Showing metabocard for Simonin III (HMDB0029976)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:33:56 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0029976 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Simonin III | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Simonin III belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Simonin III is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, simonin III has been detected, but not quantified in, potato and root vegetables. This could make simonin III a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0029976 (Simonin III)Mrv0541 05061304572D 87 92 0 0 0 0 999 V2000 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1986 -3.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 22 1 0 0 0 0 26 14 1 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 31 27 1 0 0 0 0 32 28 1 0 0 0 0 33 29 1 0 0 0 0 34 4 1 0 0 0 0 34 12 1 0 0 0 0 35 5 1 0 0 0 0 36 6 1 0 0 0 0 37 7 1 0 0 0 0 38 8 1 0 0 0 0 39 9 1 0 0 0 0 40 30 1 0 0 0 0 40 31 1 0 0 0 0 41 32 1 0 0 0 0 42 33 1 0 0 0 0 43 35 1 0 0 0 0 44 36 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 48 45 1 0 0 0 0 49 47 1 0 0 0 0 51 37 1 0 0 0 0 51 47 1 0 0 0 0 52 38 1 0 0 0 0 52 50 1 0 0 0 0 53 39 1 0 0 0 0 54 46 1 0 0 0 0 55 50 1 0 0 0 0 56 53 1 0 0 0 0 57 56 1 0 0 0 0 58 34 1 0 0 0 0 59 48 1 0 0 0 0 60 49 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 63 57 1 0 0 0 0 64 41 2 0 0 0 0 65 42 2 0 0 0 0 66 43 1 0 0 0 0 67 44 1 0 0 0 0 68 45 1 0 0 0 0 69 46 1 0 0 0 0 70 47 1 0 0 0 0 71 48 1 0 0 0 0 72 49 1 0 0 0 0 73 50 1 0 0 0 0 74 58 2 0 0 0 0 75 35 1 0 0 0 0 75 59 1 0 0 0 0 76 36 1 0 0 0 0 76 61 1 0 0 0 0 77 37 1 0 0 0 0 77 60 1 0 0 0 0 78 38 1 0 0 0 0 78 62 1 0 0 0 0 79 39 1 0 0 0 0 79 63 1 0 0 0 0 80 40 1 0 0 0 0 80 61 1 0 0 0 0 81 41 1 0 0 0 0 81 51 1 0 0 0 0 82 42 1 0 0 0 0 82 55 1 0 0 0 0 83 57 1 0 0 0 0 83 58 1 0 0 0 0 84 52 1 0 0 0 0 84 63 1 0 0 0 0 85 53 1 0 0 0 0 85 60 1 0 0 0 0 86 54 1 0 0 0 0 86 62 1 0 0 0 0 87 56 1 0 0 0 0 87 59 1 0 0 0 0 M END 3D MOL for HMDB0029976 (Simonin III)HMDB0029976
RDKit 3D
Simonin III
197202 0 0 0 0 0 0 0 0999 V2000
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2.4338 -0.5487 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8669 -2.5287 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7296 -3.6530 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -5.1460 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6257 -3.7001 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3692 -5.0432 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 -1.7916 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5581 -1.8614 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 -1.8665 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 0.1059 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 3.4779 3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 1.9749 7.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 1.1377 7.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 0.3231 6.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 0.2921 8.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 3.4330 7.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 4.1886 8.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 3.3187 10.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 3.0666 9.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2423 1.6984 9.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 4.9382 4.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 6.2554 5.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 6.4287 7.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 5.8358 7.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 7.0863 8.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 7.6128 7.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 8.6563 7.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 9.4301 7.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0520 9.7875 5.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 7.8900 7.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 8.4659 4.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 8.2643 4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 5.3883 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 7.9535 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 6.0723 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 8.0451 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
36 42 1 0
42 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
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
34 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
25 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
64 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
19 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
86 15 1 0
72 21 1 0
82 74 1 0
55 27 1 0
54 31 1 0
62 33 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
3 93 1 0
3 94 1 0
4 95 1 0
4 96 1 0
5 97 1 0
5 98 1 0
6 99 1 0
6100 1 0
7101 1 0
7102 1 0
8103 1 0
8104 1 0
9105 1 0
9106 1 0
10107 1 0
10108 1 0
11109 1 0
11110 1 0
15111 1 0
16112 1 0
17113 1 0
17114 1 0
17115 1 0
19116 1 0
21117 1 0
22118 1 0
23119 1 0
23120 1 0
23121 1 0
25122 1 0
27123 1 0
28124 1 0
29125 1 0
29126 1 0
29127 1 0
31128 1 0
33129 1 0
34130 1 0
36131 1 0
37132 1 0
37133 1 0
38134 1 0
38135 1 0
39136 1 0
39137 1 0
40138 1 0
40139 1 0
41140 1 0
41141 1 0
41142 1 0
42143 1 0
42144 1 0
43145 1 0
43146 1 0
44147 1 0
44148 1 0
45149 1 0
45150 1 0
46151 1 0
46152 1 0
47153 1 0
47154 1 0
48155 1 0
48156 1 0
49157 1 0
49158 1 0
50159 1 0
50160 1 0
54161 1 0
55162 1 0
56163 1 0
58164 1 0
59165 1 0
59166 1 0
59167 1 0
60168 1 0
61169 1 0
62170 1 0
63171 1 0
64172 1 0
68173 1 0
69174 1 0
69175 1 0
69176 1 0
70177 1 0
70178 1 0
71179 1 0
71180 1 0
71181 1 0
72182 1 0
74183 1 0
76184 1 0
77185 1 0
77186 1 0
77187 1 0
78188 1 0
79189 1 0
80190 1 0
81191 1 0
82192 1 0
83193 1 0
84194 1 0
85195 1 0
86196 1 0
87197 1 0
M END
3D SDF for HMDB0029976 (Simonin III)
Mrv0541 05061304572D
87 92 0 0 0 0 999 V2000
12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1986 -3.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
11 2 1 0 0 0 0
12 3 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
26 14 1 0 0 0 0
27 23 1 0 0 0 0
28 24 1 0 0 0 0
29 25 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 4 1 0 0 0 0
34 12 1 0 0 0 0
35 5 1 0 0 0 0
36 6 1 0 0 0 0
37 7 1 0 0 0 0
38 8 1 0 0 0 0
39 9 1 0 0 0 0
40 30 1 0 0 0 0
40 31 1 0 0 0 0
41 32 1 0 0 0 0
42 33 1 0 0 0 0
43 35 1 0 0 0 0
44 36 1 0 0 0 0
45 43 1 0 0 0 0
46 44 1 0 0 0 0
48 45 1 0 0 0 0
49 47 1 0 0 0 0
51 37 1 0 0 0 0
51 47 1 0 0 0 0
52 38 1 0 0 0 0
52 50 1 0 0 0 0
53 39 1 0 0 0 0
54 46 1 0 0 0 0
55 50 1 0 0 0 0
56 53 1 0 0 0 0
57 56 1 0 0 0 0
58 34 1 0 0 0 0
59 48 1 0 0 0 0
60 49 1 0 0 0 0
61 54 1 0 0 0 0
62 55 1 0 0 0 0
63 57 1 0 0 0 0
64 41 2 0 0 0 0
65 42 2 0 0 0 0
66 43 1 0 0 0 0
67 44 1 0 0 0 0
68 45 1 0 0 0 0
69 46 1 0 0 0 0
70 47 1 0 0 0 0
71 48 1 0 0 0 0
72 49 1 0 0 0 0
73 50 1 0 0 0 0
74 58 2 0 0 0 0
75 35 1 0 0 0 0
75 59 1 0 0 0 0
76 36 1 0 0 0 0
76 61 1 0 0 0 0
77 37 1 0 0 0 0
77 60 1 0 0 0 0
78 38 1 0 0 0 0
78 62 1 0 0 0 0
79 39 1 0 0 0 0
79 63 1 0 0 0 0
80 40 1 0 0 0 0
80 61 1 0 0 0 0
81 41 1 0 0 0 0
81 51 1 0 0 0 0
82 42 1 0 0 0 0
82 55 1 0 0 0 0
83 57 1 0 0 0 0
83 58 1 0 0 0 0
84 52 1 0 0 0 0
84 63 1 0 0 0 0
85 53 1 0 0 0 0
85 60 1 0 0 0 0
86 54 1 0 0 0 0
86 62 1 0 0 0 0
87 56 1 0 0 0 0
87 59 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029976
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3
> <INCHI_KEY>
GHVUZHWERYBEGZ-UHFFFAOYSA-N
> <FORMULA>
C63H110O24
> <MOLECULAR_WEIGHT>
1251.5331
> <EXACT_MASS>
1250.738704448
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
137.54654663248735
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate
> <ALOGPS_LOGP>
4.20
> <JCHEM_LOGP>
9.186702423333331
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.302466796247497
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.846847575407448
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517
> <JCHEM_POLAR_SURFACE_AREA>
333.0400000000001
> <JCHEM_REFRACTIVITY>
307.7501999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0029976 (Simonin III)HMDB0029976
RDKit 3D
Simonin III
197202 0 0 0 0 0 0 0 0999 V2000
1.2257 -5.7832 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 -6.2856 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -5.1276 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -4.3971 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 -3.2544 -2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 -2.2975 -3.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 -1.1561 -3.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -0.7031 -4.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0116 0.5172 -4.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.7813 -4.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 2.9386 -4.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8649 4.2333 -3.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7699 5.2091 -4.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 4.5026 -2.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 5.7966 -2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 5.6769 -1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 7.0156 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 4.9358 -0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 5.6045 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4018 4.7230 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 4.9101 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 3.8029 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 4.2217 3.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 2.5906 2.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 2.4768 2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 1.1501 3.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 0.5427 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 -0.0322 2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 1.0767 1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 -1.1848 1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 -1.2156 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 -2.2626 -0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 -2.7241 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -4.0248 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 -4.0773 -2.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 -5.1082 -3.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1416 -6.1746 -3.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 -6.9591 -2.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -7.7172 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 -8.4929 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4601 -9.5004 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 -4.6817 -4.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 -5.2146 -5.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 -4.3284 -6.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 -4.4054 -5.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8791 -3.1095 -6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 -2.8128 -5.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 -1.4011 -4.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -1.1622 -3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -0.1387 -2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 -0.3418 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2273 -0.3216 -0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0029976 (Simonin III)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 22.673 -5.390 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 33.342 14.630 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 49.346 6.930 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 49.346 3.850 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 44.011 -5.390 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 33.342 3.850 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 38.677 -2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 41.344 2.310 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 41.344 -0.770 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 24.006 -4.620 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 34.676 13.860 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 48.013 6.160 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 25.340 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 34.676 12.320 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 26.674 -4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 28.007 -5.390 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 29.341 -4.620 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 30.675 -5.390 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 41.344 13.090 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 40.010 13.860 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 32.008 -4.620 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 42.678 13.860 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 38.677 13.090 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 33.342 -5.390 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 44.011 13.090 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 36.009 11.550 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 38.677 11.550 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 34.676 -4.620 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 44.011 11.550 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 36.009 10.010 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 37.343 10.780 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 36.009 -5.390 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 42.678 10.780 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 48.013 4.620 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 45.345 -4.620 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 34.676 4.620 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 40.010 -3.080 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 41.344 3.850 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 42.678 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 37.343 9.240 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 37.343 -4.620 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 42.678 9.240 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 46.679 -5.390 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 36.009 3.850 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 48.013 -4.620 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 37.343 4.620 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 41.344 -5.390 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 48.013 -3.080 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 42.678 -4.620 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 42.678 6.160 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 40.010 -4.620 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 42.678 4.620 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 44.011 -0.770 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 37.343 6.160 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 41.344 6.930 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 45.345 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 45.345 1.540 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 46.679 3.850 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 46.679 -2.310 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 42.678 -3.080 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 36.009 6.930 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 40.010 6.160 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 44.011 2.310 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 37.343 -3.080 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 44.011 8.470 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 46.679 -6.930 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 36.009 2.310 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 49.346 -5.390 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 38.677 3.850 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 41.344 -6.930 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 49.346 -2.310 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 43.304 -6.027 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 44.011 6.930 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 45.345 4.620 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 45.345 -3.080 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 34.676 6.160 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 41.344 -2.310 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 40.010 4.620 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 42.678 1.540 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 36.009 8.470 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 38.677 -5.390 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 41.344 8.470 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 46.679 2.310 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 44.011 3.850 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 44.011 -2.310 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 38.677 6.930 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 46.679 -0.770 0.000 0.00 0.00 O+0 CONECT 1 10 CONECT 2 11 CONECT 3 12 CONECT 4 34 CONECT 5 35 CONECT 6 36 CONECT 7 37 CONECT 8 38 CONECT 9 39 CONECT 10 1 13 CONECT 11 2 14 CONECT 12 3 34 CONECT 13 10 15 CONECT 14 11 26 CONECT 15 13 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 21 CONECT 19 20 22 CONECT 20 19 23 CONECT 21 18 24 CONECT 22 19 25 CONECT 23 20 27 CONECT 24 21 28 CONECT 25 22 29 CONECT 26 14 30 CONECT 27 23 31 CONECT 28 24 32 CONECT 29 25 33 CONECT 30 26 40 CONECT 31 27 40 CONECT 32 28 41 CONECT 33 29 42 CONECT 34 4 12 58 CONECT 35 5 43 75 CONECT 36 6 44 76 CONECT 37 7 51 77 CONECT 38 8 52 78 CONECT 39 9 53 79 CONECT 40 30 31 80 CONECT 41 32 64 81 CONECT 42 33 65 82 CONECT 43 35 45 66 CONECT 44 36 46 67 CONECT 45 43 48 68 CONECT 46 44 54 69 CONECT 47 49 51 70 CONECT 48 45 59 71 CONECT 49 47 60 72 CONECT 50 52 55 73 CONECT 51 37 47 81 CONECT 52 38 50 84 CONECT 53 39 56 85 CONECT 54 46 61 86 CONECT 55 50 62 82 CONECT 56 53 57 87 CONECT 57 56 63 83 CONECT 58 34 74 83 CONECT 59 48 75 87 CONECT 60 49 77 85 CONECT 61 54 76 80 CONECT 62 55 78 86 CONECT 63 57 79 84 CONECT 64 41 CONECT 65 42 CONECT 66 43 CONECT 67 44 CONECT 68 45 CONECT 69 46 CONECT 70 47 CONECT 71 48 CONECT 72 49 CONECT 73 50 CONECT 74 58 CONECT 75 35 59 CONECT 76 36 61 CONECT 77 37 60 CONECT 78 38 62 CONECT 79 39 63 CONECT 80 40 61 CONECT 81 41 51 CONECT 82 42 55 CONECT 83 57 58 CONECT 84 52 63 CONECT 85 53 60 CONECT 86 54 62 CONECT 87 56 59 MASTER 0 0 0 0 0 0 0 0 87 0 184 0 END 3D PDB for HMDB0029976 (Simonin III)COMPND HMDB0029976 HETATM 1 C1 UNL 1 1.226 -5.783 1.056 1.00 0.00 C HETATM 2 C2 UNL 1 2.035 -6.286 -0.120 1.00 0.00 C HETATM 3 C3 UNL 1 2.440 -5.128 -0.971 1.00 0.00 C HETATM 4 C4 UNL 1 1.145 -4.397 -1.486 1.00 0.00 C HETATM 5 C5 UNL 1 1.626 -3.254 -2.330 1.00 0.00 C HETATM 6 C6 UNL 1 0.947 -2.298 -3.038 1.00 0.00 C HETATM 7 C7 UNL 1 0.076 -1.156 -3.121 1.00 0.00 C HETATM 8 C8 UNL 1 -0.183 -0.703 -4.591 1.00 0.00 C HETATM 9 C9 UNL 1 -1.012 0.517 -4.644 1.00 0.00 C HETATM 10 C10 UNL 1 -0.398 1.781 -4.092 1.00 0.00 C HETATM 11 C11 UNL 1 -1.399 2.939 -4.231 1.00 0.00 C HETATM 12 C12 UNL 1 -0.865 4.233 -3.818 1.00 0.00 C HETATM 13 O1 UNL 1 -0.770 5.209 -4.657 1.00 0.00 O HETATM 14 O2 UNL 1 -0.435 4.503 -2.546 1.00 0.00 O HETATM 15 C13 UNL 1 0.074 5.797 -2.196 1.00 0.00 C HETATM 16 C14 UNL 1 1.557 5.677 -1.906 1.00 0.00 C HETATM 17 C15 UNL 1 2.234 7.016 -1.855 1.00 0.00 C HETATM 18 O3 UNL 1 1.654 4.936 -0.771 1.00 0.00 O HETATM 19 C16 UNL 1 1.349 5.604 0.411 1.00 0.00 C HETATM 20 O4 UNL 1 1.402 4.723 1.440 1.00 0.00 O HETATM 21 C17 UNL 1 2.165 4.910 2.522 1.00 0.00 C HETATM 22 C18 UNL 1 3.224 3.803 2.670 1.00 0.00 C HETATM 23 C19 UNL 1 4.336 4.222 3.599 1.00 0.00 C HETATM 24 O5 UNL 1 2.685 2.591 2.977 1.00 0.00 O HETATM 25 C20 UNL 1 1.302 2.477 2.843 1.00 0.00 C HETATM 26 O6 UNL 1 1.003 1.150 3.155 1.00 0.00 O HETATM 27 C21 UNL 1 0.533 0.543 2.001 1.00 0.00 C HETATM 28 C22 UNL 1 -0.880 -0.032 2.161 1.00 0.00 C HETATM 29 C23 UNL 1 -1.824 1.077 1.850 1.00 0.00 C HETATM 30 O7 UNL 1 -1.043 -1.185 1.471 1.00 0.00 O HETATM 31 C24 UNL 1 -0.425 -1.216 0.180 1.00 0.00 C HETATM 32 O8 UNL 1 -0.929 -2.263 -0.429 1.00 0.00 O HETATM 33 C25 UNL 1 -2.112 -2.724 -0.676 1.00 0.00 C HETATM 34 C26 UNL 1 -2.320 -4.025 -1.408 1.00 0.00 C HETATM 35 O9 UNL 1 -2.576 -4.077 -2.730 1.00 0.00 O HETATM 36 C27 UNL 1 -2.134 -5.108 -3.517 1.00 0.00 C HETATM 37 C28 UNL 1 -3.142 -6.175 -3.882 1.00 0.00 C HETATM 38 C29 UNL 1 -3.766 -6.959 -2.796 1.00 0.00 C HETATM 39 C30 UNL 1 -2.773 -7.717 -1.941 1.00 0.00 C HETATM 40 C31 UNL 1 -3.487 -8.493 -0.853 1.00 0.00 C HETATM 41 C32 UNL 1 -4.460 -9.500 -1.426 1.00 0.00 C HETATM 42 C33 UNL 1 -1.548 -4.682 -4.888 1.00 0.00 C HETATM 43 C34 UNL 1 -0.199 -5.215 -5.240 1.00 0.00 C HETATM 44 C35 UNL 1 0.630 -4.328 -6.175 1.00 0.00 C HETATM 45 C36 UNL 1 2.129 -4.405 -5.974 1.00 0.00 C HETATM 46 C37 UNL 1 2.879 -3.109 -6.128 1.00 0.00 C HETATM 47 C38 UNL 1 4.007 -2.813 -5.172 1.00 0.00 C HETATM 48 C39 UNL 1 4.155 -1.401 -4.671 1.00 0.00 C HETATM 49 C40 UNL 1 4.353 -1.162 -3.200 1.00 0.00 C HETATM 50 C41 UNL 1 3.434 -0.139 -2.570 1.00 0.00 C HETATM 51 C42 UNL 1 3.068 -0.342 -1.127 1.00 0.00 C HETATM 52 O10 UNL 1 4.227 -0.322 -0.515 1.00 0.00 O HETATM 53 O11 UNL 1 1.879 -0.510 -0.529 1.00 0.00 O HETATM 54 C43 UNL 1 1.087 -1.190 0.318 1.00 0.00 C HETATM 55 C44 UNL 1 1.363 -0.689 1.769 1.00 0.00 C HETATM 56 O12 UNL 1 0.925 -1.646 2.682 1.00 0.00 O HETATM 57 O13 UNL 1 -3.543 -4.520 -0.824 1.00 0.00 O HETATM 58 C45 UNL 1 -4.622 -3.766 -1.200 1.00 0.00 C HETATM 59 C46 UNL 1 -5.870 -4.437 -0.702 1.00 0.00 C HETATM 60 C47 UNL 1 -4.535 -2.325 -0.678 1.00 0.00 C HETATM 61 O14 UNL 1 -4.673 -2.256 0.685 1.00 0.00 O HETATM 62 C48 UNL 1 -3.202 -1.811 -1.180 1.00 0.00 C HETATM 63 O15 UNL 1 -3.067 -0.511 -0.844 1.00 0.00 O HETATM 64 C49 UNL 1 0.568 3.419 3.745 1.00 0.00 C HETATM 65 O16 UNL 1 0.560 2.965 5.084 1.00 0.00 O HETATM 66 C50 UNL 1 -0.576 2.664 5.802 1.00 0.00 C HETATM 67 O17 UNL 1 -1.692 2.794 5.250 1.00 0.00 O HETATM 68 C51 UNL 1 -0.435 2.196 7.207 1.00 0.00 C HETATM 69 C52 UNL 1 0.390 0.923 7.279 1.00 0.00 C HETATM 70 C53 UNL 1 0.280 3.225 8.059 1.00 0.00 C HETATM 71 C54 UNL 1 0.435 2.782 9.477 1.00 0.00 C HETATM 72 C55 UNL 1 1.269 4.774 3.752 1.00 0.00 C HETATM 73 O18 UNL 1 0.252 5.723 3.741 1.00 0.00 O HETATM 74 C56 UNL 1 0.323 6.529 4.846 1.00 0.00 C HETATM 75 O19 UNL 1 -0.825 6.497 5.635 1.00 0.00 O HETATM 76 C57 UNL 1 -0.487 6.988 6.891 1.00 0.00 C HETATM 77 C58 UNL 1 -1.632 6.878 7.876 1.00 0.00 C HETATM 78 C59 UNL 1 -0.063 8.439 6.858 1.00 0.00 C HETATM 79 O20 UNL 1 -1.149 9.308 6.764 1.00 0.00 O HETATM 80 C60 UNL 1 0.947 8.699 5.758 1.00 0.00 C HETATM 81 O21 UNL 1 2.193 8.211 6.162 1.00 0.00 O HETATM 82 C61 UNL 1 0.545 7.995 4.473 1.00 0.00 C HETATM 83 O22 UNL 1 1.580 8.131 3.581 1.00 0.00 O HETATM 84 C62 UNL 1 -0.072 6.100 0.302 1.00 0.00 C HETATM 85 O23 UNL 1 -0.118 7.268 1.109 1.00 0.00 O HETATM 86 C63 UNL 1 -0.592 6.411 -1.034 1.00 0.00 C HETATM 87 O24 UNL 1 -0.705 7.815 -1.176 1.00 0.00 O HETATM 88 H1 UNL 1 0.167 -5.757 0.713 1.00 0.00 H HETATM 89 H2 UNL 1 1.354 -6.405 1.954 1.00 0.00 H HETATM 90 H3 UNL 1 1.528 -4.722 1.240 1.00 0.00 H HETATM 91 H4 UNL 1 2.952 -6.748 0.277 1.00 0.00 H HETATM 92 H5 UNL 1 1.490 -7.069 -0.689 1.00 0.00 H HETATM 93 H6 UNL 1 2.977 -5.410 -1.883 1.00 0.00 H HETATM 94 H7 UNL 1 3.018 -4.421 -0.357 1.00 0.00 H HETATM 95 H8 UNL 1 0.685 -4.224 -0.546 1.00 0.00 H HETATM 96 H9 UNL 1 0.720 -5.229 -2.083 1.00 0.00 H HETATM 97 H10 UNL 1 2.537 -2.990 -1.716 1.00 0.00 H HETATM 98 H11 UNL 1 2.247 -3.903 -3.054 1.00 0.00 H HETATM 99 H12 UNL 1 1.629 -1.960 -3.889 1.00 0.00 H HETATM 100 H13 UNL 1 0.304 -3.029 -3.653 1.00 0.00 H HETATM 101 H14 UNL 1 -1.019 -1.369 -2.921 1.00 0.00 H HETATM 102 H15 UNL 1 0.280 -0.215 -2.656 1.00 0.00 H HETATM 103 H16 UNL 1 0.774 -0.520 -5.099 1.00 0.00 H HETATM 104 H17 UNL 1 -0.706 -1.471 -5.165 1.00 0.00 H HETATM 105 H18 UNL 1 -1.456 0.713 -5.644 1.00 0.00 H HETATM 106 H19 UNL 1 -1.923 0.331 -3.992 1.00 0.00 H HETATM 107 H20 UNL 1 0.450 2.044 -4.757 1.00 0.00 H HETATM 108 H21 UNL 1 -0.025 1.718 -3.077 1.00 0.00 H HETATM 109 H22 UNL 1 -1.730 3.021 -5.299 1.00 0.00 H HETATM 110 H23 UNL 1 -2.317 2.663 -3.668 1.00 0.00 H HETATM 111 H24 UNL 1 -0.004 6.451 -3.087 1.00 0.00 H HETATM 112 H25 UNL 1 2.006 5.112 -2.740 1.00 0.00 H HETATM 113 H26 UNL 1 3.014 7.085 -1.059 1.00 0.00 H HETATM 114 H27 UNL 1 2.792 7.223 -2.813 1.00 0.00 H HETATM 115 H28 UNL 1 1.565 7.865 -1.714 1.00 0.00 H HETATM 116 H29 UNL 1 2.037 6.448 0.636 1.00 0.00 H HETATM 117 H30 UNL 1 2.735 5.860 2.561 1.00 0.00 H HETATM 118 H31 UNL 1 3.724 3.694 1.662 1.00 0.00 H HETATM 119 H32 UNL 1 4.245 3.594 4.515 1.00 0.00 H HETATM 120 H33 UNL 1 5.351 3.991 3.191 1.00 0.00 H HETATM 121 H34 UNL 1 4.341 5.300 3.829 1.00 0.00 H HETATM 122 H35 UNL 1 0.989 2.608 1.789 1.00 0.00 H HETATM 123 H36 UNL 1 0.530 1.183 1.105 1.00 0.00 H HETATM 124 H37 UNL 1 -0.974 -0.264 3.248 1.00 0.00 H HETATM 125 H38 UNL 1 -2.862 0.697 1.611 1.00 0.00 H HETATM 126 H39 UNL 1 -1.451 1.711 1.003 1.00 0.00 H HETATM 127 H40 UNL 1 -1.939 1.712 2.727 1.00 0.00 H HETATM 128 H41 UNL 1 -0.743 -0.200 -0.210 1.00 0.00 H HETATM 129 H42 UNL 1 -2.496 -2.957 0.392 1.00 0.00 H HETATM 130 H43 UNL 1 -1.621 -4.807 -1.115 1.00 0.00 H HETATM 131 H44 UNL 1 -1.368 -5.659 -2.940 1.00 0.00 H HETATM 132 H45 UNL 1 -3.919 -5.774 -4.581 1.00 0.00 H HETATM 133 H46 UNL 1 -2.621 -6.947 -4.540 1.00 0.00 H HETATM 134 H47 UNL 1 -4.363 -7.808 -3.321 1.00 0.00 H HETATM 135 H48 UNL 1 -4.508 -6.505 -2.165 1.00 0.00 H HETATM 136 H49 UNL 1 -1.999 -7.104 -1.495 1.00 0.00 H HETATM 137 H50 UNL 1 -2.260 -8.503 -2.572 1.00 0.00 H HETATM 138 H51 UNL 1 -4.116 -7.749 -0.293 1.00 0.00 H HETATM 139 H52 UNL 1 -2.751 -8.974 -0.205 1.00 0.00 H HETATM 140 H53 UNL 1 -4.008 -10.093 -2.265 1.00 0.00 H HETATM 141 H54 UNL 1 -5.428 -9.082 -1.706 1.00 0.00 H HETATM 142 H55 UNL 1 -4.660 -10.272 -0.627 1.00 0.00 H HETATM 143 H56 UNL 1 -2.278 -4.984 -5.709 1.00 0.00 H HETATM 144 H57 UNL 1 -1.568 -3.604 -4.899 1.00 0.00 H HETATM 145 H58 UNL 1 0.462 -5.458 -4.414 1.00 0.00 H HETATM 146 H59 UNL 1 -0.389 -6.214 -5.741 1.00 0.00 H HETATM 147 H60 UNL 1 0.376 -4.721 -7.212 1.00 0.00 H HETATM 148 H61 UNL 1 0.266 -3.298 -6.221 1.00 0.00 H HETATM 149 H62 UNL 1 2.346 -4.985 -5.078 1.00 0.00 H HETATM 150 H63 UNL 1 2.495 -5.117 -6.795 1.00 0.00 H HETATM 151 H64 UNL 1 3.243 -3.089 -7.207 1.00 0.00 H HETATM 152 H65 UNL 1 2.198 -2.207 -6.149 1.00 0.00 H HETATM 153 H66 UNL 1 4.955 -3.002 -5.786 1.00 0.00 H HETATM 154 H67 UNL 1 4.157 -3.578 -4.384 1.00 0.00 H HETATM 155 H68 UNL 1 3.306 -0.726 -4.988 1.00 0.00 H HETATM 156 H69 UNL 1 5.005 -0.877 -5.220 1.00 0.00 H HETATM 157 H70 UNL 1 4.481 -2.094 -2.622 1.00 0.00 H HETATM 158 H71 UNL 1 5.401 -0.720 -3.052 1.00 0.00 H HETATM 159 H72 UNL 1 2.634 0.046 -3.253 1.00 0.00 H HETATM 160 H73 UNL 1 3.955 0.887 -2.587 1.00 0.00 H HETATM 161 H74 UNL 1 1.354 -2.277 0.499 1.00 0.00 H HETATM 162 H75 UNL 1 2.434 -0.549 1.928 1.00 0.00 H HETATM 163 H76 UNL 1 0.867 -2.529 2.250 1.00 0.00 H HETATM 164 H77 UNL 1 -4.730 -3.653 -2.314 1.00 0.00 H HETATM 165 H78 UNL 1 -5.685 -5.146 0.128 1.00 0.00 H HETATM 166 H79 UNL 1 -6.626 -3.700 -0.355 1.00 0.00 H HETATM 167 H80 UNL 1 -6.369 -5.043 -1.512 1.00 0.00 H HETATM 168 H81 UNL 1 -5.381 -1.792 -1.195 1.00 0.00 H HETATM 169 H82 UNL 1 -5.558 -1.861 0.895 1.00 0.00 H HETATM 170 H83 UNL 1 -3.294 -1.867 -2.304 1.00 0.00 H HETATM 171 H84 UNL 1 -3.377 0.106 -1.530 1.00 0.00 H HETATM 172 H85 UNL 1 -0.482 3.478 3.411 1.00 0.00 H HETATM 173 H86 UNL 1 -1.421 1.975 7.647 1.00 0.00 H HETATM 174 H87 UNL 1 1.482 1.138 7.403 1.00 0.00 H HETATM 175 H88 UNL 1 0.283 0.323 6.349 1.00 0.00 H HETATM 176 H89 UNL 1 0.082 0.292 8.120 1.00 0.00 H HETATM 177 H90 UNL 1 1.289 3.433 7.645 1.00 0.00 H HETATM 178 H91 UNL 1 -0.268 4.189 8.047 1.00 0.00 H HETATM 179 H92 UNL 1 -0.290 3.319 10.123 1.00 0.00 H HETATM 180 H93 UNL 1 1.442 3.067 9.886 1.00 0.00 H HETATM 181 H94 UNL 1 0.242 1.698 9.628 1.00 0.00 H HETATM 182 H95 UNL 1 1.850 4.938 4.683 1.00 0.00 H HETATM 183 H96 UNL 1 1.169 6.255 5.511 1.00 0.00 H HETATM 184 H97 UNL 1 0.374 6.429 7.338 1.00 0.00 H HETATM 185 H98 UNL 1 -1.998 5.836 7.896 1.00 0.00 H HETATM 186 H99 UNL 1 -1.210 7.086 8.882 1.00 0.00 H HETATM 187 HA0 UNL 1 -2.433 7.613 7.651 1.00 0.00 H HETATM 188 HA1 UNL 1 0.445 8.656 7.820 1.00 0.00 H HETATM 189 HA2 UNL 1 -1.501 9.430 7.681 1.00 0.00 H HETATM 190 HA3 UNL 1 1.052 9.788 5.621 1.00 0.00 H HETATM 191 HA4 UNL 1 2.202 7.890 7.080 1.00 0.00 H HETATM 192 HA5 UNL 1 -0.400 8.466 4.136 1.00 0.00 H HETATM 193 HA6 UNL 1 2.464 8.264 4.002 1.00 0.00 H HETATM 194 HA7 UNL 1 -0.754 5.388 0.857 1.00 0.00 H HETATM 195 HA8 UNL 1 0.504 7.953 0.763 1.00 0.00 H HETATM 196 HA9 UNL 1 -1.674 6.072 -1.069 1.00 0.00 H HETATM 197 HB0 UNL 1 -1.044 8.045 -2.077 1.00 0.00 H CONECT 1 2 88 89 90 CONECT 2 3 91 92 CONECT 3 4 93 94 CONECT 4 5 95 96 CONECT 5 6 97 98 CONECT 6 7 99 100 CONECT 7 8 101 102 CONECT 8 9 103 104 CONECT 9 10 105 106 CONECT 10 11 107 108 CONECT 11 12 109 110 CONECT 12 13 13 14 CONECT 14 15 CONECT 15 16 86 111 CONECT 16 17 18 112 CONECT 17 113 114 115 CONECT 18 19 CONECT 19 20 84 116 CONECT 20 21 CONECT 21 22 72 117 CONECT 22 23 24 118 CONECT 23 119 120 121 CONECT 24 25 CONECT 25 26 64 122 CONECT 26 27 CONECT 27 28 55 123 CONECT 28 29 30 124 CONECT 29 125 126 127 CONECT 30 31 CONECT 31 32 54 128 CONECT 32 33 CONECT 33 34 62 129 CONECT 34 35 57 130 CONECT 35 36 CONECT 36 37 42 131 CONECT 37 38 132 133 CONECT 38 39 134 135 CONECT 39 40 136 137 CONECT 40 41 138 139 CONECT 41 140 141 142 CONECT 42 43 143 144 CONECT 43 44 145 146 CONECT 44 45 147 148 CONECT 45 46 149 150 CONECT 46 47 151 152 CONECT 47 48 153 154 CONECT 48 49 155 156 CONECT 49 50 157 158 CONECT 50 51 159 160 CONECT 51 52 52 53 CONECT 53 54 CONECT 54 55 161 CONECT 55 56 162 CONECT 56 163 CONECT 57 58 CONECT 58 59 60 164 CONECT 59 165 166 167 CONECT 60 61 62 168 CONECT 61 169 CONECT 62 63 170 CONECT 63 171 CONECT 64 65 72 172 CONECT 65 66 CONECT 66 67 67 68 CONECT 68 69 70 173 CONECT 69 174 175 176 CONECT 70 71 177 178 CONECT 71 179 180 181 CONECT 72 73 182 CONECT 73 74 CONECT 74 75 82 183 CONECT 75 76 CONECT 76 77 78 184 CONECT 77 185 186 187 CONECT 78 79 80 188 CONECT 79 189 CONECT 80 81 82 190 CONECT 81 191 CONECT 82 83 192 CONECT 83 193 CONECT 84 85 86 194 CONECT 85 195 CONECT 86 87 196 CONECT 87 197 END SMILES for HMDB0029976 (Simonin III)CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O INCHI for HMDB0029976 (Simonin III)InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3 3D Structure for HMDB0029976 (Simonin III) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H110O24 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1251.5331 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1250.738704448 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 151310-52-0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GHVUZHWERYBEGZ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB001263 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85125594 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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