Showing metabocard for Theasaponin E4 (HMDB0302080)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 06:22:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 06:22:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302080 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theasaponin E4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Theasaponin e4 is a member of the class of compounds known as triterpene saponins. Triterpene saponins are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Theasaponin e4 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin e4 can be found in tea, which makes theasaponin e4 a potential biomarker for the consumption of this food product. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302080 (Theasaponin E4)
Mrv1533004151517572D
86 94 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0302080 (Theasaponin E4)HMDB0302080
RDKit 3D
Theasaponin E4
176184 0 0 0 0 0 0 0 0999 V2000
14.7645 0.3198 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4220 0.1648 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3744 0.1952 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5657 0.3820 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0119 0.0573 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8134 -0.0917 -1.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5586 -0.0431 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0227 -1.2984 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1135 -2.2777 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5674 -1.1511 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8021 -0.7598 2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7573 -2.3706 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5964 -4.4281 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0205 3.8485 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4885 3.5244 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 1.5369 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 1.1055 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 0.8986 4.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3007 3.5908 3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 5.9726 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 3.1700 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2620 5.4396 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 4.2626 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 5.5884 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 1.6755 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 2.4786 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 2.2010 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 1.2279 -4.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 0.7546 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3979 0.0049 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 1.5960 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 1.0831 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 0.9224 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 -2.0509 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -1.2709 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 -2.8384 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6657 -0.2764 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 1.9485 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2326 1.6048 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8461 2.8106 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3109 2.9325 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2765 1.6602 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1401 2.2786 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8569 1.3222 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4266 2.9224 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
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9 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
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14 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
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35 37 1 0
34 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
40 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
30 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
73 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
22 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
84 86 1 0
84 8 1 0
82 11 1 0
80 20 1 0
80 25 1 0
77 26 1 0
60 32 1 0
71 62 1 0
49 42 1 0
58 51 1 0
1 87 1 0
1 88 1 0
1 89 1 0
2 90 1 0
4 91 1 0
4 92 1 0
4 93 1 0
8 94 1 0
9 95 1 0
10 96 1 0
12 97 1 0
12 98 1 0
13 99 1 0
14100 1 0
17101 1 0
17102 1 0
17103 1 0
19104 1 0
19105 1 0
21106 1 0
21107 1 0
21108 1 0
23109 1 0
24110 1 0
24111 1 0
25112 1 0
27113 1 0
27114 1 0
27115 1 0
28116 1 0
28117 1 0
29118 1 0
29119 1 0
30120 1 0
32121 1 0
34122 1 0
37123 1 0
38124 1 0
39125 1 0
40126 1 0
42127 1 0
44128 1 0
44129 1 0
45130 1 0
46131 1 0
47132 1 0
48133 1 0
49134 1 0
51135 1 0
53136 1 0
53137 1 0
54138 1 0
55139 1 0
56140 1 0
57141 1 0
58142 1 0
59143 1 0
60144 1 0
62145 1 0
64146 1 0
65147 1 0
65148 1 0
66149 1 0
67150 1 0
68151 1 0
69152 1 0
70153 1 0
71154 1 0
72155 1 0
74156 1 0
74157 1 0
74158 1 0
75159 1 0
77160 1 0
78161 1 0
78162 1 0
79163 1 0
79164 1 0
81165 1 0
81166 1 0
81167 1 0
82168 1 0
83169 1 0
83170 1 0
85171 1 0
85172 1 0
85173 1 0
86174 1 0
86175 1 0
86176 1 0
M END
3D SDF for HMDB0302080 (Theasaponin E4)
Mrv1533004151517572D
86 94 0 0 0 0 999 V2000
-3.4105 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -6.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4657 -1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4495 -1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0370 -0.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5420 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7170 -1.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0370 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9873 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0370 -0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 -6.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9955 -6.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -6.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -8.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
35 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
44 51 1 0 0 0 0
51 52 1 0 0 0 0
33 53 1 0 0 0 0
28 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
55 64 1 0 0 0 0
64 65 1 0 0 0 0
30 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
26 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
69 73 1 0 0 0 0
22 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
16 76 1 0 0 0 0
21 76 1 0 0 0 0
76 77 1 0 0 0 0
18 78 1 0 0 0 0
11 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
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80 81 1 0 0 0 0
80 82 1 0 0 0 0
14 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302080
> <DATABASE_NAME>
hmdb
> <SMILES>
CC=C(C)C(=O)OC1C(O)C2(CO)C(CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)
> <INCHI_KEY>
SPWIJRUMNWQXEH-UHFFFAOYSA-N
> <FORMULA>
C59H90O27
> <MOLECULAR_WEIGHT>
1231.342
> <EXACT_MASS>
1230.566947638
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
128.1316565170539
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(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-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.87
> <JCHEM_LOGP>
-1.0735077723333313
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612220512
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
423.57000000000005
> <JCHEM_REFRACTIVITY>
289.2892000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302080 (Theasaponin E4)HMDB0302080
RDKit 3D
Theasaponin E4
176184 0 0 0 0 0 0 0 0999 V2000
14.7645 0.3198 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4220 0.1648 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3744 0.1952 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5657 0.3820 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0119 0.0573 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8134 -0.0917 -1.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9241 0.0883 0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5586 -0.0431 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0227 -1.2984 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1135 -2.2777 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5674 -1.1511 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8021 -0.7598 2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5247 -1.8537 3.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -2.3706 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 -3.1319 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5964 -4.4281 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9204 -5.1215 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 -4.9351 1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2620 -2.2940 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -0.9738 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 -0.1832 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -0.4686 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 -0.4863 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -0.9402 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -1.5640 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7671 -1.3582 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -1.8825 -3.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 -2.1443 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 -1.9681 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 -0.5638 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 -0.1652 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 0.4475 -2.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 -0.3731 -2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 0.1025 -3.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7091 -0.1773 -4.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 -0.8199 -4.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4374 0.2459 -5.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3904 1.6115 -3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4351 2.2993 -3.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2062 1.8201 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8795 0.9323 -0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2528 1.1809 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6656 1.4012 0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0679 1.4822 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0200 1.5765 2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6470 1.3940 4.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9605 0.4888 2.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1362 -0.4820 3.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0664 -0.0571 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2316 -0.8226 1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0766 -2.0857 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4368 -1.8320 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 -0.1175 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3422 1.2279 -4.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 0.7546 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4197 1.0831 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 0.9224 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8777 1.9485 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8461 2.8106 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.2765 1.6602 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8569 1.3222 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4266 2.9224 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0302080 (Theasaponin E4)HEADER PROTEIN 15-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-APR-15 0 HETATM 1 C UNK 0 -6.366 -5.803 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.826 -5.803 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.056 -7.136 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.826 -8.470 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.516 -7.136 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.746 -5.803 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 -1.746 -8.470 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.206 -8.470 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.564 -9.804 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.206 -11.137 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.104 -9.804 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.334 -11.137 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 0.088 -12.043 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 2.874 -11.137 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.414 -11.137 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.184 -9.804 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.954 -11.137 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.414 -8.470 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.184 -7.136 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.724 -7.136 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.494 -8.470 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.034 -8.470 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.264 -7.136 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.804 -7.136 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.344 -7.136 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.114 -8.470 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 13.654 -8.470 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 14.424 -7.136 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 13.654 -5.803 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 14.424 -4.469 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 15.964 -4.469 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 15.803 -2.937 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 16.734 -5.803 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 18.274 -5.803 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 19.044 -4.469 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 20.584 -4.469 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 21.354 -3.135 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 20.584 -1.802 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 21.354 -0.468 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 19.506 -2.264 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 18.736 -0.930 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 17.812 -3.597 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 16.272 -2.673 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 15.964 -1.802 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 16.734 -3.135 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 18.736 -3.597 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 18.937 -2.337 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 18.274 -3.135 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 18.736 -0.006 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 19.044 -1.802 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 16.734 -0.468 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 18.274 -0.468 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 15.964 -7.136 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.734 -8.470 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 18.274 -8.470 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 19.044 -7.136 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 20.584 -7.136 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.354 -5.803 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 22.894 -5.803 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 21.354 -8.470 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 22.894 -8.470 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 20.584 -9.804 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 21.354 -11.137 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 19.044 -9.804 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 18.274 -11.137 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 13.654 -3.135 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 14.424 -1.802 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 12.114 -3.135 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 11.344 -9.804 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 11.076 -11.320 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.791 -10.330 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 13.058 -11.847 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 9.804 -9.804 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 9.034 -11.137 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 7.494 -11.137 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 6.724 -9.804 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 6.885 -11.335 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 2.874 -8.470 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 2.104 -7.136 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 0.564 -7.136 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.510 -5.597 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.742 -6.320 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 2.104 -12.471 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 2.874 -13.805 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 2.104 -15.138 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 4.414 -13.805 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 80 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 14 78 CONECT 12 11 13 CONECT 13 12 CONECT 14 11 15 83 CONECT 15 14 16 CONECT 16 15 17 18 76 CONECT 17 16 CONECT 18 16 19 78 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 76 CONECT 22 21 23 24 73 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 69 CONECT 27 26 28 CONECT 28 27 29 53 CONECT 29 28 30 CONECT 30 29 31 66 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 53 CONECT 34 33 35 CONECT 35 34 36 42 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 35 43 CONECT 43 42 44 CONECT 44 43 45 51 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 44 52 CONECT 52 51 CONECT 53 33 28 54 CONECT 54 53 55 CONECT 55 54 56 64 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 CONECT 60 57 61 62 CONECT 61 60 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 55 65 CONECT 65 64 CONECT 66 30 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 26 70 71 73 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 CONECT 73 69 22 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 16 21 77 CONECT 77 76 CONECT 78 18 11 79 CONECT 79 78 80 CONECT 80 79 8 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 14 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 MASTER 0 0 0 0 0 0 0 0 86 0 188 0 END 3D PDB for HMDB0302080 (Theasaponin E4)COMPND HMDB0302080 HETATM 1 C1 UNL 1 14.765 0.320 0.206 1.00 0.00 C HETATM 2 C2 UNL 1 13.422 0.165 -0.353 1.00 0.00 C HETATM 3 C3 UNL 1 12.374 0.195 0.457 1.00 0.00 C HETATM 4 C4 UNL 1 12.566 0.382 1.906 1.00 0.00 C HETATM 5 C5 UNL 1 11.012 0.057 -0.066 1.00 0.00 C HETATM 6 O1 UNL 1 10.813 -0.092 -1.290 1.00 0.00 O HETATM 7 O2 UNL 1 9.924 0.088 0.760 1.00 0.00 O HETATM 8 C6 UNL 1 8.559 -0.043 0.300 1.00 0.00 C HETATM 9 C7 UNL 1 8.023 -1.298 0.890 1.00 0.00 C HETATM 10 O3 UNL 1 8.114 -2.278 -0.096 1.00 0.00 O HETATM 11 C8 UNL 1 6.567 -1.151 1.408 1.00 0.00 C HETATM 12 C9 UNL 1 6.802 -0.760 2.817 1.00 0.00 C HETATM 13 O4 UNL 1 7.525 -1.854 3.393 1.00 0.00 O HETATM 14 C10 UNL 1 5.757 -2.371 1.251 1.00 0.00 C HETATM 15 O5 UNL 1 6.101 -3.132 0.106 1.00 0.00 O HETATM 16 C11 UNL 1 6.596 -4.428 0.160 1.00 0.00 C HETATM 17 C12 UNL 1 6.920 -5.122 -1.100 1.00 0.00 C HETATM 18 O6 UNL 1 6.738 -4.935 1.310 1.00 0.00 O HETATM 19 C13 UNL 1 4.262 -2.294 1.314 1.00 0.00 C HETATM 20 C14 UNL 1 3.645 -0.974 0.900 1.00 0.00 C HETATM 21 C15 UNL 1 3.504 -0.183 2.188 1.00 0.00 C HETATM 22 C16 UNL 1 4.679 -0.469 -0.044 1.00 0.00 C HETATM 23 C17 UNL 1 4.339 -0.486 -1.316 1.00 0.00 C HETATM 24 C18 UNL 1 3.089 -0.940 -1.938 1.00 0.00 C HETATM 25 C19 UNL 1 2.082 -1.564 -1.021 1.00 0.00 C HETATM 26 C20 UNL 1 0.767 -1.358 -1.708 1.00 0.00 C HETATM 27 C21 UNL 1 1.031 -1.882 -3.136 1.00 0.00 C HETATM 28 C22 UNL 1 -0.392 -2.144 -1.213 1.00 0.00 C HETATM 29 C23 UNL 1 -1.643 -1.968 -2.050 1.00 0.00 C HETATM 30 C24 UNL 1 -2.055 -0.564 -2.270 1.00 0.00 C HETATM 31 O7 UNL 1 -3.085 -0.165 -1.448 1.00 0.00 O HETATM 32 C25 UNL 1 -4.165 0.448 -2.001 1.00 0.00 C HETATM 33 O8 UNL 1 -5.266 -0.373 -2.313 1.00 0.00 O HETATM 34 C26 UNL 1 -6.150 0.102 -3.215 1.00 0.00 C HETATM 35 C27 UNL 1 -5.709 -0.177 -4.598 1.00 0.00 C HETATM 36 O9 UNL 1 -4.642 -0.820 -4.880 1.00 0.00 O HETATM 37 O10 UNL 1 -6.437 0.246 -5.690 1.00 0.00 O HETATM 38 C28 UNL 1 -6.390 1.612 -3.030 1.00 0.00 C HETATM 39 O11 UNL 1 -5.435 2.299 -3.756 1.00 0.00 O HETATM 40 C29 UNL 1 -6.206 1.820 -1.565 1.00 0.00 C HETATM 41 O12 UNL 1 -6.880 0.932 -0.801 1.00 0.00 O HETATM 42 C30 UNL 1 -7.253 1.181 0.452 1.00 0.00 C HETATM 43 O13 UNL 1 -8.666 1.401 0.531 1.00 0.00 O HETATM 44 C31 UNL 1 -9.068 1.482 1.824 1.00 0.00 C HETATM 45 C32 UNL 1 -8.020 1.576 2.872 1.00 0.00 C HETATM 46 O14 UNL 1 -8.647 1.394 4.114 1.00 0.00 O HETATM 47 C33 UNL 1 -6.961 0.489 2.763 1.00 0.00 C HETATM 48 O15 UNL 1 -7.136 -0.482 3.756 1.00 0.00 O HETATM 49 C34 UNL 1 -7.066 -0.057 1.374 1.00 0.00 C HETATM 50 O16 UNL 1 -8.232 -0.823 1.290 1.00 0.00 O HETATM 51 C35 UNL 1 -8.077 -2.086 0.775 1.00 0.00 C HETATM 52 O17 UNL 1 -8.723 -3.064 1.519 1.00 0.00 O HETATM 53 C36 UNL 1 -9.089 -4.155 0.779 1.00 0.00 C HETATM 54 C37 UNL 1 -10.301 -3.888 -0.093 1.00 0.00 C HETATM 55 O18 UNL 1 -10.175 -4.577 -1.313 1.00 0.00 O HETATM 56 C38 UNL 1 -10.267 -2.401 -0.418 1.00 0.00 C HETATM 57 O19 UNL 1 -10.875 -1.738 0.632 1.00 0.00 O HETATM 58 C39 UNL 1 -8.811 -2.038 -0.588 1.00 0.00 C HETATM 59 O20 UNL 1 -8.213 -2.828 -1.535 1.00 0.00 O HETATM 60 C40 UNL 1 -4.620 1.719 -1.421 1.00 0.00 C HETATM 61 O21 UNL 1 -4.411 2.076 -0.143 1.00 0.00 O HETATM 62 C41 UNL 1 -4.053 3.392 0.058 1.00 0.00 C HETATM 63 O22 UNL 1 -2.783 3.495 0.546 1.00 0.00 O HETATM 64 C42 UNL 1 -2.552 3.242 1.852 1.00 0.00 C HETATM 65 C43 UNL 1 -2.685 1.802 2.291 1.00 0.00 C HETATM 66 O23 UNL 1 -2.410 1.695 3.676 1.00 0.00 O HETATM 67 C44 UNL 1 -3.379 4.076 2.803 1.00 0.00 C HETATM 68 O24 UNL 1 -2.887 5.369 2.953 1.00 0.00 O HETATM 69 C45 UNL 1 -4.828 4.068 2.359 1.00 0.00 C HETATM 70 O25 UNL 1 -5.426 5.173 2.962 1.00 0.00 O HETATM 71 C46 UNL 1 -4.951 4.251 0.862 1.00 0.00 C HETATM 72 O26 UNL 1 -4.541 5.594 0.649 1.00 0.00 O HETATM 73 C47 UNL 1 -0.903 0.409 -2.385 1.00 0.00 C HETATM 74 C48 UNL 1 -1.364 1.781 -1.868 1.00 0.00 C HETATM 75 C49 UNL 1 -0.589 0.708 -3.841 1.00 0.00 C HETATM 76 O27 UNL 1 -1.332 0.386 -4.733 1.00 0.00 O HETATM 77 C50 UNL 1 0.359 0.071 -1.711 1.00 0.00 C HETATM 78 C51 UNL 1 0.348 0.519 -0.271 1.00 0.00 C HETATM 79 C52 UNL 1 1.748 0.443 0.337 1.00 0.00 C HETATM 80 C53 UNL 1 2.256 -0.996 0.344 1.00 0.00 C HETATM 81 C54 UNL 1 1.437 -1.832 1.319 1.00 0.00 C HETATM 82 C55 UNL 1 6.015 -0.118 0.449 1.00 0.00 C HETATM 83 C56 UNL 1 6.411 1.246 0.774 1.00 0.00 C HETATM 84 C57 UNL 1 7.938 1.269 0.530 1.00 0.00 C HETATM 85 C58 UNL 1 8.646 2.190 1.494 1.00 0.00 C HETATM 86 C59 UNL 1 8.051 2.033 -0.824 1.00 0.00 C HETATM 87 H1 UNL 1 15.131 -0.627 0.692 1.00 0.00 H HETATM 88 H2 UNL 1 14.842 1.100 0.984 1.00 0.00 H HETATM 89 H3 UNL 1 15.531 0.568 -0.575 1.00 0.00 H HETATM 90 H4 UNL 1 13.253 0.028 -1.400 1.00 0.00 H HETATM 91 H5 UNL 1 11.604 0.400 2.459 1.00 0.00 H HETATM 92 H6 UNL 1 13.101 1.369 2.010 1.00 0.00 H HETATM 93 H7 UNL 1 13.189 -0.416 2.377 1.00 0.00 H HETATM 94 H8 UNL 1 8.715 -0.186 -0.828 1.00 0.00 H HETATM 95 H9 UNL 1 8.689 -1.687 1.718 1.00 0.00 H HETATM 96 H10 UNL 1 9.046 -2.381 -0.402 1.00 0.00 H HETATM 97 H11 UNL 1 7.612 0.042 2.917 1.00 0.00 H HETATM 98 H12 UNL 1 6.028 -0.408 3.451 1.00 0.00 H HETATM 99 H13 UNL 1 7.839 -1.617 4.298 1.00 0.00 H HETATM 100 H14 UNL 1 6.055 -3.057 2.114 1.00 0.00 H HETATM 101 H15 UNL 1 7.767 -5.844 -0.975 1.00 0.00 H HETATM 102 H16 UNL 1 6.072 -5.706 -1.515 1.00 0.00 H HETATM 103 H17 UNL 1 7.206 -4.403 -1.896 1.00 0.00 H HETATM 104 H18 UNL 1 3.858 -3.130 0.719 1.00 0.00 H HETATM 105 H19 UNL 1 3.943 -2.499 2.356 1.00 0.00 H HETATM 106 H20 UNL 1 3.986 0.771 2.218 1.00 0.00 H HETATM 107 H21 UNL 1 3.897 -0.804 3.059 1.00 0.00 H HETATM 108 H22 UNL 1 2.451 -0.073 2.544 1.00 0.00 H HETATM 109 H23 UNL 1 5.143 -0.088 -1.983 1.00 0.00 H HETATM 110 H24 UNL 1 3.292 -1.741 -2.730 1.00 0.00 H HETATM 111 H25 UNL 1 2.744 -0.101 -2.562 1.00 0.00 H HETATM 112 H26 UNL 1 2.217 -2.663 -0.941 1.00 0.00 H HETATM 113 H27 UNL 1 1.608 -1.205 -3.753 1.00 0.00 H HETATM 114 H28 UNL 1 1.613 -2.840 -3.079 1.00 0.00 H HETATM 115 H29 UNL 1 0.119 -2.123 -3.679 1.00 0.00 H HETATM 116 H30 UNL 1 -0.150 -3.231 -1.259 1.00 0.00 H HETATM 117 H31 UNL 1 -0.694 -1.924 -0.190 1.00 0.00 H HETATM 118 H32 UNL 1 -2.466 -2.450 -1.427 1.00 0.00 H HETATM 119 H33 UNL 1 -1.667 -2.620 -2.953 1.00 0.00 H HETATM 120 H34 UNL 1 -2.496 -0.481 -3.313 1.00 0.00 H HETATM 121 H35 UNL 1 -3.810 0.663 -3.078 1.00 0.00 H HETATM 122 H36 UNL 1 -7.182 -0.326 -3.099 1.00 0.00 H HETATM 123 H37 UNL 1 -7.286 -0.225 -5.918 1.00 0.00 H HETATM 124 H38 UNL 1 -7.403 1.888 -3.396 1.00 0.00 H HETATM 125 H39 UNL 1 -5.788 2.367 -4.687 1.00 0.00 H HETATM 126 H40 UNL 1 -6.308 2.869 -1.237 1.00 0.00 H HETATM 127 H41 UNL 1 -6.840 2.072 0.873 1.00 0.00 H HETATM 128 H42 UNL 1 -9.671 2.442 1.907 1.00 0.00 H HETATM 129 H43 UNL 1 -9.846 0.700 2.087 1.00 0.00 H HETATM 130 H44 UNL 1 -7.590 2.597 2.898 1.00 0.00 H HETATM 131 H45 UNL 1 -9.285 0.632 4.029 1.00 0.00 H HETATM 132 H46 UNL 1 -5.958 0.938 2.888 1.00 0.00 H HETATM 133 H47 UNL 1 -6.531 -1.246 3.569 1.00 0.00 H HETATM 134 H48 UNL 1 -6.156 -0.581 1.093 1.00 0.00 H HETATM 135 H49 UNL 1 -7.036 -2.357 0.496 1.00 0.00 H HETATM 136 H50 UNL 1 -8.247 -4.436 0.103 1.00 0.00 H HETATM 137 H51 UNL 1 -9.311 -5.053 1.426 1.00 0.00 H HETATM 138 H52 UNL 1 -11.259 -4.166 0.397 1.00 0.00 H HETATM 139 H53 UNL 1 -10.977 -4.437 -1.875 1.00 0.00 H HETATM 140 H54 UNL 1 -10.770 -2.185 -1.380 1.00 0.00 H HETATM 141 H55 UNL 1 -11.809 -1.513 0.434 1.00 0.00 H HETATM 142 H56 UNL 1 -8.814 -0.984 -0.979 1.00 0.00 H HETATM 143 H57 UNL 1 -8.260 -2.415 -2.440 1.00 0.00 H HETATM 144 H58 UNL 1 -4.365 2.566 -2.160 1.00 0.00 H HETATM 145 H59 UNL 1 -4.021 3.848 -0.976 1.00 0.00 H HETATM 146 H60 UNL 1 -1.489 3.524 2.064 1.00 0.00 H HETATM 147 H61 UNL 1 -3.757 1.537 2.196 1.00 0.00 H HETATM 148 H62 UNL 1 -1.992 1.105 1.805 1.00 0.00 H HETATM 149 H63 UNL 1 -2.772 0.899 4.086 1.00 0.00 H HETATM 150 H64 UNL 1 -3.301 3.591 3.795 1.00 0.00 H HETATM 151 H65 UNL 1 -3.697 5.973 2.948 1.00 0.00 H HETATM 152 H66 UNL 1 -5.287 3.170 2.745 1.00 0.00 H HETATM 153 H67 UNL 1 -6.262 5.440 2.479 1.00 0.00 H HETATM 154 H68 UNL 1 -6.011 4.263 0.620 1.00 0.00 H HETATM 155 H69 UNL 1 -3.684 5.588 0.207 1.00 0.00 H HETATM 156 H70 UNL 1 -1.800 1.676 -0.881 1.00 0.00 H HETATM 157 H71 UNL 1 -0.483 2.479 -1.931 1.00 0.00 H HETATM 158 H72 UNL 1 -2.057 2.201 -2.634 1.00 0.00 H HETATM 159 H73 UNL 1 0.342 1.228 -4.015 1.00 0.00 H HETATM 160 H74 UNL 1 1.136 0.755 -2.186 1.00 0.00 H HETATM 161 H75 UNL 1 -0.398 0.005 0.363 1.00 0.00 H HETATM 162 H76 UNL 1 0.107 1.596 -0.244 1.00 0.00 H HETATM 163 H77 UNL 1 2.420 1.083 -0.271 1.00 0.00 H HETATM 164 H78 UNL 1 1.610 0.922 1.297 1.00 0.00 H HETATM 165 H79 UNL 1 2.003 -2.051 2.276 1.00 0.00 H HETATM 166 H80 UNL 1 0.551 -1.271 1.699 1.00 0.00 H HETATM 167 H81 UNL 1 1.198 -2.838 0.923 1.00 0.00 H HETATM 168 H82 UNL 1 6.666 -0.276 -0.514 1.00 0.00 H HETATM 169 H83 UNL 1 5.878 1.948 0.108 1.00 0.00 H HETATM 170 H84 UNL 1 6.233 1.605 1.797 1.00 0.00 H HETATM 171 H85 UNL 1 7.846 2.811 1.966 1.00 0.00 H HETATM 172 H86 UNL 1 9.311 2.933 0.999 1.00 0.00 H HETATM 173 H87 UNL 1 9.277 1.660 2.226 1.00 0.00 H HETATM 174 H88 UNL 1 9.140 2.279 -0.908 1.00 0.00 H HETATM 175 H89 UNL 1 7.857 1.322 -1.653 1.00 0.00 H HETATM 176 H90 UNL 1 7.427 2.922 -0.831 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 3 90 CONECT 3 4 5 CONECT 4 91 92 93 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 84 94 CONECT 9 10 11 95 CONECT 10 96 CONECT 11 12 14 82 CONECT 12 13 97 98 CONECT 13 99 CONECT 14 15 19 100 CONECT 15 16 CONECT 16 17 18 18 CONECT 17 101 102 103 CONECT 19 20 104 105 CONECT 20 21 22 80 CONECT 21 106 107 108 CONECT 22 23 23 82 CONECT 23 24 109 CONECT 24 25 110 111 CONECT 25 26 80 112 CONECT 26 27 28 77 CONECT 27 113 114 115 CONECT 28 29 116 117 CONECT 29 30 118 119 CONECT 30 31 73 120 CONECT 31 32 CONECT 32 33 60 121 CONECT 33 34 CONECT 34 35 38 122 CONECT 35 36 36 37 CONECT 37 123 CONECT 38 39 40 124 CONECT 39 125 CONECT 40 41 60 126 CONECT 41 42 CONECT 42 43 49 127 CONECT 43 44 CONECT 44 45 128 129 CONECT 45 46 47 130 CONECT 46 131 CONECT 47 48 49 132 CONECT 48 133 CONECT 49 50 134 CONECT 50 51 CONECT 51 52 58 135 CONECT 52 53 CONECT 53 54 136 137 CONECT 54 55 56 138 CONECT 55 139 CONECT 56 57 58 140 CONECT 57 141 CONECT 58 59 142 CONECT 59 143 CONECT 60 61 144 CONECT 61 62 CONECT 62 63 71 145 CONECT 63 64 CONECT 64 65 67 146 CONECT 65 66 147 148 CONECT 66 149 CONECT 67 68 69 150 CONECT 68 151 CONECT 69 70 71 152 CONECT 70 153 CONECT 71 72 154 CONECT 72 155 CONECT 73 74 75 77 CONECT 74 156 157 158 CONECT 75 76 76 159 CONECT 77 78 160 CONECT 78 79 161 162 CONECT 79 80 163 164 CONECT 80 81 CONECT 81 165 166 167 CONECT 82 83 168 CONECT 83 84 169 170 CONECT 84 85 86 CONECT 85 171 172 173 CONECT 86 174 175 176 END SMILES for HMDB0302080 (Theasaponin E4)CC=C(C)C(=O)OC1C(O)C2(CO)C(CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C)OC(C)=O INCHI for HMDB0302080 (Theasaponin E4)InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75) 3D Structure for HMDB0302080 (Theasaponin E4) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H90O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1231.342 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1230.566947638 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(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-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC=C(C)C(=O)OC1C(O)C2(CO)C(CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C)OC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SPWIJRUMNWQXEH-UHFFFAOYSA-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 |
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| 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 |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB001834 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 73073580 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
