Showing metabocard for Sanguiin H10 (HMDB0039256)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:38:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039256 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sanguiin H10 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sanguiin H10 belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review a significant number of articles have been published on Sanguiin H10. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039256 (Sanguiin H10)
Mrv0541 02271201562D
112124 0 0 0 0 999 V2000
3.2000 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1353 -1.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8601 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -4.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -1.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9248 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 2.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 2.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2606 -2.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2606 -1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4751 4.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 4.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7829 3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2647 4.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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110111 1 0 0 0 0
M END
3D MOL for HMDB0039256 (Sanguiin H10)HMDB0039256
RDKit 3D
Sanguiin H10
160172 0 0 0 0 0 0 0 0999 V2000
5.1678 0.4836 3.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 0.3708 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5006 0.4192 1.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8970 0.5617 1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5149 1.4660 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8357 1.6328 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6037 2.2476 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8880 2.3866 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7800 2.9952 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5836 3.7275 2.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2124 2.9035 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0909 3.7769 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4563 3.7949 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2719 4.6957 2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9727 2.8655 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3561 2.8758 0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1617 1.9782 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8102 1.1021 -0.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7583 1.9666 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0199 0.9866 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2222 -0.0642 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.0055 -0.9042 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4891 -1.8622 -3.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7815 0.1308 -3.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1044 0.3120 -4.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2645 1.0424 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0577 2.1041 -2.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7793 -0.3218 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3168 -1.3945 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8913 0.3970 1.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4870 0.3951 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8983 -0.8450 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4289 -1.9450 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 -0.8406 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9940 -1.7743 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 0.1848 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 0.0089 3.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -0.2310 3.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 -0.4071 4.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5123 0.6095 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 0.1181 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1897 0.6940 2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8792 2.4192 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0661 3.1441 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5197 1.5173 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6757 4.5127 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9469 5.3729 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8155 2.2327 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4772 0.3837 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1507 -1.8694 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6955 -1.7746 -4.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8262 -0.2619 -5.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2643 2.1880 -3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1762 0.2784 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1607 -0.8252 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0362 -2.7744 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8828 -1.0576 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 -2.3492 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 0.0661 4.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 -0.5795 4.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 -0.6729 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0249 -2.2395 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 -4.4183 -3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 -4.6236 -3.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 -1.3261 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5293 -0.1928 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 -2.0109 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 -2.9856 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0037 -4.3011 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5567 -4.5184 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 -3.2826 -5.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8050 -2.0626 -5.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7374 -2.1045 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9831 -1.2097 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3256 -0.8797 3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9626 -3.6618 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4588 -6.2723 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1623 -4.9213 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0935 -0.1478 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1229 4.3126 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0068 7.7962 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3647 8.2199 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1858 5.1274 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2243 0.4360 -3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3400 0.6896 -5.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4531 2.1148 -4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1352 4.3238 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3248 1.1303 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 0.2669 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 1 0
25 27 2 0
27 28 1 0
21 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
2 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 2 0
50 51 1 0
50 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 2 0
64 65 1 0
65 66 1 0
65 67 2 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 2 0
58 72 1 0
72 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 1 0
79 81 2 0
81 82 1 0
81 83 1 0
83 84 1 0
83 85 2 0
73 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
90 91 2 0
91 92 1 0
92 93 1 0
92 94 2 0
94 95 1 0
94 96 1 0
96 97 1 0
96 98 2 0
98 99 1 0
99100 2 0
100101 1 0
101102 2 0
102103 1 0
102104 1 0
104105 1 0
104106 2 0
106107 1 0
100108 1 0
108109 2 0
108110 1 0
110111 1 0
43112 2 0
35 4 1 0
112 37 1 0
32 6 1 0
53 45 1 0
111 57 1 0
19 11 1 0
27 20 1 0
71 52 1 0
85 77 1 0
111 86 1 0
71 63 1 0
98 90 1 0
106 99 1 0
4113 1 0
6114 1 0
7115 1 0
7116 1 0
12117 1 0
14118 1 0
16119 1 0
18120 1 0
22121 1 0
24122 1 0
26123 1 0
28124 1 0
32125 1 0
33126 1 0
34127 1 0
35128 1 0
36129 1 0
38130 1 0
40131 1 0
42132 1 0
47133 1 0
49134 1 0
51135 1 0
57136 1 0
58137 1 0
59138 1 0
59139 1 0
64140 1 0
66141 1 0
68142 1 0
70143 1 0
73144 1 0
78145 1 0
80146 1 0
82147 1 0
84148 1 0
85149 1 0
86150 1 0
91151 1 0
93152 1 0
95153 1 0
97154 1 0
101155 1 0
103156 1 0
105157 1 0
107158 1 0
111159 1 0
112160 1 0
M END
3D SDF for HMDB0039256 (Sanguiin H10)
Mrv0541 02271201562D
112124 0 0 0 0 999 V2000
3.2000 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1353 -1.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -1.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -4.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -1.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 -0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 -0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8517 -0.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6774 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 0.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -4.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 2.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 2.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2606 -2.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2606 -1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2606 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9490 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7747 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9490 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7747 -1.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 5.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4751 4.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 4.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7829 3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2647 4.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2973 4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 1.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 1.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2326 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 0.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3702 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 3.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2326 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5766 2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 2.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7788 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6051 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -2.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3702 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6092 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7788 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6051 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9490 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7747 -1.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 5.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 4.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 3.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 5.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 4.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 5.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3702 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6092 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0178 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6051 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7788 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2326 3.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 7 2 0 0 0 0
3 4 2 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 23 2 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 24 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 68 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 66 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 40 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 42 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 49 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 55 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 62 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 53 2 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56101 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 64 1 0 0 0 0
60 61 1 0 0 0 0
60103 1 0 0 0 0
61 62 2 0 0 0 0
61100 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 78 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 80 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 87 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79112 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 90 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85105 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
88106 1 0 0 0 0
89 90 2 0 0 0 0
89110 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
92109 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 99 1 0 0 0 0
96 97 1 0 0 0 0
96102 1 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039256
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1C(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(COC(=O)C4=C3C(O)=C(O)C(O)=C4)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC23)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2
> <INCHI_KEY>
GMFLQAPBSLUKQB-UHFFFAOYSA-N
> <FORMULA>
C68H48O44
> <MOLECULAR_WEIGHT>
1569.0823
> <EXACT_MASS>
1568.151844904
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
137.40788349340542
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
4.464297959999999
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.169679540004284
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.127314111384028
> <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922750532
> <JCHEM_POLAR_SURFACE_AREA>
743.8400000000004
> <JCHEM_REFRACTIVITY>
353.40089999999975
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039256 (Sanguiin H10)HMDB0039256
RDKit 3D
Sanguiin H10
160172 0 0 0 0 0 0 0 0999 V2000
5.1678 0.4836 3.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 0.3708 2.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5006 0.4192 1.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8970 0.5617 1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5149 1.4660 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8357 1.6328 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6037 2.2476 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8880 2.3866 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7800 2.9952 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5836 3.7275 2.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2124 2.9035 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0909 3.7769 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4563 3.7949 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.1617 1.9782 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.7583 1.9666 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5382 0.1181 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0039256 (Sanguiin H10)HEADER PROTEIN 27-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-FEB-12 0 HETATM 1 O UNK 0 5.973 -10.470 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 5.203 -9.186 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.845 -7.773 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.074 -6.488 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.661 -6.488 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.890 -7.773 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.661 -9.186 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 2.890 -10.470 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 1.477 -10.470 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 0.578 -9.186 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.349 -7.773 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.578 -6.488 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.835 -6.488 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.119 -3.276 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.505 -1.863 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.533 -0.835 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.146 0.578 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.734 0.963 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.578 -0.065 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.963 -1.477 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.064 -2.505 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -1.606 -10.470 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.835 -9.186 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.606 -7.773 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.146 -8.158 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 5.203 -4.946 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 3.661 -5.075 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 3.146 -3.147 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 4.689 -3.147 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.460 -1.734 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 7.001 -1.734 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 7.772 -0.451 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 9.057 -1.221 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 10.598 -0.323 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 11.498 1.477 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 7.387 -7.773 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -0.835 -4.946 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 0.578 -5.075 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 3.146 -0.451 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 4.689 -0.451 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.460 0.834 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.001 0.834 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 7.772 2.118 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 8.029 4.432 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 6.102 3.789 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 13.553 -4.689 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 13.553 -3.532 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.269 -2.762 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.269 -1.349 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.553 -0.580 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.838 -1.349 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 16.379 -1.349 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 14.838 -2.762 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.379 -3.532 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 5.460 2.247 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 3.918 2.889 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 2.633 2.247 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 8.415 10.470 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 8.286 9.441 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.487 9.056 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.845 7.515 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 7.129 5.973 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.928 6.229 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 9.827 8.157 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 11.755 8.157 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 0.193 0.578 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -5.460 0.834 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -4.047 1.477 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.304 3.404 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.588 4.175 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.230 2.889 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -7.901 2.889 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.543 1.477 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -10.084 1.477 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -9.571 -0.451 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -8.158 -0.451 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -5.588 6.744 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -6.230 5.459 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.901 5.459 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.543 4.175 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -10.084 4.175 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -12.654 -0.451 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -14.196 -0.451 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -4.817 -4.304 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -7.387 -3.276 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.158 -1.863 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -9.571 -1.991 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.471 -3.276 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.883 -3.276 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -12.654 -1.991 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -14.196 -1.991 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -14.838 -3.276 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -16.379 -3.662 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 0.963 9.441 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 1.862 8.543 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 0.963 7.001 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 -0.449 7.001 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 4.432 9.698 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 3.404 8.543 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 4.047 6.487 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 3.146 5.202 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 1.349 5.459 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 5.845 9.827 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -7.387 -5.845 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -8.158 -4.561 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -9.699 -4.561 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -10.471 -5.845 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -14.967 -5.845 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -14.196 -4.561 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -12.654 -4.561 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 -11.883 -5.845 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -7.901 6.873 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 36 CONECT 4 3 5 CONECT 5 4 6 27 CONECT 6 5 7 11 CONECT 7 2 6 8 CONECT 8 7 CONECT 9 10 CONECT 10 9 11 23 CONECT 11 6 10 12 CONECT 12 11 13 38 CONECT 13 12 14 24 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 68 CONECT 18 17 19 CONECT 19 18 20 66 CONECT 20 15 19 21 CONECT 21 20 CONECT 22 23 CONECT 23 10 22 24 CONECT 24 13 23 25 CONECT 25 24 CONECT 26 27 CONECT 27 5 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 40 CONECT 31 30 32 CONECT 32 31 33 42 CONECT 33 32 34 CONECT 34 33 35 49 CONECT 35 34 CONECT 36 3 CONECT 37 38 CONECT 38 12 37 39 CONECT 39 38 40 CONECT 40 30 39 41 CONECT 41 40 42 55 CONECT 42 32 41 43 CONECT 43 42 44 CONECT 44 43 45 62 CONECT 45 44 CONECT 46 47 CONECT 47 46 48 53 CONECT 48 47 49 CONECT 49 34 48 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 47 51 54 CONECT 54 53 CONECT 55 41 56 CONECT 56 55 57 101 CONECT 57 56 CONECT 58 59 CONECT 59 58 60 64 CONECT 60 59 61 103 CONECT 61 60 62 100 CONECT 62 44 61 63 CONECT 63 62 64 CONECT 64 59 63 65 CONECT 65 64 CONECT 66 19 CONECT 67 68 CONECT 68 17 67 69 CONECT 69 68 70 CONECT 70 69 71 78 CONECT 71 70 72 CONECT 72 71 73 80 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 87 CONECT 76 75 CONECT 77 78 CONECT 78 70 77 79 CONECT 79 78 80 112 CONECT 80 72 79 81 CONECT 81 80 82 CONECT 82 81 83 90 CONECT 83 82 CONECT 84 85 CONECT 85 84 86 105 CONECT 86 85 87 CONECT 87 75 86 88 CONECT 88 87 89 106 CONECT 89 88 90 110 CONECT 90 82 89 91 CONECT 91 90 92 CONECT 92 91 93 109 CONECT 93 92 CONECT 94 95 CONECT 95 94 96 99 CONECT 96 95 97 102 CONECT 97 96 CONECT 98 99 CONECT 99 95 98 100 CONECT 100 61 99 101 CONECT 101 56 100 102 CONECT 102 96 101 CONECT 103 60 CONECT 104 105 CONECT 105 85 104 106 CONECT 106 88 105 107 CONECT 107 106 CONECT 108 109 CONECT 109 92 108 110 CONECT 110 89 109 111 CONECT 111 110 CONECT 112 79 MASTER 0 0 0 0 0 0 0 0 112 0 248 0 END 3D PDB for HMDB0039256 (Sanguiin H10)COMPND HMDB0039256 HETATM 1 O1 UNL 1 5.168 0.484 3.815 1.00 0.00 O HETATM 2 C1 UNL 1 4.650 0.371 2.684 1.00 0.00 C HETATM 3 O2 UNL 1 5.501 0.419 1.584 1.00 0.00 O HETATM 4 C2 UNL 1 6.897 0.562 1.708 1.00 0.00 C HETATM 5 O3 UNL 1 7.515 1.466 0.913 1.00 0.00 O HETATM 6 C3 UNL 1 8.836 1.633 1.276 1.00 0.00 C HETATM 7 C4 UNL 1 9.604 2.248 0.112 1.00 0.00 C HETATM 8 O4 UNL 1 10.888 2.387 0.489 1.00 0.00 O HETATM 9 C5 UNL 1 11.780 2.995 1.236 1.00 0.00 C HETATM 10 O5 UNL 1 11.584 3.727 2.294 1.00 0.00 O HETATM 11 C6 UNL 1 13.212 2.904 0.930 1.00 0.00 C HETATM 12 C7 UNL 1 14.091 3.777 1.575 1.00 0.00 C HETATM 13 C8 UNL 1 15.456 3.795 1.401 1.00 0.00 C HETATM 14 O6 UNL 1 16.272 4.696 2.078 1.00 0.00 O HETATM 15 C9 UNL 1 15.973 2.866 0.516 1.00 0.00 C HETATM 16 O7 UNL 1 17.356 2.876 0.332 1.00 0.00 O HETATM 17 C10 UNL 1 15.162 1.978 -0.146 1.00 0.00 C HETATM 18 O8 UNL 1 15.810 1.102 -0.979 1.00 0.00 O HETATM 19 C11 UNL 1 13.758 1.967 0.033 1.00 0.00 C HETATM 20 C12 UNL 1 13.020 0.987 -0.769 1.00 0.00 C HETATM 21 C13 UNL 1 12.222 -0.064 -0.306 1.00 0.00 C HETATM 22 C14 UNL 1 11.741 -0.988 -1.260 1.00 0.00 C HETATM 23 C15 UNL 1 12.005 -0.904 -2.604 1.00 0.00 C HETATM 24 O9 UNL 1 11.489 -1.862 -3.493 1.00 0.00 O HETATM 25 C16 UNL 1 12.781 0.131 -3.059 1.00 0.00 C HETATM 26 O10 UNL 1 13.104 0.312 -4.388 1.00 0.00 O HETATM 27 C17 UNL 1 13.264 1.042 -2.131 1.00 0.00 C HETATM 28 O11 UNL 1 14.058 2.104 -2.621 1.00 0.00 O HETATM 29 C18 UNL 1 11.779 -0.322 1.043 1.00 0.00 C HETATM 30 O12 UNL 1 12.317 -1.395 1.545 1.00 0.00 O HETATM 31 O13 UNL 1 10.891 0.397 1.836 1.00 0.00 O HETATM 32 C19 UNL 1 9.487 0.395 1.797 1.00 0.00 C HETATM 33 C20 UNL 1 8.898 -0.845 1.097 1.00 0.00 C HETATM 34 O14 UNL 1 9.429 -1.945 1.770 1.00 0.00 O HETATM 35 C21 UNL 1 7.426 -0.841 1.284 1.00 0.00 C HETATM 36 O15 UNL 1 6.994 -1.774 2.223 1.00 0.00 O HETATM 37 C22 UNL 1 3.208 0.185 2.581 1.00 0.00 C HETATM 38 C23 UNL 1 2.484 0.009 3.746 1.00 0.00 C HETATM 39 C24 UNL 1 1.126 -0.231 3.715 1.00 0.00 C HETATM 40 O16 UNL 1 0.400 -0.407 4.885 1.00 0.00 O HETATM 41 C25 UNL 1 0.481 -0.294 2.460 1.00 0.00 C HETATM 42 O17 UNL 1 -0.877 -0.536 2.461 1.00 0.00 O HETATM 43 C26 UNL 1 1.145 -0.125 1.288 1.00 0.00 C HETATM 44 O18 UNL 1 0.617 -0.161 0.051 1.00 0.00 O HETATM 45 C27 UNL 1 0.080 -1.140 -0.737 1.00 0.00 C HETATM 46 C28 UNL 1 1.032 -1.923 -1.438 1.00 0.00 C HETATM 47 O19 UNL 1 2.377 -1.643 -1.265 1.00 0.00 O HETATM 48 C29 UNL 1 0.558 -2.910 -2.244 1.00 0.00 C HETATM 49 O20 UNL 1 1.540 -3.664 -2.928 1.00 0.00 O HETATM 50 C30 UNL 1 -0.762 -3.186 -2.411 1.00 0.00 C HETATM 51 O21 UNL 1 -1.083 -4.207 -3.259 1.00 0.00 O HETATM 52 C31 UNL 1 -1.710 -2.396 -1.700 1.00 0.00 C HETATM 53 C32 UNL 1 -1.290 -1.365 -0.862 1.00 0.00 C HETATM 54 C33 UNL 1 -2.222 -0.392 -0.234 1.00 0.00 C HETATM 55 O22 UNL 1 -1.656 0.811 -0.286 1.00 0.00 O HETATM 56 O23 UNL 1 -3.377 -0.424 0.317 1.00 0.00 O HETATM 57 C34 UNL 1 -4.653 -0.638 0.578 1.00 0.00 C HETATM 58 C35 UNL 1 -4.897 -1.105 2.049 1.00 0.00 C HETATM 59 C36 UNL 1 -4.135 -2.314 2.396 1.00 0.00 C HETATM 60 O24 UNL 1 -3.473 -2.978 1.390 1.00 0.00 O HETATM 61 C37 UNL 1 -3.773 -3.740 0.333 1.00 0.00 C HETATM 62 O25 UNL 1 -3.910 -5.054 0.495 1.00 0.00 O HETATM 63 C38 UNL 1 -3.998 -3.417 -1.086 1.00 0.00 C HETATM 64 C39 UNL 1 -5.256 -3.830 -1.590 1.00 0.00 C HETATM 65 C40 UNL 1 -5.613 -3.692 -2.909 1.00 0.00 C HETATM 66 O26 UNL 1 -6.845 -4.096 -3.390 1.00 0.00 O HETATM 67 C41 UNL 1 -4.721 -3.136 -3.780 1.00 0.00 C HETATM 68 O27 UNL 1 -5.015 -2.968 -5.134 1.00 0.00 O HETATM 69 C42 UNL 1 -3.487 -2.726 -3.311 1.00 0.00 C HETATM 70 O28 UNL 1 -2.558 -2.158 -4.192 1.00 0.00 O HETATM 71 C43 UNL 1 -3.090 -2.849 -1.966 1.00 0.00 C HETATM 72 O29 UNL 1 -6.231 -1.203 2.309 1.00 0.00 O HETATM 73 C44 UNL 1 -7.028 -1.232 1.176 1.00 0.00 C HETATM 74 O30 UNL 1 -8.393 -1.467 1.501 1.00 0.00 O HETATM 75 C45 UNL 1 -8.996 -2.624 1.070 1.00 0.00 C HETATM 76 O31 UNL 1 -8.292 -3.453 0.401 1.00 0.00 O HETATM 77 C46 UNL 1 -10.372 -2.980 1.317 1.00 0.00 C HETATM 78 C47 UNL 1 -11.292 -2.183 1.958 1.00 0.00 C HETATM 79 C48 UNL 1 -12.601 -2.592 2.176 1.00 0.00 C HETATM 80 O32 UNL 1 -13.526 -1.797 2.819 1.00 0.00 O HETATM 81 C49 UNL 1 -13.021 -3.847 1.740 1.00 0.00 C HETATM 82 O33 UNL 1 -14.327 -4.279 1.946 1.00 0.00 O HETATM 83 C50 UNL 1 -12.117 -4.659 1.098 1.00 0.00 C HETATM 84 O34 UNL 1 -12.536 -5.921 0.660 1.00 0.00 O HETATM 85 C51 UNL 1 -10.830 -4.221 0.900 1.00 0.00 C HETATM 86 C52 UNL 1 -6.950 0.095 0.469 1.00 0.00 C HETATM 87 O35 UNL 1 -7.865 1.029 0.938 1.00 0.00 O HETATM 88 C53 UNL 1 -7.729 2.178 1.667 1.00 0.00 C HETATM 89 O36 UNL 1 -7.732 2.094 2.984 1.00 0.00 O HETATM 90 C54 UNL 1 -7.587 3.497 1.063 1.00 0.00 C HETATM 91 C55 UNL 1 -7.328 4.520 1.981 1.00 0.00 C HETATM 92 C56 UNL 1 -7.305 5.858 1.630 1.00 0.00 C HETATM 93 O37 UNL 1 -7.044 6.816 2.581 1.00 0.00 O HETATM 94 C57 UNL 1 -7.549 6.165 0.317 1.00 0.00 C HETATM 95 O38 UNL 1 -7.551 7.501 -0.137 1.00 0.00 O HETATM 96 C58 UNL 1 -7.807 5.207 -0.640 1.00 0.00 C HETATM 97 O39 UNL 1 -8.033 5.650 -1.911 1.00 0.00 O HETATM 98 C59 UNL 1 -7.824 3.844 -0.258 1.00 0.00 C HETATM 99 C60 UNL 1 -8.101 2.957 -1.392 1.00 0.00 C HETATM 100 C61 UNL 1 -7.292 1.976 -1.937 1.00 0.00 C HETATM 101 C62 UNL 1 -7.805 1.235 -3.015 1.00 0.00 C HETATM 102 C63 UNL 1 -9.059 1.436 -3.555 1.00 0.00 C HETATM 103 O40 UNL 1 -9.462 0.636 -4.624 1.00 0.00 O HETATM 104 C64 UNL 1 -9.829 2.425 -2.987 1.00 0.00 C HETATM 105 O41 UNL 1 -11.108 2.636 -3.536 1.00 0.00 O HETATM 106 C65 UNL 1 -9.391 3.185 -1.933 1.00 0.00 C HETATM 107 O42 UNL 1 -10.243 4.151 -1.449 1.00 0.00 O HETATM 108 C66 UNL 1 -5.908 1.688 -1.638 1.00 0.00 C HETATM 109 O43 UNL 1 -5.083 1.537 -2.663 1.00 0.00 O HETATM 110 O44 UNL 1 -5.266 1.537 -0.431 1.00 0.00 O HETATM 111 C67 UNL 1 -5.512 0.609 0.556 1.00 0.00 C HETATM 112 C68 UNL 1 2.538 0.118 1.407 1.00 0.00 C HETATM 113 H1 UNL 1 7.190 0.694 2.764 1.00 0.00 H HETATM 114 H2 UNL 1 8.879 2.419 2.081 1.00 0.00 H HETATM 115 H3 UNL 1 9.066 3.144 -0.261 1.00 0.00 H HETATM 116 H4 UNL 1 9.520 1.517 -0.735 1.00 0.00 H HETATM 117 H5 UNL 1 13.676 4.513 2.273 1.00 0.00 H HETATM 118 H6 UNL 1 15.947 5.373 2.724 1.00 0.00 H HETATM 119 H7 UNL 1 17.816 2.233 -0.291 1.00 0.00 H HETATM 120 H8 UNL 1 15.477 0.384 -1.559 1.00 0.00 H HETATM 121 H9 UNL 1 11.151 -1.869 -0.946 1.00 0.00 H HETATM 122 H10 UNL 1 11.695 -1.775 -4.469 1.00 0.00 H HETATM 123 H11 UNL 1 12.826 -0.262 -5.133 1.00 0.00 H HETATM 124 H12 UNL 1 14.264 2.188 -3.591 1.00 0.00 H HETATM 125 H13 UNL 1 9.176 0.278 2.866 1.00 0.00 H HETATM 126 H14 UNL 1 9.161 -0.825 0.018 1.00 0.00 H HETATM 127 H15 UNL 1 9.036 -2.774 1.398 1.00 0.00 H HETATM 128 H16 UNL 1 6.883 -1.058 0.345 1.00 0.00 H HETATM 129 H17 UNL 1 6.274 -2.349 1.908 1.00 0.00 H HETATM 130 H18 UNL 1 3.014 0.066 4.702 1.00 0.00 H HETATM 131 H19 UNL 1 -0.559 -0.580 4.994 1.00 0.00 H HETATM 132 H20 UNL 1 -1.478 -0.673 3.233 1.00 0.00 H HETATM 133 H21 UNL 1 3.025 -2.239 -1.798 1.00 0.00 H HETATM 134 H22 UNL 1 1.268 -4.418 -3.552 1.00 0.00 H HETATM 135 H23 UNL 1 -1.937 -4.624 -3.511 1.00 0.00 H HETATM 136 H24 UNL 1 -5.194 -1.326 -0.128 1.00 0.00 H HETATM 137 H25 UNL 1 -4.529 -0.193 2.626 1.00 0.00 H HETATM 138 H26 UNL 1 -3.407 -2.011 3.217 1.00 0.00 H HETATM 139 H27 UNL 1 -4.836 -2.986 2.973 1.00 0.00 H HETATM 140 H28 UNL 1 -6.004 -4.301 -0.935 1.00 0.00 H HETATM 141 H29 UNL 1 -7.557 -4.518 -2.787 1.00 0.00 H HETATM 142 H30 UNL 1 -5.927 -3.283 -5.445 1.00 0.00 H HETATM 143 H31 UNL 1 -2.805 -2.063 -5.145 1.00 0.00 H HETATM 144 H32 UNL 1 -6.737 -2.105 0.529 1.00 0.00 H HETATM 145 H33 UNL 1 -10.983 -1.210 2.303 1.00 0.00 H HETATM 146 H34 UNL 1 -13.326 -0.880 3.169 1.00 0.00 H HETATM 147 H35 UNL 1 -14.963 -3.662 2.420 1.00 0.00 H HETATM 148 H36 UNL 1 -13.459 -6.272 0.785 1.00 0.00 H HETATM 149 H37 UNL 1 -10.162 -4.921 0.379 1.00 0.00 H HETATM 150 H38 UNL 1 -7.094 -0.148 -0.617 1.00 0.00 H HETATM 151 H39 UNL 1 -7.123 4.313 3.034 1.00 0.00 H HETATM 152 H40 UNL 1 -7.007 7.796 2.426 1.00 0.00 H HETATM 153 H41 UNL 1 -7.365 8.220 0.534 1.00 0.00 H HETATM 154 H42 UNL 1 -8.186 5.127 -2.714 1.00 0.00 H HETATM 155 H43 UNL 1 -7.224 0.436 -3.501 1.00 0.00 H HETATM 156 H44 UNL 1 -10.340 0.690 -5.085 1.00 0.00 H HETATM 157 H45 UNL 1 -11.453 2.115 -4.291 1.00 0.00 H HETATM 158 H46 UNL 1 -11.135 4.324 -1.811 1.00 0.00 H HETATM 159 H47 UNL 1 -5.325 1.130 1.541 1.00 0.00 H HETATM 160 H48 UNL 1 3.093 0.267 0.504 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 37 CONECT 3 4 CONECT 4 5 35 113 CONECT 5 6 CONECT 6 7 32 114 CONECT 7 8 115 116 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 19 CONECT 12 13 117 CONECT 13 14 15 15 CONECT 14 118 CONECT 15 16 17 CONECT 16 119 CONECT 17 18 19 19 CONECT 18 120 CONECT 19 20 CONECT 20 21 21 27 CONECT 21 22 29 CONECT 22 23 23 121 CONECT 23 24 25 CONECT 24 122 CONECT 25 26 27 27 CONECT 26 123 CONECT 27 28 CONECT 28 124 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 125 CONECT 33 34 35 126 CONECT 34 127 CONECT 35 36 128 CONECT 36 129 CONECT 37 38 38 112 CONECT 38 39 130 CONECT 39 40 41 41 CONECT 40 131 CONECT 41 42 43 CONECT 42 132 CONECT 43 44 112 112 CONECT 44 45 CONECT 45 46 46 53 CONECT 46 47 48 CONECT 47 133 CONECT 48 49 50 50 CONECT 49 134 CONECT 50 51 52 CONECT 51 135 CONECT 52 53 53 71 CONECT 53 54 CONECT 54 55 55 56 CONECT 56 57 CONECT 57 58 111 136 CONECT 58 59 72 137 CONECT 59 60 138 139 CONECT 60 61 CONECT 61 62 62 63 CONECT 63 64 64 71 CONECT 64 65 140 CONECT 65 66 67 67 CONECT 66 141 CONECT 67 68 69 CONECT 68 142 CONECT 69 70 71 71 CONECT 70 143 CONECT 72 73 CONECT 73 74 86 144 CONECT 74 75 CONECT 75 76 76 77 CONECT 77 78 78 85 CONECT 78 79 145 CONECT 79 80 81 81 CONECT 80 146 CONECT 81 82 83 CONECT 82 147 CONECT 83 84 85 85 CONECT 84 148 CONECT 85 149 CONECT 86 87 111 150 CONECT 87 88 CONECT 88 89 89 90 CONECT 90 91 91 98 CONECT 91 92 151 CONECT 92 93 94 94 CONECT 93 152 CONECT 94 95 96 CONECT 95 153 CONECT 96 97 98 98 CONECT 97 154 CONECT 98 99 CONECT 99 100 100 106 CONECT 100 101 108 CONECT 101 102 102 155 CONECT 102 103 104 CONECT 103 156 CONECT 104 105 106 106 CONECT 105 157 CONECT 106 107 CONECT 107 158 CONECT 108 109 109 110 CONECT 110 111 CONECT 111 159 CONECT 112 160 END SMILES for HMDB0039256 (Sanguiin H10)OC1C(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(COC(=O)C4=C3C(O)=C(O)C(O)=C4)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC23)=C(O)C(O)=C1 INCHI for HMDB0039256 (Sanguiin H10)InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2 3D Structure for HMDB0039256 (Sanguiin H10) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H48O44 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1569.0823 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1568.151844904 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 98975-05-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1C(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(COC(=O)C4=C3C(O)=C(O)C(O)=C4)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC23)=C(O)C(O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GMFLQAPBSLUKQB-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
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 | 447 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB018795 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752591 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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Enzymes
- General function:
- Lipid transport and metabolism
- Specific function:
- Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
- Gene Name:
- CES1
- Uniprot ID:
- P23141
- Molecular weight:
- 62520.62
Reactions
| Sanguiin H10 → Sanguiin H2 | details |