Showing metabocard for Capsianoside C (HMDB0029906)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:33:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0029906 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsianoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsianoside C belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Based on a literature review a small amount of articles have been published on Capsianoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0029906 (Capsianoside C)
Mrv0541 05061304542D
120126 0 0 0 0 999 V2000
5.9072 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 -8.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4296 -9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 -5.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 -9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -6.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -10.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 -7.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 -10.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 -9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 -9.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 -7.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8421 -9.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -4.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 -11.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4296 -7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 -11.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 -8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1296 -9.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -9.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 -6.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 -8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1296 -7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 1 2 0 0 0 0
14 2 2 0 0 0 0
20 15 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 16 1 0 0 0 0
25 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
38 3 1 0 0 0 0
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38 23 1 0 0 0 0
39 4 1 0 0 0 0
39 21 1 0 0 0 0
39 26 2 0 0 0 0
40 5 1 0 0 0 0
40 22 1 0 0 0 0
40 27 2 0 0 0 0
41 6 1 0 0 0 0
41 24 2 0 0 0 0
41 30 1 0 0 0 0
42 7 1 0 0 0 0
42 25 2 0 0 0 0
42 36 1 0 0 0 0
43 8 1 0 0 0 0
43 31 2 0 0 0 0
44 9 1 0 0 0 0
45 10 1 0 0 0 0
46 30 1 0 0 0 0
46 31 1 0 0 0 0
47 32 1 0 0 0 0
48 33 1 0 0 0 0
49 34 1 0 0 0 0
50 35 1 0 0 0 0
51 37 1 0 0 0 0
52 44 1 0 0 0 0
53 45 1 0 0 0 0
54 47 1 0 0 0 0
55 48 1 0 0 0 0
56 49 1 0 0 0 0
57 50 1 0 0 0 0
58 51 1 0 0 0 0
59 54 1 0 0 0 0
60 55 1 0 0 0 0
61 58 1 0 0 0 0
62 52 1 0 0 0 0
63 56 1 0 0 0 0
64 57 1 0 0 0 0
65 59 1 0 0 0 0
66 60 1 0 0 0 0
67 61 1 0 0 0 0
69 53 1 0 0 0 0
69 68 1 0 0 0 0
70 62 1 0 0 0 0
71 63 1 0 0 0 0
72 64 1 0 0 0 0
73 43 1 0 0 0 0
74 68 1 0 0 0 0
75 65 1 0 0 0 0
76 66 1 0 0 0 0
77 67 1 0 0 0 0
78 70 1 0 0 0 0
79 71 1 0 0 0 0
80 72 1 0 0 0 0
81 11 1 0 0 0 0
81 13 1 0 0 0 0
81 28 1 0 0 0 0
82 12 1 0 0 0 0
82 14 1 0 0 0 0
82 29 1 0 0 0 0
83 32 1 0 0 0 0
84 33 1 0 0 0 0
85 34 1 0 0 0 0
86 35 1 0 0 0 0
87 46 1 0 0 0 0
88 52 1 0 0 0 0
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97 61 1 0 0 0 0
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100 64 1 0 0 0 0
101 65 1 0 0 0 0
102 66 1 0 0 0 0
103 67 1 0 0 0 0
104 68 1 0 0 0 0
105 73 2 0 0 0 0
106 36 1 0 0 0 0
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107 37 1 0 0 0 0
107 78 1 0 0 0 0
108 45 1 0 0 0 0
108 74 1 0 0 0 0
109 44 1 0 0 0 0
109 78 1 0 0 0 0
110 47 1 0 0 0 0
110 75 1 0 0 0 0
111 48 1 0 0 0 0
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114 51 1 0 0 0 0
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115 70 1 0 0 0 0
115 73 1 0 0 0 0
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116 77 1 0 0 0 0
117 71 1 0 0 0 0
117 75 1 0 0 0 0
118 72 1 0 0 0 0
118 76 1 0 0 0 0
119 79 1 0 0 0 0
119 81 1 0 0 0 0
120 80 1 0 0 0 0
120 82 1 0 0 0 0
M END
3D MOL for HMDB0029906 (Capsianoside C)HMDB0029906
RDKit 3D
Capsianoside C
254260 0 0 0 0 0 0 0 0999 V2000
-0.4700 -0.6861 -5.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 -1.6573 -4.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 -1.5648 -3.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 -0.3866 -4.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -1.3252 -2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -1.1828 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -0.9839 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 -1.7895 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 -2.8616 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -1.6357 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 -1.2834 3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 -2.1630 3.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -1.6089 3.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -0.1241 3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -2.3670 3.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2162 -2.3333 2.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8889 -2.8761 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9112 -2.2524 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -3.0207 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2553 -0.8411 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2178 -0.0856 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5502 1.2714 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 1.6184 -1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2804 2.8913 -2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6777 3.2535 -3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 3.9328 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 5.0449 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 3.5532 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3141 4.0395 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 4.8853 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 4.3171 1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 5.0418 2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 4.3281 3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 5.0030 4.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 5.0645 5.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 6.4167 5.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 6.5953 6.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 7.2393 5.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 5.3733 6.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 4.7591 6.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 4.3791 7.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 3.1070 7.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 4.5841 6.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 3.4228 6.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 3.2742 7.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 4.2309 7.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 2.0224 7.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 1.9041 7.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 0.9912 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 -0.2891 6.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -1.1787 5.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 -0.3790 5.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 0.1716 4.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 -0.3135 3.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 1.1343 4.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 1.8018 3.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 1.5893 2.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1634 0.1411 2.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 -0.8527 3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6794 -0.2509 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9597 -1.6503 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 -2.2531 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 -2.1942 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -2.7517 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 -3.2672 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 -3.6160 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6595 -1.0838 -1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 -0.9045 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -1.3466 -3.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1468 -1.5447 -4.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4956 -1.0028 -5.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2727 0.3489 -5.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5485 -1.0312 -4.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0184 -0.8501 -5.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6492 0.3179 -3.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9693 0.5041 -3.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 0.4575 -2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1684 1.1834 -1.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 2.3896 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 2.4835 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 3.7507 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5562 1.4001 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1368 6.3747 5.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
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120254 1 0
M END
3D SDF for HMDB0029906 (Capsianoside C)
Mrv0541 05061304542D
120126 0 0 0 0 999 V2000
5.9072 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 -8.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.0026 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 -9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -10.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4302 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 -10.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 -9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 -9.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 -7.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8421 -9.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -4.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 -11.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4296 -7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 -11.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6046 -8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1296 -9.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1921 -9.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 -6.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9546 -8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1296 -7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 1 2 0 0 0 0
14 2 2 0 0 0 0
20 15 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 16 1 0 0 0 0
25 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
38 3 1 0 0 0 0
38 20 2 0 0 0 0
38 23 1 0 0 0 0
39 4 1 0 0 0 0
39 21 1 0 0 0 0
39 26 2 0 0 0 0
40 5 1 0 0 0 0
40 22 1 0 0 0 0
40 27 2 0 0 0 0
41 6 1 0 0 0 0
41 24 2 0 0 0 0
41 30 1 0 0 0 0
42 7 1 0 0 0 0
42 25 2 0 0 0 0
42 36 1 0 0 0 0
43 8 1 0 0 0 0
43 31 2 0 0 0 0
44 9 1 0 0 0 0
45 10 1 0 0 0 0
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46 31 1 0 0 0 0
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48 33 1 0 0 0 0
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50 35 1 0 0 0 0
51 37 1 0 0 0 0
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53 45 1 0 0 0 0
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55 48 1 0 0 0 0
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60 55 1 0 0 0 0
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62 52 1 0 0 0 0
63 56 1 0 0 0 0
64 57 1 0 0 0 0
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66 60 1 0 0 0 0
67 61 1 0 0 0 0
69 53 1 0 0 0 0
69 68 1 0 0 0 0
70 62 1 0 0 0 0
71 63 1 0 0 0 0
72 64 1 0 0 0 0
73 43 1 0 0 0 0
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75 65 1 0 0 0 0
76 66 1 0 0 0 0
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78 70 1 0 0 0 0
79 71 1 0 0 0 0
80 72 1 0 0 0 0
81 11 1 0 0 0 0
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81 28 1 0 0 0 0
82 12 1 0 0 0 0
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84 33 1 0 0 0 0
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86 35 1 0 0 0 0
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102 66 1 0 0 0 0
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109 44 1 0 0 0 0
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115 70 1 0 0 0 0
115 73 1 0 0 0 0
116 69 1 0 0 0 0
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117 71 1 0 0 0 0
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118 72 1 0 0 0 0
118 76 1 0 0 0 0
119 79 1 0 0 0 0
119 81 1 0 0 0 0
120 80 1 0 0 0 0
120 82 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029906
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+
> <INCHI_KEY>
AWBYFCMZVKGNSB-RPQRBYGFSA-N
> <FORMULA>
C82H134O38
> <MOLECULAR_WEIGHT>
1727.9186
> <EXACT_MASS>
1726.855309924
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
181.72512798740848
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
> <ALOGPS_LOGP>
1.07
> <JCHEM_LOGP>
-0.7902727476666636
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.061469651873953
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.670791391356982
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628761973063
> <JCHEM_POLAR_SURFACE_AREA>
600.5800000000004
> <JCHEM_REFRACTIVITY>
420.9444999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0029906 (Capsianoside C)HMDB0029906
RDKit 3D
Capsianoside C
254260 0 0 0 0 0 0 0 0999 V2000
-0.4700 -0.6861 -5.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 -1.6573 -4.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 -1.5648 -3.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 -0.3866 -4.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -1.3252 -2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -1.1828 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -0.9839 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 -1.7895 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 -2.8616 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -1.6357 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 -1.2834 3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 -2.1630 3.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9266 -1.6089 3.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -0.1241 3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -2.3670 3.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2162 -2.3333 2.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8889 -2.8761 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9112 -2.2524 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -3.0207 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2553 -0.8411 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2178 -0.0856 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5502 1.2714 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 1.6184 -1.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2804 2.8913 -2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6777 3.2535 -3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 3.9328 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 5.0449 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 3.5532 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3141 4.0395 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 4.8853 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 4.3171 1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 5.0418 2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 4.3281 3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 5.0030 4.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 5.0645 5.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 6.4167 5.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 6.5953 6.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 7.2393 5.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 5.3733 6.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9191 4.7591 6.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 4.3791 7.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 3.1070 7.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 4.5841 6.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 3.4228 6.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 3.2742 7.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 4.2309 7.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 2.0224 7.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 1.9041 7.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 0.9912 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 -0.2891 6.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -1.1787 5.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 -0.3790 5.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 0.1716 4.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 -0.3135 3.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 1.1343 4.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 1.8018 3.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 1.5893 2.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1634 0.1411 2.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 -0.8527 3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6794 -0.2509 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9597 -1.6503 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 -2.2531 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 -2.1942 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -2.7517 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 -3.2672 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 -3.6160 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6595 -1.0838 -1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 -0.9045 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -1.3466 -3.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1468 -1.5447 -4.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4956 -1.0028 -5.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2727 0.3489 -5.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5485 -1.0312 -4.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0184 -0.8501 -5.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6492 0.3179 -3.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9693 0.5041 -3.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 0.4575 -2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1684 1.1834 -1.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 2.3896 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 2.4835 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 3.7507 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 3.7695 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 2.8085 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 4.7583 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 4.9007 1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5188 4.3804 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2495 5.5091 -0.7416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4876 3.5081 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8097 3.0397 -1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 6.4145 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7838 6.7207 2.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 6.5217 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 5.6440 -0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 6.2237 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3998 7.2480 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5646 2.1121 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 1.6161 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 -2.7738 -4.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 -3.1489 -5.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5136 -3.2022 -5.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -3.3130 -6.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2952 -3.2729 -7.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8390 -2.0934 -6.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -4.6804 -7.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 -5.6223 -6.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8340 -4.8037 -7.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 -3.8978 -7.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 -4.4757 -5.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 -5.4570 -4.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 -5.9277 -4.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0825 -5.7786 -2.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3963 -6.5546 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 -6.0501 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -6.9274 -0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -8.0143 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 -8.8063 -1.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -8.2546 -3.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 -7.7851 -3.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 -7.3775 -4.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 -7.7046 -4.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 0.2004 -5.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4164 -0.7539 -6.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 -2.5171 -4.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 -0.3192 -4.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 0.5368 -4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -0.3524 -5.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 -0.3891 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 -2.1480 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6226 -0.2620 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0029906 (Capsianoside C)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 11.027 2.874 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -21.339 -16.940 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -18.672 -9.240 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.877 1.540 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -19.235 -15.964 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.797 1.540 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -21.339 -15.400 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -16.004 -7.700 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -18.672 -12.320 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.671 -6.930 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 16.004 10.780 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -26.935 -18.631 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.672 3.080 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -25.395 -10.629 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -14.671 -5.390 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.671 10.010 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -25.395 -18.631 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -24.625 -11.963 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 13.337 10.780 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -24.625 -19.965 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.338 5.390 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -25.395 -13.296 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 12.003 10.010 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -23.085 -19.965 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -24.625 -14.630 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 12.003 8.470 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -22.315 -18.631 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 14.671 5.390 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -23.085 -14.630 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 13.337 7.700 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -23.085 -17.297 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 14.671 3.850 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -22.315 -13.296 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -20.005 -14.630 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 16.004 12.320 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -27.705 -17.297 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 18.672 1.540 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -24.625 -9.295 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 13.337 12.320 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -25.395 -21.298 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 18.672 6.160 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -26.935 -13.296 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 10.669 10.780 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -22.315 -21.298 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 16.004 7.700 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -25.395 -15.964 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 10.669 7.700 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -20.775 -18.631 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 14.671 8.470 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -24.625 -17.297 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 16.004 3.080 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -23.085 -11.963 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 0.000 -12.320 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 13.337 6.160 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 -22.315 -15.964 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 13.337 3.080 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 -20.775 -13.296 0.000 0.00 0.00 O+0 CONECT 1 13 CONECT 2 14 CONECT 3 38 CONECT 4 39 CONECT 5 40 CONECT 6 41 CONECT 7 42 CONECT 8 43 CONECT 9 44 CONECT 10 45 CONECT 11 81 CONECT 12 82 CONECT 13 1 81 CONECT 14 2 82 CONECT 15 20 21 CONECT 16 22 24 CONECT 17 23 25 CONECT 18 26 28 CONECT 19 27 29 CONECT 20 15 38 CONECT 21 15 39 CONECT 22 16 40 CONECT 23 17 38 CONECT 24 16 41 CONECT 25 17 42 CONECT 26 18 39 CONECT 27 19 40 CONECT 28 18 81 CONECT 29 19 82 CONECT 30 41 46 CONECT 31 43 46 CONECT 32 47 83 CONECT 33 48 84 CONECT 34 49 85 CONECT 35 50 86 CONECT 36 42 106 CONECT 37 51 107 CONECT 38 3 20 23 CONECT 39 4 21 26 CONECT 40 5 22 27 CONECT 41 6 24 30 CONECT 42 7 25 36 CONECT 43 8 31 73 CONECT 44 9 52 109 CONECT 45 10 53 108 CONECT 46 30 31 87 CONECT 47 32 54 110 CONECT 48 33 55 111 CONECT 49 34 56 112 CONECT 50 35 57 113 CONECT 51 37 58 114 CONECT 52 44 62 88 CONECT 53 45 69 89 CONECT 54 47 59 90 CONECT 55 48 60 91 CONECT 56 49 63 92 CONECT 57 50 64 93 CONECT 58 51 61 94 CONECT 59 54 65 95 CONECT 60 55 66 96 CONECT 61 58 67 97 CONECT 62 52 70 98 CONECT 63 56 71 99 CONECT 64 57 72 100 CONECT 65 59 75 101 CONECT 66 60 76 102 CONECT 67 61 77 103 CONECT 68 69 74 104 CONECT 69 53 68 116 CONECT 70 62 78 115 CONECT 71 63 79 117 CONECT 72 64 80 118 CONECT 73 43 105 115 CONECT 74 68 106 108 CONECT 75 65 110 117 CONECT 76 66 111 118 CONECT 77 67 114 116 CONECT 78 70 107 109 CONECT 79 71 112 119 CONECT 80 72 113 120 CONECT 81 11 13 28 119 CONECT 82 12 14 29 120 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 35 CONECT 87 46 CONECT 88 52 CONECT 89 53 CONECT 90 54 CONECT 91 55 CONECT 92 56 CONECT 93 57 CONECT 94 58 CONECT 95 59 CONECT 96 60 CONECT 97 61 CONECT 98 62 CONECT 99 63 CONECT 100 64 CONECT 101 65 CONECT 102 66 CONECT 103 67 CONECT 104 68 CONECT 105 73 CONECT 106 36 74 CONECT 107 37 78 CONECT 108 45 74 CONECT 109 44 78 CONECT 110 47 75 CONECT 111 48 76 CONECT 112 49 79 CONECT 113 50 80 CONECT 114 51 77 CONECT 115 70 73 CONECT 116 69 77 CONECT 117 71 75 CONECT 118 72 76 CONECT 119 79 81 CONECT 120 80 82 MASTER 0 0 0 0 0 0 0 0 120 0 252 0 END 3D PDB for HMDB0029906 (Capsianoside C)COMPND HMDB0029906 HETATM 1 C1 UNL 1 -0.470 -0.686 -5.500 1.00 0.00 C HETATM 2 C2 UNL 1 -0.095 -1.657 -4.697 1.00 0.00 C HETATM 3 C3 UNL 1 1.204 -1.565 -3.992 1.00 0.00 C HETATM 4 C4 UNL 1 1.979 -0.387 -4.493 1.00 0.00 C HETATM 5 C5 UNL 1 0.873 -1.325 -2.522 1.00 0.00 C HETATM 6 C6 UNL 1 2.132 -1.183 -1.683 1.00 0.00 C HETATM 7 C7 UNL 1 1.654 -0.984 -0.270 1.00 0.00 C HETATM 8 C8 UNL 1 2.098 -1.790 0.705 1.00 0.00 C HETATM 9 C9 UNL 1 3.075 -2.862 0.304 1.00 0.00 C HETATM 10 C10 UNL 1 1.601 -1.636 2.066 1.00 0.00 C HETATM 11 C11 UNL 1 2.562 -1.283 3.129 1.00 0.00 C HETATM 12 C12 UNL 1 3.694 -2.163 3.388 1.00 0.00 C HETATM 13 C13 UNL 1 4.927 -1.609 3.400 1.00 0.00 C HETATM 14 C14 UNL 1 5.045 -0.124 3.141 1.00 0.00 C HETATM 15 C15 UNL 1 6.156 -2.367 3.686 1.00 0.00 C HETATM 16 C16 UNL 1 7.216 -2.333 2.631 1.00 0.00 C HETATM 17 C17 UNL 1 6.889 -2.876 1.325 1.00 0.00 C HETATM 18 C18 UNL 1 6.911 -2.252 0.157 1.00 0.00 C HETATM 19 C19 UNL 1 6.537 -3.021 -1.076 1.00 0.00 C HETATM 20 C20 UNL 1 7.255 -0.841 0.034 1.00 0.00 C HETATM 21 O1 UNL 1 6.218 -0.086 -0.536 1.00 0.00 O HETATM 22 C21 UNL 1 6.550 1.271 -0.648 1.00 0.00 C HETATM 23 O2 UNL 1 6.726 1.618 -1.995 1.00 0.00 O HETATM 24 C22 UNL 1 7.280 2.891 -2.082 1.00 0.00 C HETATM 25 C23 UNL 1 7.678 3.253 -3.480 1.00 0.00 C HETATM 26 C24 UNL 1 6.447 3.933 -1.411 1.00 0.00 C HETATM 27 O3 UNL 1 7.257 5.045 -1.033 1.00 0.00 O HETATM 28 C25 UNL 1 5.644 3.553 -0.245 1.00 0.00 C HETATM 29 O4 UNL 1 4.314 4.040 -0.375 1.00 0.00 O HETATM 30 C26 UNL 1 3.975 4.885 0.668 1.00 0.00 C HETATM 31 O5 UNL 1 2.875 4.317 1.322 1.00 0.00 O HETATM 32 C27 UNL 1 2.515 5.042 2.454 1.00 0.00 C HETATM 33 C28 UNL 1 1.400 4.328 3.150 1.00 0.00 C HETATM 34 O6 UNL 1 0.996 5.003 4.317 1.00 0.00 O HETATM 35 C29 UNL 1 2.007 5.064 5.234 1.00 0.00 C HETATM 36 O7 UNL 1 2.371 6.417 5.408 1.00 0.00 O HETATM 37 C30 UNL 1 3.366 6.595 6.328 1.00 0.00 C HETATM 38 C31 UNL 1 4.540 7.239 5.573 1.00 0.00 C HETATM 39 C32 UNL 1 3.902 5.373 6.988 1.00 0.00 C HETATM 40 O8 UNL 1 4.919 4.759 6.229 1.00 0.00 O HETATM 41 C33 UNL 1 2.844 4.379 7.415 1.00 0.00 C HETATM 42 O9 UNL 1 3.311 3.107 7.119 1.00 0.00 O HETATM 43 C34 UNL 1 1.574 4.584 6.572 1.00 0.00 C HETATM 44 O10 UNL 1 0.813 3.423 6.511 1.00 0.00 O HETATM 45 C35 UNL 1 -0.414 3.274 7.129 1.00 0.00 C HETATM 46 O11 UNL 1 -0.884 4.231 7.778 1.00 0.00 O HETATM 47 C36 UNL 1 -1.203 2.022 7.064 1.00 0.00 C HETATM 48 C37 UNL 1 -2.481 1.904 7.804 1.00 0.00 C HETATM 49 C38 UNL 1 -0.770 0.991 6.371 1.00 0.00 C HETATM 50 C39 UNL 1 -1.421 -0.289 6.217 1.00 0.00 C HETATM 51 O12 UNL 1 -0.560 -1.179 5.501 1.00 0.00 O HETATM 52 C40 UNL 1 -2.803 -0.379 5.715 1.00 0.00 C HETATM 53 C41 UNL 1 -3.090 0.172 4.386 1.00 0.00 C HETATM 54 C42 UNL 1 -2.401 -0.313 3.183 1.00 0.00 C HETATM 55 C43 UNL 1 -4.001 1.134 4.284 1.00 0.00 C HETATM 56 C44 UNL 1 -4.422 1.802 3.053 1.00 0.00 C HETATM 57 C45 UNL 1 -5.896 1.589 2.793 1.00 0.00 C HETATM 58 C46 UNL 1 -6.163 0.141 2.620 1.00 0.00 C HETATM 59 C47 UNL 1 -5.973 -0.853 3.709 1.00 0.00 C HETATM 60 C48 UNL 1 -6.679 -0.251 1.421 1.00 0.00 C HETATM 61 C49 UNL 1 -6.960 -1.650 1.173 1.00 0.00 C HETATM 62 C50 UNL 1 -6.541 -2.253 -0.105 1.00 0.00 C HETATM 63 C51 UNL 1 -5.142 -2.194 -0.544 1.00 0.00 C HETATM 64 C52 UNL 1 -4.189 -2.752 0.459 1.00 0.00 C HETATM 65 C53 UNL 1 -5.018 -3.267 -1.697 1.00 0.00 C HETATM 66 C54 UNL 1 -3.793 -3.616 -2.002 1.00 0.00 C HETATM 67 O13 UNL 1 -4.659 -1.084 -1.186 1.00 0.00 O HETATM 68 C55 UNL 1 -5.267 -0.904 -2.417 1.00 0.00 C HETATM 69 O14 UNL 1 -4.387 -1.347 -3.459 1.00 0.00 O HETATM 70 C56 UNL 1 -5.147 -1.545 -4.590 1.00 0.00 C HETATM 71 C57 UNL 1 -4.496 -1.003 -5.858 1.00 0.00 C HETATM 72 O15 UNL 1 -4.273 0.349 -5.795 1.00 0.00 O HETATM 73 C58 UNL 1 -6.548 -1.031 -4.571 1.00 0.00 C HETATM 74 O16 UNL 1 -7.018 -0.850 -5.910 1.00 0.00 O HETATM 75 C59 UNL 1 -6.649 0.318 -3.944 1.00 0.00 C HETATM 76 O17 UNL 1 -7.969 0.504 -3.527 1.00 0.00 O HETATM 77 C60 UNL 1 -5.678 0.458 -2.771 1.00 0.00 C HETATM 78 O18 UNL 1 -6.168 1.183 -1.726 1.00 0.00 O HETATM 79 C61 UNL 1 -5.483 2.390 -1.557 1.00 0.00 C HETATM 80 O19 UNL 1 -4.794 2.483 -0.353 1.00 0.00 O HETATM 81 C62 UNL 1 -4.158 3.751 -0.412 1.00 0.00 C HETATM 82 C63 UNL 1 -2.838 3.769 0.289 1.00 0.00 C HETATM 83 O20 UNL 1 -2.027 2.809 -0.351 1.00 0.00 O HETATM 84 C64 UNL 1 -5.150 4.758 0.084 1.00 0.00 C HETATM 85 O21 UNL 1 -5.127 4.901 1.480 1.00 0.00 O HETATM 86 C65 UNL 1 -6.519 4.380 -0.402 1.00 0.00 C HETATM 87 O22 UNL 1 -7.250 5.509 -0.742 1.00 0.00 O HETATM 88 C66 UNL 1 -6.488 3.508 -1.643 1.00 0.00 C HETATM 89 O23 UNL 1 -7.810 3.040 -1.793 1.00 0.00 O HETATM 90 C67 UNL 1 2.093 6.415 1.961 1.00 0.00 C HETATM 91 O24 UNL 1 0.784 6.721 2.327 1.00 0.00 O HETATM 92 C68 UNL 1 2.169 6.522 0.455 1.00 0.00 C HETATM 93 O25 UNL 1 1.291 5.644 -0.180 1.00 0.00 O HETATM 94 C69 UNL 1 3.592 6.224 0.054 1.00 0.00 C HETATM 95 O26 UNL 1 4.400 7.248 0.559 1.00 0.00 O HETATM 96 C70 UNL 1 5.565 2.112 0.050 1.00 0.00 C HETATM 97 O27 UNL 1 4.243 1.616 -0.101 1.00 0.00 O HETATM 98 O28 UNL 1 1.912 -2.774 -4.088 1.00 0.00 O HETATM 99 C71 UNL 1 2.162 -3.149 -5.385 1.00 0.00 C HETATM 100 O29 UNL 1 3.514 -3.202 -5.606 1.00 0.00 O HETATM 101 C72 UNL 1 3.786 -3.313 -6.979 1.00 0.00 C HETATM 102 C73 UNL 1 5.295 -3.273 -7.167 1.00 0.00 C HETATM 103 O30 UNL 1 5.839 -2.093 -6.694 1.00 0.00 O HETATM 104 C74 UNL 1 3.310 -4.680 -7.416 1.00 0.00 C HETATM 105 O31 UNL 1 4.075 -5.622 -6.752 1.00 0.00 O HETATM 106 C75 UNL 1 1.834 -4.804 -7.139 1.00 0.00 C HETATM 107 O32 UNL 1 1.174 -3.898 -7.970 1.00 0.00 O HETATM 108 C76 UNL 1 1.477 -4.476 -5.725 1.00 0.00 C HETATM 109 O33 UNL 1 1.860 -5.457 -4.816 1.00 0.00 O HETATM 110 C77 UNL 1 0.757 -5.928 -4.065 1.00 0.00 C HETATM 111 O34 UNL 1 1.083 -5.779 -2.746 1.00 0.00 O HETATM 112 C78 UNL 1 0.396 -6.555 -1.852 1.00 0.00 C HETATM 113 C79 UNL 1 -1.005 -6.050 -1.574 1.00 0.00 C HETATM 114 O35 UNL 1 -1.589 -6.927 -0.662 1.00 0.00 O HETATM 115 C80 UNL 1 0.358 -8.014 -2.155 1.00 0.00 C HETATM 116 O36 UNL 1 0.806 -8.806 -1.099 1.00 0.00 O HETATM 117 C81 UNL 1 1.182 -8.255 -3.414 1.00 0.00 C HETATM 118 O37 UNL 1 2.473 -7.785 -3.190 1.00 0.00 O HETATM 119 C82 UNL 1 0.573 -7.377 -4.489 1.00 0.00 C HETATM 120 O38 UNL 1 -0.792 -7.705 -4.548 1.00 0.00 O HETATM 121 H1 UNL 1 0.120 0.200 -5.686 1.00 0.00 H HETATM 122 H2 UNL 1 -1.416 -0.754 -6.012 1.00 0.00 H HETATM 123 H3 UNL 1 -0.722 -2.517 -4.543 1.00 0.00 H HETATM 124 H4 UNL 1 2.994 -0.319 -4.023 1.00 0.00 H HETATM 125 H5 UNL 1 1.449 0.537 -4.189 1.00 0.00 H HETATM 126 H6 UNL 1 2.063 -0.352 -5.608 1.00 0.00 H HETATM 127 H7 UNL 1 0.295 -0.389 -2.391 1.00 0.00 H HETATM 128 H8 UNL 1 0.269 -2.148 -2.109 1.00 0.00 H HETATM 129 H9 UNL 1 2.623 -0.262 -2.027 1.00 0.00 H HETATM 130 H10 UNL 1 2.753 -2.082 -1.789 1.00 0.00 H HETATM 131 H11 UNL 1 0.954 -0.195 -0.024 1.00 0.00 H HETATM 132 H12 UNL 1 3.943 -2.393 -0.185 1.00 0.00 H HETATM 133 H13 UNL 1 3.455 -3.374 1.206 1.00 0.00 H HETATM 134 H14 UNL 1 2.624 -3.572 -0.425 1.00 0.00 H HETATM 135 H15 UNL 1 0.959 -2.532 2.369 1.00 0.00 H HETATM 136 H16 UNL 1 0.824 -0.808 2.055 1.00 0.00 H HETATM 137 H17 UNL 1 1.956 -1.272 4.099 1.00 0.00 H HETATM 138 H18 UNL 1 2.856 -0.211 3.027 1.00 0.00 H HETATM 139 H19 UNL 1 3.643 -3.209 3.573 1.00 0.00 H HETATM 140 H20 UNL 1 4.641 0.109 2.152 1.00 0.00 H HETATM 141 H21 UNL 1 6.106 0.187 3.169 1.00 0.00 H HETATM 142 H22 UNL 1 4.531 0.475 3.915 1.00 0.00 H HETATM 143 H23 UNL 1 5.859 -3.445 3.894 1.00 0.00 H HETATM 144 H24 UNL 1 6.574 -2.034 4.681 1.00 0.00 H HETATM 145 H25 UNL 1 7.770 -1.364 2.627 1.00 0.00 H HETATM 146 H26 UNL 1 8.030 -3.042 3.050 1.00 0.00 H HETATM 147 H27 UNL 1 6.586 -3.942 1.307 1.00 0.00 H HETATM 148 H28 UNL 1 7.432 -3.506 -1.512 1.00 0.00 H HETATM 149 H29 UNL 1 5.804 -3.789 -0.762 1.00 0.00 H HETATM 150 H30 UNL 1 6.063 -2.337 -1.804 1.00 0.00 H HETATM 151 H31 UNL 1 8.187 -0.670 -0.580 1.00 0.00 H HETATM 152 H32 UNL 1 7.450 -0.374 1.008 1.00 0.00 H HETATM 153 H33 UNL 1 7.556 1.400 -0.201 1.00 0.00 H HETATM 154 H34 UNL 1 8.241 2.820 -1.488 1.00 0.00 H HETATM 155 H35 UNL 1 8.788 3.384 -3.607 1.00 0.00 H HETATM 156 H36 UNL 1 7.420 2.466 -4.236 1.00 0.00 H HETATM 157 H37 UNL 1 7.246 4.246 -3.792 1.00 0.00 H HETATM 158 H38 UNL 1 5.761 4.372 -2.194 1.00 0.00 H HETATM 159 H39 UNL 1 6.926 5.453 -0.208 1.00 0.00 H HETATM 160 H40 UNL 1 6.007 4.069 0.685 1.00 0.00 H HETATM 161 H41 UNL 1 4.781 5.002 1.414 1.00 0.00 H HETATM 162 H42 UNL 1 3.369 5.197 3.132 1.00 0.00 H HETATM 163 H43 UNL 1 1.695 3.312 3.469 1.00 0.00 H HETATM 164 H44 UNL 1 0.515 4.222 2.503 1.00 0.00 H HETATM 165 H45 UNL 1 2.936 4.518 4.915 1.00 0.00 H HETATM 166 H46 UNL 1 3.047 7.383 7.052 1.00 0.00 H HETATM 167 H47 UNL 1 4.203 7.803 4.700 1.00 0.00 H HETATM 168 H48 UNL 1 5.137 6.375 5.172 1.00 0.00 H HETATM 169 H49 UNL 1 5.188 7.789 6.255 1.00 0.00 H HETATM 170 H50 UNL 1 4.432 5.696 7.928 1.00 0.00 H HETATM 171 H51 UNL 1 5.320 4.048 6.808 1.00 0.00 H HETATM 172 H52 UNL 1 2.649 4.442 8.494 1.00 0.00 H HETATM 173 H53 UNL 1 3.090 2.919 6.169 1.00 0.00 H HETATM 174 H54 UNL 1 1.037 5.407 7.126 1.00 0.00 H HETATM 175 H55 UNL 1 -3.366 2.180 7.224 1.00 0.00 H HETATM 176 H56 UNL 1 -2.421 2.707 8.615 1.00 0.00 H HETATM 177 H57 UNL 1 -2.527 0.936 8.322 1.00 0.00 H HETATM 178 H58 UNL 1 0.209 1.150 5.856 1.00 0.00 H HETATM 179 H59 UNL 1 -1.446 -0.806 7.247 1.00 0.00 H HETATM 180 H60 UNL 1 -0.257 -0.623 4.739 1.00 0.00 H HETATM 181 H61 UNL 1 -3.020 -1.511 5.646 1.00 0.00 H HETATM 182 H62 UNL 1 -3.519 -0.000 6.448 1.00 0.00 H HETATM 183 H63 UNL 1 -1.513 0.263 2.894 1.00 0.00 H HETATM 184 H64 UNL 1 -3.053 -0.384 2.280 1.00 0.00 H HETATM 185 H65 UNL 1 -2.024 -1.373 3.317 1.00 0.00 H HETATM 186 H66 UNL 1 -4.484 1.471 5.227 1.00 0.00 H HETATM 187 H67 UNL 1 -4.258 2.909 3.162 1.00 0.00 H HETATM 188 H68 UNL 1 -3.895 1.450 2.148 1.00 0.00 H HETATM 189 H69 UNL 1 -6.421 1.907 3.732 1.00 0.00 H HETATM 190 H70 UNL 1 -6.252 2.184 1.925 1.00 0.00 H HETATM 191 H71 UNL 1 -5.903 -0.320 4.685 1.00 0.00 H HETATM 192 H72 UNL 1 -6.935 -1.448 3.826 1.00 0.00 H HETATM 193 H73 UNL 1 -5.166 -1.572 3.524 1.00 0.00 H HETATM 194 H74 UNL 1 -6.863 0.545 0.719 1.00 0.00 H HETATM 195 H75 UNL 1 -8.079 -1.777 1.253 1.00 0.00 H HETATM 196 H76 UNL 1 -6.584 -2.241 2.059 1.00 0.00 H HETATM 197 H77 UNL 1 -6.852 -3.358 -0.041 1.00 0.00 H HETATM 198 H78 UNL 1 -7.265 -1.879 -0.892 1.00 0.00 H HETATM 199 H79 UNL 1 -4.050 -3.854 0.408 1.00 0.00 H HETATM 200 H80 UNL 1 -3.200 -2.227 0.286 1.00 0.00 H HETATM 201 H81 UNL 1 -4.519 -2.416 1.452 1.00 0.00 H HETATM 202 H82 UNL 1 -5.878 -3.648 -2.160 1.00 0.00 H HETATM 203 H83 UNL 1 -2.906 -3.207 -1.509 1.00 0.00 H HETATM 204 H84 UNL 1 -3.629 -4.341 -2.779 1.00 0.00 H HETATM 205 H85 UNL 1 -6.115 -1.642 -2.542 1.00 0.00 H HETATM 206 H86 UNL 1 -5.254 -2.666 -4.794 1.00 0.00 H HETATM 207 H87 UNL 1 -5.274 -1.155 -6.664 1.00 0.00 H HETATM 208 H88 UNL 1 -3.639 -1.608 -6.171 1.00 0.00 H HETATM 209 H89 UNL 1 -4.283 0.804 -6.668 1.00 0.00 H HETATM 210 H90 UNL 1 -7.291 -1.734 -4.115 1.00 0.00 H HETATM 211 H91 UNL 1 -7.818 -0.256 -5.824 1.00 0.00 H HETATM 212 H92 UNL 1 -6.435 1.113 -4.670 1.00 0.00 H HETATM 213 H93 UNL 1 -8.392 1.298 -3.939 1.00 0.00 H HETATM 214 H94 UNL 1 -4.769 0.976 -3.222 1.00 0.00 H HETATM 215 H95 UNL 1 -4.698 2.514 -2.343 1.00 0.00 H HETATM 216 H96 UNL 1 -3.960 4.006 -1.492 1.00 0.00 H HETATM 217 H97 UNL 1 -2.367 4.761 0.034 1.00 0.00 H HETATM 218 H98 UNL 1 -2.867 3.608 1.367 1.00 0.00 H HETATM 219 H99 UNL 1 -1.568 2.227 0.290 1.00 0.00 H HETATM 220 HA0 UNL 1 -4.933 5.779 -0.316 1.00 0.00 H HETATM 221 HA1 UNL 1 -6.020 4.694 1.871 1.00 0.00 H HETATM 222 HA2 UNL 1 -7.068 3.853 0.408 1.00 0.00 H HETATM 223 HA3 UNL 1 -8.023 5.606 -0.163 1.00 0.00 H HETATM 224 HA4 UNL 1 -6.311 4.161 -2.521 1.00 0.00 H HETATM 225 HA5 UNL 1 -8.086 2.484 -1.037 1.00 0.00 H HETATM 226 HA6 UNL 1 2.759 7.222 2.358 1.00 0.00 H HETATM 227 HA7 UNL 1 0.591 7.605 1.939 1.00 0.00 H HETATM 228 HA8 UNL 1 1.940 7.568 0.165 1.00 0.00 H HETATM 229 HA9 UNL 1 1.007 6.052 -1.043 1.00 0.00 H HETATM 230 HB0 UNL 1 3.708 6.233 -1.042 1.00 0.00 H HETATM 231 HB1 UNL 1 4.233 8.042 -0.002 1.00 0.00 H HETATM 232 HB2 UNL 1 5.729 1.977 1.174 1.00 0.00 H HETATM 233 HB3 UNL 1 4.242 1.084 -0.937 1.00 0.00 H HETATM 234 HB4 UNL 1 1.733 -2.385 -6.066 1.00 0.00 H HETATM 235 HB5 UNL 1 3.327 -2.500 -7.560 1.00 0.00 H HETATM 236 HB6 UNL 1 5.789 -4.112 -6.645 1.00 0.00 H HETATM 237 HB7 UNL 1 5.528 -3.362 -8.261 1.00 0.00 H HETATM 238 HB8 UNL 1 5.604 -1.310 -7.254 1.00 0.00 H HETATM 239 HB9 UNL 1 3.411 -4.802 -8.533 1.00 0.00 H HETATM 240 HC0 UNL 1 4.009 -5.433 -5.783 1.00 0.00 H HETATM 241 HC1 UNL 1 1.502 -5.812 -7.455 1.00 0.00 H HETATM 242 HC2 UNL 1 0.209 -4.027 -7.982 1.00 0.00 H HETATM 243 HC3 UNL 1 0.406 -4.304 -5.647 1.00 0.00 H HETATM 244 HC4 UNL 1 -0.137 -5.367 -4.403 1.00 0.00 H HETATM 245 HC5 UNL 1 0.936 -6.454 -0.863 1.00 0.00 H HETATM 246 HC6 UNL 1 -0.968 -5.054 -1.080 1.00 0.00 H HETATM 247 HC7 UNL 1 -1.639 -6.049 -2.484 1.00 0.00 H HETATM 248 HC8 UNL 1 -1.672 -6.532 0.244 1.00 0.00 H HETATM 249 HC9 UNL 1 -0.689 -8.289 -2.420 1.00 0.00 H HETATM 250 HD0 UNL 1 0.550 -8.374 -0.249 1.00 0.00 H HETATM 251 HD1 UNL 1 1.166 -9.322 -3.710 1.00 0.00 H HETATM 252 HD2 UNL 1 2.630 -7.548 -2.249 1.00 0.00 H HETATM 253 HD3 UNL 1 1.078 -7.610 -5.434 1.00 0.00 H HETATM 254 HD4 UNL 1 -1.280 -7.207 -5.226 1.00 0.00 H CONECT 1 2 2 121 122 CONECT 2 3 123 CONECT 3 4 5 98 CONECT 4 124 125 126 CONECT 5 6 127 128 CONECT 6 7 129 130 CONECT 7 8 8 131 CONECT 8 9 10 CONECT 9 132 133 134 CONECT 10 11 135 136 CONECT 11 12 137 138 CONECT 12 13 13 139 CONECT 13 14 15 CONECT 14 140 141 142 CONECT 15 16 143 144 CONECT 16 17 145 146 CONECT 17 18 18 147 CONECT 18 19 20 CONECT 19 148 149 150 CONECT 20 21 151 152 CONECT 21 22 CONECT 22 23 96 153 CONECT 23 24 CONECT 24 25 26 154 CONECT 25 155 156 157 CONECT 26 27 28 158 CONECT 27 159 CONECT 28 29 96 160 CONECT 29 30 CONECT 30 31 94 161 CONECT 31 32 CONECT 32 33 90 162 CONECT 33 34 163 164 CONECT 34 35 CONECT 35 36 43 165 CONECT 36 37 CONECT 37 38 39 166 CONECT 38 167 168 169 CONECT 39 40 41 170 CONECT 40 171 CONECT 41 42 43 172 CONECT 42 173 CONECT 43 44 174 CONECT 44 45 CONECT 45 46 46 47 CONECT 47 48 49 49 CONECT 48 175 176 177 CONECT 49 50 178 CONECT 50 51 52 179 CONECT 51 180 CONECT 52 53 181 182 CONECT 53 54 55 55 CONECT 54 183 184 185 CONECT 55 56 186 CONECT 56 57 187 188 CONECT 57 58 189 190 CONECT 58 59 60 60 CONECT 59 191 192 193 CONECT 60 61 194 CONECT 61 62 195 196 CONECT 62 63 197 198 CONECT 63 64 65 67 CONECT 64 199 200 201 CONECT 65 66 66 202 CONECT 66 203 204 CONECT 67 68 CONECT 68 69 77 205 CONECT 69 70 CONECT 70 71 73 206 CONECT 71 72 207 208 CONECT 72 209 CONECT 73 74 75 210 CONECT 74 211 CONECT 75 76 77 212 CONECT 76 213 CONECT 77 78 214 CONECT 78 79 CONECT 79 80 88 215 CONECT 80 81 CONECT 81 82 84 216 CONECT 82 83 217 218 CONECT 83 219 CONECT 84 85 86 220 CONECT 85 221 CONECT 86 87 88 222 CONECT 87 223 CONECT 88 89 224 CONECT 89 225 CONECT 90 91 92 226 CONECT 91 227 CONECT 92 93 94 228 CONECT 93 229 CONECT 94 95 230 CONECT 95 231 CONECT 96 97 232 CONECT 97 233 CONECT 98 99 CONECT 99 100 108 234 CONECT 100 101 CONECT 101 102 104 235 CONECT 102 103 236 237 CONECT 103 238 CONECT 104 105 106 239 CONECT 105 240 CONECT 106 107 108 241 CONECT 107 242 CONECT 108 109 243 CONECT 109 110 CONECT 110 111 119 244 CONECT 111 112 CONECT 112 113 115 245 CONECT 113 114 246 247 CONECT 114 248 CONECT 115 116 117 249 CONECT 116 250 CONECT 117 118 119 251 CONECT 118 252 CONECT 119 120 253 CONECT 120 254 END SMILES for HMDB0029906 (Capsianoside C)CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O INCHI for HMDB0029906 (Capsianoside C)InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+ 3D Structure for HMDB0029906 (Capsianoside C) | 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| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H134O38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1727.9186 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1726.855309924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 121940-51-0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AWBYFCMZVKGNSB-RPQRBYGFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sophorolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic 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
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | FDB001156 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00029903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 118550826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1812131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
