Showing metabocard for Theasaponin B1 (HMDB0040881)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 02:29:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0040881 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theasaponin B1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Theasaponin B1 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Theasaponin B1. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0040881 (Theasaponin B1)
Mrv0541 02241208542D
92101 0 0 0 0 999 V2000
4.2867 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -0.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.7167 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4709 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7144 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2450 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.8590 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2867 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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90 91 1 0 0 0 0
M END
3D MOL for HMDB0040881 (Theasaponin B1)HMDB0040881
RDKit 3D
Theasaponin B1
186195 0 0 0 0 0 0 0 0999 V2000
5.2288 0.3401 -4.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9347 0.3639 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 -0.6329 -2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 1.3804 -2.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 1.3807 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 2.4375 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 2.9880 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 4.3759 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6134 2.0992 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 1.2147 2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 0.9755 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7305 2.0835 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 1.6205 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 2.0512 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 0.1111 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2036 -0.2660 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0414 2.1076 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 3.6197 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 3.9279 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 3.1868 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0826 2.2600 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2716 0.3252 -5.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9125 4.6206 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 5.1772 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 0.5865 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 0.6899 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 0.0140 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 2.5569 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5372 -0.9640 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3632 -1.9074 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8665 -4.2259 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8333 -4.6006 3.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5982 -2.5758 4.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5944 -2.3624 5.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3841 -0.1994 5.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 -1.5987 5.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4243 -3.7072 5.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 -0.6658 3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8949 -3.3315 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 2.2473 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5037 3.2692 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 3.5260 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 1.6046 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 2.5302 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 0.7486 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 1.7280 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2923 3.9751 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 4.1302 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 3.6335 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 5.0350 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 4.1354 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 5.2923 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 4.2183 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2229 3.3224 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3281 1.7452 3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5090 2.9043 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0300 1.3912 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8918 1.2369 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2183 2.6806 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2884 -0.6120 3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1031 -0.2512 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9001 0.9003 4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4862 -1.1148 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4893 -0.8276 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3287 -3.6921 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3164 -0.9142 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5354 -1.1675 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6634 -3.3568 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4973 -5.2685 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2899 -4.9918 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1671 -0.6784 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1726 -2.4252 -3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3284 -0.6779 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5424 -1.6120 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1833 2.3000 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9242 3.3695 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5692 2.3507 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
21 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
27 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
17 60 1 0
60 61 1 0
60 62 1 0
60 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
9 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
70 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
82 83 1 0
83 84 2 0
73 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 1 0
91 92 1 0
90 5 1 0
66 7 1 0
90 68 1 0
66 12 1 0
84 79 1 0
63 13 1 0
47 19 1 0
58 49 1 0
36 29 1 0
45 38 1 0
1 93 1 0
1 94 1 0
1 95 1 0
5 96 1 0
6 97 1 0
6 98 1 0
8 99 1 0
8100 1 0
8101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
14106 1 0
14107 1 0
14108 1 0
15109 1 0
15110 1 0
16111 1 0
16112 1 0
17113 1 0
19114 1 0
21115 1 0
24116 1 0
25117 1 0
26118 1 0
27119 1 0
29120 1 0
31121 1 0
31122 1 0
32123 1 0
33124 1 0
34125 1 0
35126 1 0
36127 1 0
38128 1 0
40129 1 0
40130 1 0
41131 1 0
42132 1 0
43133 1 0
44134 1 0
45135 1 0
46136 1 0
47137 1 0
49138 1 0
51139 1 0
52140 1 0
52141 1 0
53142 1 0
54143 1 0
55144 1 0
56145 1 0
57146 1 0
58147 1 0
59148 1 0
61149 1 0
61150 1 0
61151 1 0
62152 1 0
62153 1 0
62154 1 0
63155 1 0
64156 1 0
64157 1 0
65158 1 0
65159 1 0
67160 1 0
67161 1 0
67162 1 0
68163 1 0
69164 1 0
69165 1 0
71166 1 0
71167 1 0
71168 1 0
72169 1 0
72170 1 0
72171 1 0
73172 1 0
77173 1 0
78174 1 0
80175 1 0
81176 1 0
82177 1 0
83178 1 0
84179 1 0
85180 1 0
88181 1 0
88182 1 0
88183 1 0
91184 1 0
91185 1 0
92186 1 0
M END
3D SDF for HMDB0040881 (Theasaponin B1)
Mrv0541 02241208542D
92101 0 0 0 0 999 V2000
4.2867 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -0.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5325 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1440 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1440 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8590 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 92 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
18 19 1 0 0 0 0
18 83 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 79 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 76 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 44 1 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 43 1 0 0 0 0
40 41 2 0 0 0 0
40 50 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
46 71 1 0 0 0 0
47 48 1 0 0 0 0
47 59 1 0 0 0 0
48 49 1 0 0 0 0
48 73 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
53 81 1 0 0 0 0
54 55 1 0 0 0 0
55 58 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
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 69 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 68 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 91 2 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0040881
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO
> <INCHI_IDENTIFIER>
InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+
> <INCHI_KEY>
DTIRRQKBWVMPSW-OBGWFSINSA-N
> <FORMULA>
C65H94O27
> <MOLECULAR_WEIGHT>
1307.4257
> <EXACT_MASS>
1306.598247802
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
135.61693447305532
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-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>
2.07
> <JCHEM_LOGP>
1.1554947746666682
> <ALOGPS_LOGS>
-4.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.9119426126771
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
412.57000000000005
> <JCHEM_REFRACTIVITY>
313.3868000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-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 HMDB0040881 (Theasaponin B1)HMDB0040881
RDKit 3D
Theasaponin B1
186195 0 0 0 0 0 0 0 0999 V2000
5.2288 0.3401 -4.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9347 0.3639 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 -0.6329 -2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 1.3804 -2.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 1.3807 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 2.4375 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 2.9880 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 4.3759 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6134 2.0992 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 1.2147 2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 0.9755 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7305 2.0835 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 1.6205 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 2.0512 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 0.1111 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2036 -0.2660 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6966 0.3025 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 0.3438 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 -0.6023 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1577 -0.0012 -2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7238 -0.8449 -2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 -0.7971 -4.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -0.0639 -4.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -1.5728 -5.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7647 -2.2571 -2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0040881 (Theasaponin B1)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 8.002 3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.002 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.670 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.335 2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.003 1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.003 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.335 -0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.670 -1.540 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.670 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.002 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.337 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.337 1.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.072 0.539 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 11.418 -1.432 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 10.671 -0.770 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 10.671 -2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.003 -3.080 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 12.003 4.620 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 10.671 3.850 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.671 2.310 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 12.003 1.540 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 9.337 -3.080 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 5.335 -2.310 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.003 -3.080 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.668 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.668 -0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.668 0.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.327 5.801 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.337 4.620 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.346 5.801 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.333 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.001 -0.770 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.001 -2.310 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.334 -3.080 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.668 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.000 -3.080 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.000 -4.620 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.668 -0.770 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.000 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.000 1.540 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.668 2.310 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -6.667 0.000 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.335 -0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.335 -2.310 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.667 -3.080 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -8.002 -2.310 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.337 -3.080 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.669 -2.310 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -12.003 -3.080 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -5.335 2.310 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -12.003 -9.240 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -12.003 -7.700 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.335 -6.930 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -13.335 -5.390 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -12.003 -4.620 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -9.337 -7.700 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.669 -6.930 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.669 -5.390 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.337 -4.620 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -4.000 -7.700 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.668 -6.930 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.668 -5.390 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.334 -4.620 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 0.001 -5.390 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.333 -4.620 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 2.668 -5.390 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 1.333 -7.700 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 0.001 -6.930 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.334 -7.700 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.334 -9.240 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -8.002 -0.770 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.337 0.000 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.669 -0.770 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -12.003 0.000 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 0.345 -4.261 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.333 -3.080 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 2.324 -4.261 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 13.338 3.850 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 13.338 2.310 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 14.670 1.540 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -14.670 -7.700 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 13.338 6.930 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 12.003 6.160 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 10.671 6.930 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 9.337 6.160 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 8.002 6.930 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 6.670 6.160 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.335 6.930 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.335 8.470 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 6.670 9.240 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 8.002 8.470 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 6.105 -2.105 0.000 0.00 0.00 C+0 CONECT 1 2 29 CONECT 2 1 3 12 CONECT 3 2 4 9 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 26 CONECT 7 6 9 23 92 CONECT 8 9 CONECT 9 3 7 8 10 CONECT 10 9 11 CONECT 11 10 12 15 CONECT 12 2 11 13 20 CONECT 13 12 14 CONECT 14 13 CONECT 15 11 16 CONECT 16 15 17 22 CONECT 17 16 CONECT 18 19 83 CONECT 19 18 20 29 CONECT 20 12 19 21 CONECT 21 20 79 CONECT 22 16 CONECT 23 7 24 CONECT 24 23 25 CONECT 25 24 26 76 CONECT 26 6 25 27 31 CONECT 27 26 CONECT 28 29 CONECT 29 1 19 28 30 CONECT 30 29 CONECT 31 26 32 CONECT 32 31 33 CONECT 33 32 34 76 CONECT 34 33 35 CONECT 35 34 36 38 CONECT 36 35 37 44 CONECT 37 36 62 CONECT 38 35 39 CONECT 39 38 40 43 CONECT 40 39 41 50 CONECT 41 40 CONECT 42 43 CONECT 43 39 42 44 CONECT 44 36 43 45 CONECT 45 44 46 CONECT 46 45 47 71 CONECT 47 46 48 59 CONECT 48 47 49 73 CONECT 49 48 CONECT 50 40 CONECT 51 52 CONECT 52 51 53 57 CONECT 53 52 54 81 CONECT 54 53 55 CONECT 55 54 58 CONECT 56 57 CONECT 57 52 56 58 CONECT 58 55 57 59 CONECT 59 47 58 CONECT 60 61 CONECT 61 60 62 69 CONECT 62 37 61 63 CONECT 63 62 64 CONECT 64 63 65 68 CONECT 65 64 66 CONECT 66 65 CONECT 67 68 CONECT 68 64 67 69 CONECT 69 61 68 70 CONECT 70 69 CONECT 71 46 72 CONECT 72 71 73 CONECT 73 48 72 74 CONECT 74 73 CONECT 75 76 CONECT 76 25 33 75 77 CONECT 77 76 CONECT 78 79 CONECT 79 21 78 80 CONECT 80 79 CONECT 81 53 CONECT 82 83 CONECT 83 18 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 91 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 86 90 CONECT 92 7 MASTER 0 0 0 0 0 0 0 0 92 0 202 0 END 3D PDB for HMDB0040881 (Theasaponin B1)COMPND HMDB0040881 HETATM 1 C1 UNL 1 5.229 0.340 -4.592 1.00 0.00 C HETATM 2 C2 UNL 1 4.935 0.364 -3.142 1.00 0.00 C HETATM 3 O1 UNL 1 4.330 -0.633 -2.677 1.00 0.00 O HETATM 4 O2 UNL 1 5.271 1.380 -2.292 1.00 0.00 O HETATM 5 C3 UNL 1 4.977 1.381 -0.878 1.00 0.00 C HETATM 6 C4 UNL 1 3.906 2.438 -0.709 1.00 0.00 C HETATM 7 C5 UNL 1 3.746 2.988 0.675 1.00 0.00 C HETATM 8 C6 UNL 1 4.426 4.376 0.656 1.00 0.00 C HETATM 9 C7 UNL 1 4.613 2.099 1.482 1.00 0.00 C HETATM 10 C8 UNL 1 4.080 1.215 2.258 1.00 0.00 C HETATM 11 C9 UNL 1 2.641 0.975 2.434 1.00 0.00 C HETATM 12 C10 UNL 1 1.731 2.083 1.985 1.00 0.00 C HETATM 13 C11 UNL 1 0.383 1.620 1.522 1.00 0.00 C HETATM 14 C12 UNL 1 -0.701 2.051 2.531 1.00 0.00 C HETATM 15 C13 UNL 1 0.240 0.111 1.480 1.00 0.00 C HETATM 16 C14 UNL 1 -1.204 -0.266 1.182 1.00 0.00 C HETATM 17 C15 UNL 1 -1.697 0.302 -0.103 1.00 0.00 C HETATM 18 O3 UNL 1 -3.090 0.344 -0.082 1.00 0.00 O HETATM 19 C16 UNL 1 -3.671 -0.602 -0.900 1.00 0.00 C HETATM 20 O4 UNL 1 -4.158 -0.001 -2.087 1.00 0.00 O HETATM 21 C17 UNL 1 -4.724 -0.845 -2.983 1.00 0.00 C HETATM 22 C18 UNL 1 -3.968 -0.797 -4.261 1.00 0.00 C HETATM 23 O5 UNL 1 -2.972 -0.064 -4.366 1.00 0.00 O HETATM 24 O6 UNL 1 -4.388 -1.573 -5.315 1.00 0.00 O HETATM 25 C19 UNL 1 -4.765 -2.257 -2.452 1.00 0.00 C HETATM 26 O7 UNL 1 -5.479 -2.998 -3.406 1.00 0.00 O HETATM 27 C20 UNL 1 -5.565 -2.200 -1.141 1.00 0.00 C HETATM 28 O8 UNL 1 -6.719 -1.498 -1.470 1.00 0.00 O HETATM 29 C21 UNL 1 -7.892 -2.175 -1.269 1.00 0.00 C HETATM 30 O9 UNL 1 -8.564 -2.308 -2.488 1.00 0.00 O HETATM 31 C22 UNL 1 -9.847 -2.775 -2.372 1.00 0.00 C HETATM 32 C23 UNL 1 -10.218 -3.296 -1.016 1.00 0.00 C HETATM 33 O10 UNL 1 -9.655 -4.565 -0.796 1.00 0.00 O HETATM 34 C24 UNL 1 -9.884 -2.345 0.107 1.00 0.00 C HETATM 35 O11 UNL 1 -11.037 -1.725 0.558 1.00 0.00 O HETATM 36 C25 UNL 1 -8.828 -1.376 -0.363 1.00 0.00 C HETATM 37 O12 UNL 1 -9.441 -0.431 -1.178 1.00 0.00 O HETATM 38 C26 UNL 1 -9.227 0.873 -0.802 1.00 0.00 C HETATM 39 O13 UNL 1 -8.476 1.458 -1.852 1.00 0.00 O HETATM 40 C27 UNL 1 -9.098 1.284 -3.064 1.00 0.00 C HETATM 41 C28 UNL 1 -10.474 1.901 -3.153 1.00 0.00 C HETATM 42 O14 UNL 1 -11.001 1.530 -4.383 1.00 0.00 O HETATM 43 C29 UNL 1 -11.292 1.359 -1.997 1.00 0.00 C HETATM 44 O15 UNL 1 -12.514 2.014 -2.022 1.00 0.00 O HETATM 45 C30 UNL 1 -10.510 1.656 -0.736 1.00 0.00 C HETATM 46 O16 UNL 1 -11.300 1.340 0.356 1.00 0.00 O HETATM 47 C31 UNL 1 -4.739 -1.324 -0.189 1.00 0.00 C HETATM 48 O17 UNL 1 -4.238 -2.120 0.829 1.00 0.00 O HETATM 49 C32 UNL 1 -4.844 -1.809 2.050 1.00 0.00 C HETATM 50 O18 UNL 1 -5.654 -2.962 2.312 1.00 0.00 O HETATM 51 C33 UNL 1 -6.698 -2.586 3.160 1.00 0.00 C HETATM 52 C34 UNL 1 -7.496 -3.828 3.456 1.00 0.00 C HETATM 53 O19 UNL 1 -8.579 -3.559 4.307 1.00 0.00 O HETATM 54 C35 UNL 1 -6.138 -1.938 4.386 1.00 0.00 C HETATM 55 O20 UNL 1 -6.337 -0.560 4.306 1.00 0.00 O HETATM 56 C36 UNL 1 -4.642 -2.178 4.508 1.00 0.00 C HETATM 57 O21 UNL 1 -4.338 -3.516 4.704 1.00 0.00 O HETATM 58 C37 UNL 1 -3.927 -1.711 3.222 1.00 0.00 C HETATM 59 O22 UNL 1 -2.774 -2.458 3.056 1.00 0.00 O HETATM 60 C38 UNL 1 -1.230 1.664 -0.449 1.00 0.00 C HETATM 61 C39 UNL 1 -2.339 2.713 -0.324 1.00 0.00 C HETATM 62 C40 UNL 1 -0.961 1.611 -1.977 1.00 0.00 C HETATM 63 C41 UNL 1 0.041 2.108 0.146 1.00 0.00 C HETATM 64 C42 UNL 1 0.109 3.620 0.273 1.00 0.00 C HETATM 65 C43 UNL 1 1.576 3.928 0.243 1.00 0.00 C HETATM 66 C44 UNL 1 2.410 3.187 1.257 1.00 0.00 C HETATM 67 C45 UNL 1 2.655 4.289 2.347 1.00 0.00 C HETATM 68 C46 UNL 1 6.083 2.260 1.182 1.00 0.00 C HETATM 69 C47 UNL 1 6.952 1.974 2.306 1.00 0.00 C HETATM 70 C48 UNL 1 7.979 0.923 2.171 1.00 0.00 C HETATM 71 C49 UNL 1 9.365 1.558 2.007 1.00 0.00 C HETATM 72 C50 UNL 1 8.103 0.144 3.506 1.00 0.00 C HETATM 73 C51 UNL 1 7.789 -0.105 1.136 1.00 0.00 C HETATM 74 O23 UNL 1 9.095 -0.394 0.607 1.00 0.00 O HETATM 75 C52 UNL 1 9.726 -1.595 0.650 1.00 0.00 C HETATM 76 O24 UNL 1 9.150 -2.563 1.186 1.00 0.00 O HETATM 77 C53 UNL 1 11.072 -1.718 0.061 1.00 0.00 C HETATM 78 C54 UNL 1 11.775 -2.811 0.040 1.00 0.00 C HETATM 79 C55 UNL 1 13.101 -2.938 -0.537 1.00 0.00 C HETATM 80 C56 UNL 1 13.766 -1.887 -1.129 1.00 0.00 C HETATM 81 C57 UNL 1 15.034 -2.001 -1.683 1.00 0.00 C HETATM 82 C58 UNL 1 15.679 -3.225 -1.649 1.00 0.00 C HETATM 83 C59 UNL 1 15.031 -4.276 -1.065 1.00 0.00 C HETATM 84 C60 UNL 1 13.778 -4.141 -0.524 1.00 0.00 C HETATM 85 C61 UNL 1 6.910 0.187 -0.031 1.00 0.00 C HETATM 86 O25 UNL 1 7.710 -0.123 -1.193 1.00 0.00 O HETATM 87 C62 UNL 1 7.590 -1.274 -1.933 1.00 0.00 C HETATM 88 C63 UNL 1 8.475 -1.486 -3.130 1.00 0.00 C HETATM 89 O26 UNL 1 6.742 -2.138 -1.600 1.00 0.00 O HETATM 90 C64 UNL 1 6.260 1.522 -0.126 1.00 0.00 C HETATM 91 C65 UNL 1 7.196 2.325 -1.047 1.00 0.00 C HETATM 92 O27 UNL 1 7.398 1.678 -2.246 1.00 0.00 O HETATM 93 H1 UNL 1 4.272 0.325 -5.185 1.00 0.00 H HETATM 94 H2 UNL 1 5.688 -0.668 -4.795 1.00 0.00 H HETATM 95 H3 UNL 1 5.920 1.107 -4.934 1.00 0.00 H HETATM 96 H4 UNL 1 4.553 0.368 -0.690 1.00 0.00 H HETATM 97 H5 UNL 1 4.176 3.269 -1.390 1.00 0.00 H HETATM 98 H6 UNL 1 3.010 1.979 -1.154 1.00 0.00 H HETATM 99 H7 UNL 1 5.131 4.463 -0.205 1.00 0.00 H HETATM 100 H8 UNL 1 4.913 4.621 1.594 1.00 0.00 H HETATM 101 H9 UNL 1 3.682 5.177 0.430 1.00 0.00 H HETATM 102 H10 UNL 1 4.781 0.587 2.828 1.00 0.00 H HETATM 103 H11 UNL 1 2.497 0.690 3.520 1.00 0.00 H HETATM 104 H12 UNL 1 2.428 0.014 1.904 1.00 0.00 H HETATM 105 H13 UNL 1 1.474 2.557 3.019 1.00 0.00 H HETATM 106 H14 UNL 1 -1.706 1.985 2.147 1.00 0.00 H HETATM 107 H15 UNL 1 -0.614 1.301 3.370 1.00 0.00 H HETATM 108 H16 UNL 1 -0.439 3.015 3.022 1.00 0.00 H HETATM 109 H17 UNL 1 0.425 -0.261 2.507 1.00 0.00 H HETATM 110 H18 UNL 1 0.838 -0.363 0.700 1.00 0.00 H HETATM 111 H19 UNL 1 -1.856 -0.018 2.036 1.00 0.00 H HETATM 112 H20 UNL 1 -1.187 -1.378 1.134 1.00 0.00 H HETATM 113 H21 UNL 1 -1.433 -0.479 -0.885 1.00 0.00 H HETATM 114 H22 UNL 1 -2.852 -1.273 -1.228 1.00 0.00 H HETATM 115 H23 UNL 1 -5.778 -0.461 -3.156 1.00 0.00 H HETATM 116 H24 UNL 1 -5.240 -1.420 -5.837 1.00 0.00 H HETATM 117 H25 UNL 1 -3.756 -2.635 -2.308 1.00 0.00 H HETATM 118 H26 UNL 1 -6.150 -2.417 -3.812 1.00 0.00 H HETATM 119 H27 UNL 1 -5.751 -3.206 -0.752 1.00 0.00 H HETATM 120 H28 UNL 1 -7.779 -3.174 -0.865 1.00 0.00 H HETATM 121 H29 UNL 1 -9.936 -3.652 -3.078 1.00 0.00 H HETATM 122 H30 UNL 1 -10.568 -2.024 -2.737 1.00 0.00 H HETATM 123 H31 UNL 1 -11.311 -3.465 -1.014 1.00 0.00 H HETATM 124 H32 UNL 1 -9.656 -4.724 0.181 1.00 0.00 H HETATM 125 H33 UNL 1 -9.485 -2.939 0.974 1.00 0.00 H HETATM 126 H34 UNL 1 -10.917 -1.274 1.418 1.00 0.00 H HETATM 127 H35 UNL 1 -8.268 -0.916 0.472 1.00 0.00 H HETATM 128 H36 UNL 1 -8.602 0.990 0.108 1.00 0.00 H HETATM 129 H37 UNL 1 -9.181 0.226 -3.357 1.00 0.00 H HETATM 130 H38 UNL 1 -8.439 1.760 -3.835 1.00 0.00 H HETATM 131 H39 UNL 1 -10.381 3.008 -3.048 1.00 0.00 H HETATM 132 H40 UNL 1 -11.601 0.770 -4.272 1.00 0.00 H HETATM 133 H41 UNL 1 -11.407 0.265 -2.109 1.00 0.00 H HETATM 134 H42 UNL 1 -12.832 2.069 -2.956 1.00 0.00 H HETATM 135 H43 UNL 1 -10.291 2.752 -0.754 1.00 0.00 H HETATM 136 H44 UNL 1 -12.270 1.422 0.197 1.00 0.00 H HETATM 137 H45 UNL 1 -5.464 -0.564 0.248 1.00 0.00 H HETATM 138 H46 UNL 1 -5.537 -0.964 1.905 1.00 0.00 H HETATM 139 H47 UNL 1 -7.363 -1.907 2.581 1.00 0.00 H HETATM 140 H48 UNL 1 -7.867 -4.226 2.464 1.00 0.00 H HETATM 141 H49 UNL 1 -6.833 -4.601 3.866 1.00 0.00 H HETATM 142 H50 UNL 1 -8.598 -2.576 4.475 1.00 0.00 H HETATM 143 H51 UNL 1 -6.594 -2.362 5.298 1.00 0.00 H HETATM 144 H52 UNL 1 -6.384 -0.199 5.224 1.00 0.00 H HETATM 145 H53 UNL 1 -4.282 -1.599 5.380 1.00 0.00 H HETATM 146 H54 UNL 1 -4.424 -3.707 5.673 1.00 0.00 H HETATM 147 H55 UNL 1 -3.633 -0.666 3.453 1.00 0.00 H HETATM 148 H56 UNL 1 -2.895 -3.332 2.640 1.00 0.00 H HETATM 149 H57 UNL 1 -3.319 2.247 -0.109 1.00 0.00 H HETATM 150 H58 UNL 1 -2.504 3.269 -1.291 1.00 0.00 H HETATM 151 H59 UNL 1 -2.077 3.526 0.385 1.00 0.00 H HETATM 152 H60 UNL 1 -1.963 1.605 -2.446 1.00 0.00 H HETATM 153 H61 UNL 1 -0.465 2.530 -2.320 1.00 0.00 H HETATM 154 H62 UNL 1 -0.335 0.749 -2.216 1.00 0.00 H HETATM 155 H63 UNL 1 0.851 1.728 -0.510 1.00 0.00 H HETATM 156 H64 UNL 1 -0.292 3.975 1.243 1.00 0.00 H HETATM 157 H65 UNL 1 -0.386 4.130 -0.572 1.00 0.00 H HETATM 158 H66 UNL 1 1.930 3.634 -0.777 1.00 0.00 H HETATM 159 H67 UNL 1 1.649 5.035 0.307 1.00 0.00 H HETATM 160 H68 UNL 1 3.577 4.135 2.882 1.00 0.00 H HETATM 161 H69 UNL 1 2.584 5.292 1.940 1.00 0.00 H HETATM 162 H70 UNL 1 1.775 4.218 3.065 1.00 0.00 H HETATM 163 H71 UNL 1 6.223 3.322 0.920 1.00 0.00 H HETATM 164 H72 UNL 1 6.328 1.745 3.212 1.00 0.00 H HETATM 165 H73 UNL 1 7.509 2.904 2.667 1.00 0.00 H HETATM 166 H74 UNL 1 10.030 1.391 2.855 1.00 0.00 H HETATM 167 H75 UNL 1 9.892 1.237 1.111 1.00 0.00 H HETATM 168 H76 UNL 1 9.218 2.681 1.975 1.00 0.00 H HETATM 169 H77 UNL 1 7.288 -0.612 3.580 1.00 0.00 H HETATM 170 H78 UNL 1 9.103 -0.251 3.657 1.00 0.00 H HETATM 171 H79 UNL 1 7.900 0.900 4.294 1.00 0.00 H HETATM 172 H80 UNL 1 7.486 -1.115 1.579 1.00 0.00 H HETATM 173 H81 UNL 1 11.489 -0.828 -0.380 1.00 0.00 H HETATM 174 H82 UNL 1 11.329 -3.692 0.490 1.00 0.00 H HETATM 175 H83 UNL 1 13.316 -0.914 -1.185 1.00 0.00 H HETATM 176 H84 UNL 1 15.535 -1.167 -2.139 1.00 0.00 H HETATM 177 H85 UNL 1 16.663 -3.357 -2.067 1.00 0.00 H HETATM 178 H86 UNL 1 15.497 -5.269 -1.012 1.00 0.00 H HETATM 179 H87 UNL 1 13.290 -4.992 -0.067 1.00 0.00 H HETATM 180 H88 UNL 1 6.167 -0.678 -0.032 1.00 0.00 H HETATM 181 H89 UNL 1 8.173 -2.425 -3.637 1.00 0.00 H HETATM 182 H90 UNL 1 8.328 -0.678 -3.868 1.00 0.00 H HETATM 183 H91 UNL 1 9.542 -1.612 -2.825 1.00 0.00 H HETATM 184 H92 UNL 1 8.183 2.300 -0.507 1.00 0.00 H HETATM 185 H93 UNL 1 6.924 3.369 -1.136 1.00 0.00 H HETATM 186 H94 UNL 1 7.569 2.351 -2.947 1.00 0.00 H CONECT 1 2 93 94 95 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 90 96 CONECT 6 7 97 98 CONECT 7 8 9 66 CONECT 8 99 100 101 CONECT 9 10 10 68 CONECT 10 11 102 CONECT 11 12 103 104 CONECT 12 13 66 105 CONECT 13 14 15 63 CONECT 14 106 107 108 CONECT 15 16 109 110 CONECT 16 17 111 112 CONECT 17 18 60 113 CONECT 18 19 CONECT 19 20 47 114 CONECT 20 21 CONECT 21 22 25 115 CONECT 22 23 23 24 CONECT 24 116 CONECT 25 26 27 117 CONECT 26 118 CONECT 27 28 47 119 CONECT 28 29 CONECT 29 30 36 120 CONECT 30 31 CONECT 31 32 121 122 CONECT 32 33 34 123 CONECT 33 124 CONECT 34 35 36 125 CONECT 35 126 CONECT 36 37 127 CONECT 37 38 CONECT 38 39 45 128 CONECT 39 40 CONECT 40 41 129 130 CONECT 41 42 43 131 CONECT 42 132 CONECT 43 44 45 133 CONECT 44 134 CONECT 45 46 135 CONECT 46 136 CONECT 47 48 137 CONECT 48 49 CONECT 49 50 58 138 CONECT 50 51 CONECT 51 52 54 139 CONECT 52 53 140 141 CONECT 53 142 CONECT 54 55 56 143 CONECT 55 144 CONECT 56 57 58 145 CONECT 57 146 CONECT 58 59 147 CONECT 59 148 CONECT 60 61 62 63 CONECT 61 149 150 151 CONECT 62 152 153 154 CONECT 63 64 155 CONECT 64 65 156 157 CONECT 65 66 158 159 CONECT 66 67 CONECT 67 160 161 162 CONECT 68 69 90 163 CONECT 69 70 164 165 CONECT 70 71 72 73 CONECT 71 166 167 168 CONECT 72 169 170 171 CONECT 73 74 85 172 CONECT 74 75 CONECT 75 76 76 77 CONECT 77 78 78 173 CONECT 78 79 174 CONECT 79 80 80 84 CONECT 80 81 175 CONECT 81 82 82 176 CONECT 82 83 177 CONECT 83 84 84 178 CONECT 84 179 CONECT 85 86 90 180 CONECT 86 87 CONECT 87 88 89 89 CONECT 88 181 182 183 CONECT 90 91 CONECT 91 92 184 185 CONECT 92 186 END SMILES for HMDB0040881 (Theasaponin B1)CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO INCHI for HMDB0040881 (Theasaponin B1)InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+ 3D Structure for HMDB0040881 (Theasaponin B1) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H94O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1307.4257 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1306.598247802 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-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-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-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 | 160539-68-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DTIRRQKBWVMPSW-OBGWFSINSA-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 | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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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 | FDB020714 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00032326 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752967 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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