70 72 74 CONECT 72 67 71 73 CONECT 73 72 CONECT 74 71 CONECT 75 70 CONECT 76 58 69 CONECT 77 36 79 CONECT 78 36 CONECT 79 77 CONECT 80 9 CONECT 81 82 86 87 CONECT 82 81 83 89 CONECT 83 82 84 90 CONECT 84 83 85 91 CONECT 85 84 86 92 CONECT 86 81 85 CONECT 87 81 88 CONECT 88 87 CONECT 89 82 CONECT 90 83 CONECT 91 84 CONECT 92 47 85 CONECT 93 67 MASTER 0 0 0 0 0 0 0 0 93 0 202 0 END 3D PDB for HMDB0302048 (Chakasaponin V)COMPND HMDB0302048 HETATM 1 C1 UNL 1 13.802 -1.372 2.893 1.00 0.00 C HETATM 2 C2 UNL 1 12.408 -1.235 2.393 1.00 0.00 C HETATM 3 C3 UNL 1 11.949 -0.056 2.013 1.00 0.00 C HETATM 4 C4 UNL 1 12.867 1.103 2.106 1.00 0.00 C HETATM 5 C5 UNL 1 10.605 0.131 1.519 1.00 0.00 C HETATM 6 O1 UNL 1 10.241 1.285 1.179 1.00 0.00 O HETATM 7 O2 UNL 1 9.669 -0.886 1.390 1.00 0.00 O HETATM 8 C6 UNL 1 8.354 -0.621 0.892 1.00 0.00 C HETATM 9 C7 UNL 1 8.137 -1.492 -0.304 1.00 0.00 C HETATM 10 O3 UNL 1 9.135 -1.494 -1.253 1.00 0.00 O HETATM 11 C8 UNL 1 9.953 -2.543 -1.563 1.00 0.00 C HETATM 12 O4 UNL 1 9.726 -3.572 -0.882 1.00 0.00 O HETATM 13 C9 UNL 1 10.994 -2.517 -2.573 1.00 0.00 C HETATM 14 C10 UNL 1 11.301 -1.330 -3.395 1.00 0.00 C HETATM 15 C11 UNL 1 11.714 -3.603 -2.778 1.00 0.00 C HETATM 16 C12 UNL 1 12.810 -3.699 -3.786 1.00 0.00 C HETATM 17 C13 UNL 1 6.737 -1.357 -0.861 1.00 0.00 C HETATM 18 C14 UNL 1 6.652 -2.548 -1.850 1.00 0.00 C HETATM 19 O5 UNL 1 7.583 -2.475 -2.847 1.00 0.00 O HETATM 20 C15 UNL 1 5.695 -1.606 0.185 1.00 0.00 C HETATM 21 C16 UNL 1 6.002 -1.316 1.594 1.00 0.00 C HETATM 22 C17 UNL 1 7.413 -1.029 1.967 1.00 0.00 C HETATM 23 C18 UNL 1 8.054 -2.190 2.749 1.00 0.00 C HETATM 24 C19 UNL 1 7.370 0.119 2.992 1.00 0.00 C HETATM 25 C20 UNL 1 4.415 -1.019 -0.307 1.00 0.00 C HETATM 26 C21 UNL 1 3.369 -1.790 -0.401 1.00 0.00 C HETATM 27 C22 UNL 1 2.028 -1.353 -0.876 1.00 0.00 C HETATM 28 C23 UNL 1 1.878 0.037 -0.348 1.00 0.00 C HETATM 29 C24 UNL 1 0.461 0.532 -0.380 1.00 0.00 C HETATM 30 C25 UNL 1 -0.314 0.239 -1.600 1.00 0.00 C HETATM 31 C26 UNL 1 -0.258 -0.255 0.743 1.00 0.00 C HETATM 32 C27 UNL 1 -1.662 0.157 0.950 1.00 0.00 C HETATM 33 C28 UNL 1 -1.996 1.605 0.825 1.00 0.00 C HETATM 34 O6 UNL 1 -3.172 1.825 0.057 1.00 0.00 O HETATM 35 C29 UNL 1 -4.237 2.255 0.794 1.00 0.00 C HETATM 36 O7 UNL 1 -4.528 3.589 0.415 1.00 0.00 O HETATM 37 C30 UNL 1 -5.378 4.169 1.331 1.00 0.00 C HETATM 38 C31 UNL 1 -4.654 5.221 2.065 1.00 0.00 C HETATM 39 O8 UNL 1 -5.175 5.923 2.971 1.00 0.00 O HETATM 40 O9 UNL 1 -3.318 5.492 1.780 1.00 0.00 O HETATM 41 C32 UNL 1 -6.028 3.228 2.294 1.00 0.00 C HETATM 42 O10 UNL 1 -7.150 3.923 2.813 1.00 0.00 O HETATM 43 C33 UNL 1 -6.495 1.929 1.657 1.00 0.00 C HETATM 44 O11 UNL 1 -6.573 0.878 2.530 1.00 0.00 O HETATM 45 C34 UNL 1 -7.830 0.385 2.739 1.00 0.00 C HETATM 46 O12 UNL 1 -8.152 0.575 4.078 1.00 0.00 O HETATM 47 C35 UNL 1 -8.043 -0.559 4.848 1.00 0.00 C HETATM 48 C36 UNL 1 -6.911 -1.466 4.448 1.00 0.00 C HETATM 49 O13 UNL 1 -5.689 -0.850 4.572 1.00 0.00 O HETATM 50 C37 UNL 1 -7.123 -2.011 3.053 1.00 0.00 C HETATM 51 O14 UNL 1 -5.900 -2.182 2.432 1.00 0.00 O HETATM 52 C38 UNL 1 -8.017 -1.067 2.323 1.00 0.00 C HETATM 53 O15 UNL 1 -9.387 -1.318 2.570 1.00 0.00 O HETATM 54 C39 UNL 1 -10.111 -1.562 1.431 1.00 0.00 C HETATM 55 O16 UNL 1 -11.073 -0.558 1.326 1.00 0.00 O HETATM 56 C40 UNL 1 -11.521 -0.438 0.015 1.00 0.00 C HETATM 57 C41 UNL 1 -10.390 0.177 -0.795 1.00 0.00 C HETATM 58 C42 UNL 1 -11.843 -1.838 -0.522 1.00 0.00 C HETATM 59 O17 UNL 1 -12.847 -1.819 -1.460 1.00 0.00 O HETATM 60 C43 UNL 1 -12.131 -2.707 0.673 1.00 0.00 C HETATM 61 O18 UNL 1 -12.672 -3.914 0.251 1.00 0.00 O HETATM 62 C44 UNL 1 -10.812 -2.900 1.423 1.00 0.00 C HETATM 63 O19 UNL 1 -10.099 -3.877 0.746 1.00 0.00 O HETATM 64 C45 UNL 1 -5.539 1.523 0.528 1.00 0.00 C HETATM 65 O20 UNL 1 -6.013 1.993 -0.694 1.00 0.00 O HETATM 66 C46 UNL 1 -6.093 1.059 -1.692 1.00 0.00 C HETATM 67 O21 UNL 1 -7.410 0.821 -2.078 1.00 0.00 O HETATM 68 C47 UNL 1 -7.524 -0.038 -3.137 1.00 0.00 C HETATM 69 C48 UNL 1 -7.073 -1.459 -2.817 1.00 0.00 C HETATM 70 O22 UNL 1 -7.215 -2.272 -3.939 1.00 0.00 O HETATM 71 C49 UNL 1 -6.818 0.470 -4.383 1.00 0.00 C HETATM 72 O23 UNL 1 -5.998 -0.525 -4.926 1.00 0.00 O HETATM 73 C50 UNL 1 -5.993 1.682 -4.111 1.00 0.00 C HETATM 74 O24 UNL 1 -5.067 1.849 -5.143 1.00 0.00 O HETATM 75 C51 UNL 1 -5.215 1.466 -2.829 1.00 0.00 C HETATM 76 O25 UNL 1 -4.623 2.724 -2.556 1.00 0.00 O HETATM 77 C52 UNL 1 -0.920 2.528 0.411 1.00 0.00 C HETATM 78 C53 UNL 1 -1.425 3.339 -0.765 1.00 0.00 C HETATM 79 C54 UNL 1 -0.693 3.591 1.509 1.00 0.00 C HETATM 80 C55 UNL 1 0.417 1.924 0.142 1.00 0.00 C HETATM 81 C56 UNL 1 1.381 2.855 -0.534 1.00 0.00 C HETATM 82 C57 UNL 1 2.764 2.257 -0.233 1.00 0.00 C HETATM 83 C58 UNL 1 2.938 0.901 -0.947 1.00 0.00 C HETATM 84 C59 UNL 1 2.689 1.232 -2.403 1.00 0.00 C HETATM 85 C60 UNL 1 4.305 0.396 -0.717 1.00 0.00 C HETATM 86 C61 UNL 1 5.065 1.352 0.162 1.00 0.00 C HETATM 87 C62 UNL 1 5.196 0.353 -1.985 1.00 0.00 C HETATM 88 O26 UNL 1 5.350 1.612 -2.553 1.00 0.00 O HETATM 89 C63 UNL 1 6.561 -0.159 -1.721 1.00 0.00 C HETATM 90 O27 UNL 1 7.381 0.933 -1.380 1.00 0.00 O HETATM 91 H1 UNL 1 13.890 -2.242 3.564 1.00 0.00 H HETATM 92 H2 UNL 1 14.101 -0.462 3.452 1.00 0.00 H HETATM 93 H3 UNL 1 14.448 -1.568 2.014 1.00 0.00 H HETATM 94 H4 UNL 1 11.744 -2.078 2.325 1.00 0.00 H HETATM 95 H5 UNL 1 13.862 0.888 1.665 1.00 0.00 H HETATM 96 H6 UNL 1 12.415 1.981 1.574 1.00 0.00 H HETATM 97 H7 UNL 1 13.043 1.421 3.168 1.00 0.00 H HETATM 98 H8 UNL 1 8.329 0.450 0.687 1.00 0.00 H HETATM 99 H9 UNL 1 8.144 -2.543 0.130 1.00 0.00 H HETATM 100 H10 UNL 1 11.180 -1.542 -4.481 1.00 0.00 H HETATM 101 H11 UNL 1 12.295 -0.942 -3.153 1.00 0.00 H HETATM 102 H12 UNL 1 10.541 -0.560 -3.137 1.00 0.00 H HETATM 103 H13 UNL 1 11.525 -4.512 -2.191 1.00 0.00 H HETATM 104 H14 UNL 1 12.472 -4.311 -4.673 1.00 0.00 H HETATM 105 H15 UNL 1 13.126 -2.702 -4.131 1.00 0.00 H HETATM 106 H16 UNL 1 13.674 -4.233 -3.373 1.00 0.00 H HETATM 107 H17 UNL 1 6.868 -3.491 -1.266 1.00 0.00 H HETATM 108 H18 UNL 1 5.608 -2.676 -2.200 1.00 0.00 H HETATM 109 H19 UNL 1 7.201 -2.491 -3.766 1.00 0.00 H HETATM 110 H20 UNL 1 5.558 -2.744 0.195 1.00 0.00 H HETATM 111 H21 UNL 1 5.279 -0.550 1.980 1.00 0.00 H HETATM 112 H22 UNL 1 5.708 -2.163 2.312 1.00 0.00 H HETATM 113 H23 UNL 1 8.320 -3.025 2.104 1.00 0.00 H HETATM 114 H24 UNL 1 7.261 -2.539 3.450 1.00 0.00 H HETATM 115 H25 UNL 1 8.960 -1.841 3.280 1.00 0.00 H HETATM 116 H26 UNL 1 8.224 0.041 3.703 1.00 0.00 H HETATM 117 H27 UNL 1 7.294 1.099 2.511 1.00 0.00 H HETATM 118 H28 UNL 1 6.454 -0.021 3.609 1.00 0.00 H HETATM 119 H29 UNL 1 3.427 -2.861 -0.117 1.00 0.00 H HETATM 120 H30 UNL 1 1.229 -2.055 -0.594 1.00 0.00 H HETATM 121 H31 UNL 1 2.006 -1.375 -2.010 1.00 0.00 H HETATM 122 H32 UNL 1 2.137 -0.022 0.756 1.00 0.00 H HETATM 123 H33 UNL 1 -1.267 -0.359 -1.426 1.00 0.00 H HETATM 124 H34 UNL 1 -0.686 1.114 -2.168 1.00 0.00 H HETATM 125 H35 UNL 1 0.244 -0.464 -2.254 1.00 0.00 H HETATM 126 H36 UNL 1 -0.232 -1.329 0.589 1.00 0.00 H HETATM 127 H37 UNL 1 0.321 -0.003 1.679 1.00 0.00 H HETATM 128 H38 UNL 1 -1.953 -0.280 1.957 1.00 0.00 H HETATM 129 H39 UNL 1 -2.364 -0.402 0.262 1.00 0.00 H HETATM 130 H40 UNL 1 -2.331 1.901 1.870 1.00 0.00 H HETATM 131 H41 UNL 1 -4.015 2.339 1.883 1.00 0.00 H HETATM 132 H42 UNL 1 -6.187 4.702 0.753 1.00 0.00 H HETATM 133 H43 UNL 1 -2.987 6.450 1.644 1.00 0.00 H HETATM 134 H44 UNL 1 -5.390 3.053 3.180 1.00 0.00 H HETATM 135 H45 UNL 1 -7.770 4.070 2.054 1.00 0.00 H HETATM 136 H46 UNL 1 -7.517 2.157 1.268 1.00 0.00 H HETATM 137 H47 UNL 1 -8.619 0.940 2.150 1.00 0.00 H HETATM 138 H48 UNL 1 -7.832 -0.222 5.896 1.00 0.00 H HETATM 139 H49 UNL 1 -8.991 -1.138 4.908 1.00 0.00 H HETATM 140 H50 UNL 1 -6.934 -2.335 5.155 1.00 0.00 H HETATM 141 H51 UNL 1 -4.995 -1.402 4.104 1.00 0.00 H HETATM 142 H52 UNL 1 -7.641 -3.001 3.126 1.00 0.00 H HETATM 143 H53 UNL 1 -5.662 -3.108 2.237 1.00 0.00 H HETATM 144 H54 UNL 1 -7.784 -1.117 1.235 1.00 0.00 H HETATM 145 H55 UNL 1 -9.410 -1.511 0.565 1.00 0.00 H HETATM 146 H56 UNL 1 -12.456 0.135 -0.047 1.00 0.00 H HETATM 147 H57 UNL 1 -9.495 0.393 -0.164 1.00 0.00 H HETATM 148 H58 UNL 1 -10.097 -0.553 -1.581 1.00 0.00 H HETATM 149 H59 UNL 1 -10.748 1.125 -1.224 1.00 0.00 H HETATM 150 H60 UNL 1 -10.913 -2.216 -1.005 1.00 0.00 H HETATM 151 H61 UNL 1 -13.678 -2.239 -1.126 1.00 0.00 H HETATM 152 H62 UNL 1 -12.827 -2.198 1.379 1.00 0.00 H HETATM 153 H63 UNL 1 -12.880 -4.531 0.984 1.00 0.00 H HETATM 154 H64 UNL 1 -11.085 -3.237 2.453 1.00 0.00 H HETATM 155 H65 UNL 1 -10.231 -4.790 1.143 1.00 0.00 H HETATM 156 H66 UNL 1 -5.299 0.458 0.526 1.00 0.00 H HETATM 157 H67 UNL 1 -5.712 0.094 -1.280 1.00 0.00 H HETATM 158 H68 UNL 1 -8.600 -0.120 -3.393 1.00 0.00 H HETATM 159 H69 UNL 1 -6.006 -1.485 -2.526 1.00 0.00 H HETATM 160 H70 UNL 1 -7.657 -1.895 -2.006 1.00 0.00 H HETATM 161 H71 UNL 1 -6.435 -2.875 -4.005 1.00 0.00 H HETATM 162 H72 UNL 1 -7.562 0.761 -5.181 1.00 0.00 H HETATM 163 H73 UNL 1 -5.910 -0.322 -5.898 1.00 0.00 H HETATM 164 H74 UNL 1 -6.593 2.605 -3.973 1.00 0.00 H HETATM 165 H75 UNL 1 -5.415 2.488 -5.808 1.00 0.00 H HETATM 166 H76 UNL 1 -4.350 0.771 -2.978 1.00 0.00 H HETATM 167 H77 UNL 1 -5.383 3.304 -2.261 1.00 0.00 H HETATM 168 H78 UNL 1 -1.985 4.227 -0.367 1.00 0.00 H HETATM 169 H79 UNL 1 -2.173 2.789 -1.365 1.00 0.00 H HETATM 170 H80 UNL 1 -0.658 3.737 -1.419 1.00 0.00 H HETATM 171 H81 UNL 1 -1.510 3.479 2.265 1.00 0.00 H HETATM 172 H82 UNL 1 -0.642 4.604 1.111 1.00 0.00 H HETATM 173 H83 UNL 1 0.241 3.344 2.079 1.00 0.00 H HETATM 174 H84 UNL 1 0.881 1.812 1.185 1.00 0.00 H HETATM 175 H85 UNL 1 1.223 3.086 -1.565 1.00 0.00 H HETATM 176 H86 UNL 1 1.375 3.797 0.096 1.00 0.00 H HETATM 177 H87 UNL 1 2.672 2.052 0.863 1.00 0.00 H HETATM 178 H88 UNL 1 3.469 3.010 -0.529 1.00 0.00 H HETATM 179 H89 UNL 1 2.948 0.443 -3.108 1.00 0.00 H HETATM 180 H90 UNL 1 1.609 1.438 -2.614 1.00 0.00 H HETATM 181 H91 UNL 1 3.147 2.225 -2.593 1.00 0.00 H HETATM 182 H92 UNL 1 4.571 1.725 1.043 1.00 0.00 H HETATM 183 H93 UNL 1 6.059 1.032 0.463 1.00 0.00 H HETATM 184 H94 UNL 1 5.283 2.243 -0.503 1.00 0.00 H HETATM 185 H95 UNL 1 4.741 -0.301 -2.760 1.00 0.00 H HETATM 186 H96 UNL 1 6.244 1.981 -2.515 1.00 0.00 H HETATM 187 H97 UNL 1 6.970 -0.397 -2.764 1.00 0.00 H HETATM 188 H98 UNL 1 8.287 0.861 -1.699 1.00 0.00 H CONECT 1 2 91 92 93 CONECT 2 3 3 94 CONECT 3 4 5 CONECT 4 95 96 97 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 22 98 CONECT 9 10 17 99 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 15 15 CONECT 14 100 101 102 CONECT 15 16 103 CONECT 16 104 105 106 CONECT 17 18 20 89 CONECT 18 19 107 108 CONECT 19 109 CONECT 20 21 25 110 CONECT 21 22 111 112 CONECT 22 23 24 CONECT 23 113 114 115 CONECT 24 116 117 118 CONECT 25 26 26 85 CONECT 26 27 119 CONECT 27 28 120 121 CONECT 28 29 83 122 CONECT 29 30 31 80 CONECT 30 123 124 125 CONECT 31 32 126 127 CONECT 32 33 128 129 CONECT 33 34 77 130 CONECT 34 35 CONECT 35 36 64 131 CONECT 36 37 CONECT 37 38 41 132 CONECT 38 39 39 40 CONECT 40 133 CONECT 41 42 43 134 CONECT 42 135 CONECT 43 44 64 136 CONECT 44 45 CONECT 45 46 52 137 CONECT 46 47 CONECT 47 48 138 139 CONECT 48 49 50 140 CONECT 49 141 CONECT 50 51 52 142 CONECT 51 143 CONECT 52 53 144 CONECT 53 54 CONECT 54 55 62 145 CONECT 55 56 CONECT 56 57 58 146 CONECT 57 147 148 149 CONECT 58 59 60 150 CONECT 59 151 CONECT 60 61 62 152 CONECT 61 153 CONECT 62 63 154 CONECT 63 155 CONECT 64 65 156 CONECT 65 66 CONECT 66 67 75 157 CONECT 67 68 CONECT 68 69 71 158 CONECT 69 70 159 160 CONECT 70 161 CONECT 71 72 73 162 CONECT 72 163 CONECT 73 74 75 164 CONECT 74 165 CONECT 75 76 166 CONECT 76 167 CONECT 77 78 79 80 CONECT 78 168 169 170 CONECT 79 171 172 173 CONECT 80 81 174 CONECT 81 82 175 176 CONECT 82 83 177 178 CONECT 83 84 85 CONECT 84 179 180 181 CONECT 85 86 87 CONECT 86 182 183 184 CONECT 87 88 89 185 CONECT 88 186 CONECT 89 90 187 CONECT 90 188 END SMILES for HMDB0302048 (Chakasaponin V)OC[C@H]1O[C@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C(\C)=C\C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI for HMDB0302048 (Chakasaponin V)InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13+,26-14+/t27-,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55+,56-,57?,60-,61+,62-,63-/m0/s1 3D Structure for HMDB0302048 (Chakasaponin V) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H98O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1287.436 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1286.62954793 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,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]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C(\C)=C\C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13+,26-14+/t27-,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55+,56-,57?,60-,61+,62-,63-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DEKODVOGMCTSPQ-NLCPZRSPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB001793 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59696255 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
