Showing metabocard for Alatanin B (HMDB0041164)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 02:49:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0041164 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Alatanin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Alatanin B belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Alatanin B has been detected, but not quantified in, root vegetables. This could make alatanin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Alatanin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0041164 (Alatanin B)
Mrv0541 02241208352D
95103 0 0 0 0 999 V2000
0.3568 -1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -4.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -4.1247 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.2153 -2.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5003 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 11 1
M END
3D MOL for HMDB0041164 (Alatanin B)HMDB0041164
RDKit 3D
Alatanin B
166174 0 0 0 0 0 0 0 0999 V2000
10.9851 -0.2164 7.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8270 0.9176 7.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6755 1.7140 6.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7403 1.4400 5.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5929 2.2363 4.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6557 1.9605 3.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 0.8839 3.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9802 0.7838 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9717 1.7169 1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1297 -0.2609 1.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3080 -0.2801 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 -1.5514 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5537 -1.6216 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -2.1485 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3509 -1.7956 -0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5615 -6.5419 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 -7.3658 4.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3197 -6.4787 3.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 -2.4660 6.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2582 0.8303 5.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8190 0.9040 3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 1.4064 5.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2278 -0.3441 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3649 3.0066 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3851 1.9590 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4440 5.0515 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1765 3.4822 -3.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3982 5.4232 -3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6626 4.6698 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 3.5744 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 1.9721 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 2.4450 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9365 2.0362 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 1.8802 -3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 0.9580 -5.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 -1.8944 -5.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 -0.9036 -7.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 0.8011 -6.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4337 -0.2664 -6.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0967 -2.3608 -4.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -0.9223 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3178 -0.8735 -4.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 1.9260 -4.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3242 0.6088 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 0.7721 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4310 -2.4895 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -3.5379 -5.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -4.7456 -4.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 -4.6344 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 -4.4247 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 -5.4378 -3.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -2.6007 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 -0.7508 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -2.9130 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 -4.7080 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7731 -2.3535 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 -0.6990 3.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3172 3.9689 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9001 5.1852 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4680 6.4483 4.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1948 6.0904 4.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5293 2.4952 8.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 2 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
45 48 2 0
31 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
27 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
64 77 2 0
19 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
14 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
5 90 2 0
90 91 1 0
91 92 1 0
92 93 1 0
91 94 2 0
94 95 1 0
94 3 1 0
88 12 1 0
82 17 1 0
58 21 1 0
77 59 1 0
56 23 1 0
75 66 1 0
53 29 1 0
48 38 1 0
1 96 1 0
1 97 1 0
1 98 1 0
4 99 1 0
6100 1 0
7101 1 0
11102 1 0
11103 1 0
12104 1 0
14105 1 0
16106 1 0
16107 1 0
17108 1 0
19109 1 0
22110 1 0
25111 1 0
26112 1 0
29113 1 0
31114 1 0
32115 1 0
32116 1 0
36117 1 0
37118 1 0
39119 1 0
42120 1 0
42121 1 0
42122 1 0
44123 1 0
47124 1 0
47125 1 0
47126 1 0
48127 1 0
49128 1 0
50129 1 0
51130 1 0
52131 1 0
53132 1 0
54133 1 0
55134 1 0
60135 1 0
61136 1 0
63137 1 0
66138 1 0
68139 1 0
69140 1 0
69141 1 0
70142 1 0
71143 1 0
72144 1 0
73145 1 0
74146 1 0
75147 1 0
76148 1 0
77149 1 0
78150 1 0
79151 1 0
80152 1 0
81153 1 0
82154 1 0
83155 1 0
84156 1 0
85157 1 0
86158 1 0
87159 1 0
88160 1 0
89161 1 0
90162 1 0
93163 1 0
93164 1 0
93165 1 0
95166 1 0
M CHG 1 57 1
M END
3D SDF for HMDB0041164 (Alatanin B)
Mrv0541 02241208352D
95103 0 0 0 0 999 V2000
0.3568 -1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -4.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -4.1247 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.2153 -2.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 3.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 3.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 -4.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -4.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -4.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -5.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 -4.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -6.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -6.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 -6.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 -6.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 -6.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5009 -6.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -7.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -7.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 -7.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 -7.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 -7.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 2.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 -5.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 -8.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 -4.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -2.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -4.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -4.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 -2.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 -4.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 4.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 4.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 4.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 5.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 6.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 7.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 7.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 7.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 7.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 5.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 6.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 5.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 6.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 8.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 8.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2152 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3586 2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7872 2.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3586 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7872 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5009 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3586 3.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 3.7122 0.0000 C 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
4 5 1 0 0 0 0
4 53 1 0 0 0 0
5 6 2 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
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 28 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
22 67 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
28 29 2 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 41 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 43 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 65 1 0 0 0 0
48 49 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 60 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 62 1 0 0 0 0
57 58 1 0 0 0 0
58 82 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 64 1 0 0 0 0
62 63 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 79 1 0 0 0 0
73 74 1 0 0 0 0
73 76 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 90 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 94 1 0 0 0 0
88 89 1 0 0 0 0
88 91 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
94 95 1 0 0 0 0
M CHG 1 11 1
M END
> <DATABASE_ID>
HMDB0041164
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(OC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(O)C6O)C=C5[O+]=C4C4=CC=C(O)C(OC5OC(CO)C(O)C(O)C5O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1
> <INCHI_KEY>
XGIATRRVWDRDPO-UHFFFAOYSA-O
> <FORMULA>
C61H71O34
> <MOLECULAR_WEIGHT>
1348.196
> <EXACT_MASS>
1347.38267442
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
131.2288019593464
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
-1.2396999999999996
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.18580716858378
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.524593493757512
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947350068270267
> <JCHEM_POLAR_SURFACE_AREA>
520.4100000000002
> <JCHEM_REFRACTIVITY>
321.90960000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0041164 (Alatanin B)HMDB0041164
RDKit 3D
Alatanin B
166174 0 0 0 0 0 0 0 0999 V2000
10.9851 -0.2164 7.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8270 0.9176 7.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6755 1.7140 6.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7403 1.4400 5.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5929 2.2363 4.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6557 1.9605 3.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 0.8839 3.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9802 0.7838 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9717 1.7169 1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1297 -0.2609 1.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3080 -0.2801 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 -1.5514 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5537 -1.6216 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -2.1485 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3509 -1.7956 -0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 -2.9564 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -2.8422 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -2.2236 -3.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 -1.7689 -3.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9062 -0.6990 -3.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 0.1501 -2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 0.0661 -3.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 0.9594 -3.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 0.9068 -3.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 -0.0849 -4.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4224 1.7972 -3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2369 2.7630 -2.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 57 1
M END
PDB for HMDB0041164 (Alatanin B)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 0.666 -3.080 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 0.666 -4.620 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.666 -5.389 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.666 -6.929 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.666 -7.699 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.001 -6.929 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.001 -5.389 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.335 -4.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.667 -5.389 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.667 -6.929 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 3.335 -7.699 0.000 0.00 0.00 O+1 HETATM 12 O UNK 0 6.002 -4.620 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 6.002 -3.080 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 4.667 -2.310 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 4.667 -0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.335 0.000 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 3.335 1.540 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 2.001 2.310 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.001 3.850 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 0.666 4.620 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.666 6.160 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.666 6.929 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 8.668 -3.080 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 7.334 -2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.334 -0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.002 0.000 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 6.002 1.540 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 6.002 -7.699 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.334 -6.929 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.668 -7.699 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.668 -9.239 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.334 -10.009 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.002 -9.239 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 7.334 -11.549 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 8.668 -12.319 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 10.003 -11.549 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 11.335 -12.319 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.669 -11.549 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 14.002 -12.319 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 7.334 -14.629 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 8.668 -13.859 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 10.003 -14.629 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 11.335 -13.859 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 12.669 -14.629 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 0.666 0.000 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 0.666 1.540 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.666 2.310 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.666 3.850 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.001 4.620 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 8.668 0.000 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 10.003 -10.009 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 10.003 -16.169 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -2.001 -7.699 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.335 -6.929 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.335 -5.389 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.667 -4.620 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.667 -3.080 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.002 -2.310 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -4.667 -9.239 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.667 -7.699 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.002 -6.929 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.002 -5.389 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.334 -4.620 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -7.334 -7.699 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -2.001 1.540 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.001 9.239 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.666 8.469 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.666 9.239 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.666 10.779 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.001 11.549 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.001 13.089 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.335 13.859 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.667 13.089 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 6.002 13.859 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 3.335 10.779 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.667 11.549 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 6.002 10.779 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 7.334 11.549 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 3.335 15.399 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 4.667 16.169 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.667 0.000 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -6.002 -0.770 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.334 0.000 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -7.334 1.540 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.668 2.310 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.668 3.850 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -10.003 4.620 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -11.335 3.850 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -12.669 4.620 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -10.003 1.540 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.335 2.310 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -12.669 1.540 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -14.002 2.310 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -10.003 6.160 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -11.335 6.929 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 53 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 2 6 8 CONECT 8 7 9 CONECT 9 8 10 12 CONECT 10 9 11 28 CONECT 11 6 10 CONECT 12 9 13 CONECT 13 12 14 24 CONECT 14 13 15 CONECT 15 14 16 26 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 46 CONECT 19 18 20 CONECT 20 19 21 48 CONECT 21 20 22 CONECT 22 21 67 CONECT 23 24 CONECT 24 13 23 25 CONECT 25 24 26 50 CONECT 26 15 25 27 CONECT 27 26 CONECT 28 10 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 51 CONECT 32 31 33 34 CONECT 33 28 32 CONECT 34 32 35 CONECT 35 34 36 41 CONECT 36 35 37 CONECT 37 36 38 43 CONECT 38 37 39 CONECT 39 38 CONECT 40 41 CONECT 41 35 40 42 CONECT 42 41 43 52 CONECT 43 37 42 44 CONECT 44 43 CONECT 45 46 CONECT 46 18 45 47 CONECT 47 46 48 65 CONECT 48 20 47 49 CONECT 49 48 CONECT 50 25 CONECT 51 31 CONECT 52 42 CONECT 53 4 54 CONECT 54 53 55 60 CONECT 55 54 56 CONECT 56 55 57 62 CONECT 57 56 58 CONECT 58 57 82 CONECT 59 60 CONECT 60 54 59 61 CONECT 61 60 62 64 CONECT 62 56 61 63 CONECT 63 62 CONECT 64 61 CONECT 65 47 CONECT 66 67 CONECT 67 22 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 75 CONECT 71 70 72 CONECT 72 71 73 79 CONECT 73 72 74 76 CONECT 74 73 CONECT 75 70 76 CONECT 76 73 75 77 CONECT 77 76 78 CONECT 78 77 CONECT 79 72 80 CONECT 80 79 CONECT 81 82 CONECT 82 58 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 94 CONECT 88 87 89 91 CONECT 89 88 CONECT 90 85 91 CONECT 91 88 90 92 CONECT 92 91 93 CONECT 93 92 CONECT 94 87 95 CONECT 95 94 MASTER 0 0 0 0 0 0 0 0 95 0 206 0 END 3D PDB for HMDB0041164 (Alatanin B)COMPND HMDB0041164 HETATM 1 C1 UNL 1 10.985 -0.216 7.854 1.00 0.00 C HETATM 2 O1 UNL 1 11.827 0.918 7.750 1.00 0.00 O HETATM 3 C2 UNL 1 11.676 1.714 6.626 1.00 0.00 C HETATM 4 C3 UNL 1 10.740 1.440 5.627 1.00 0.00 C HETATM 5 C4 UNL 1 10.593 2.236 4.517 1.00 0.00 C HETATM 6 C5 UNL 1 9.656 1.960 3.452 1.00 0.00 C HETATM 7 C6 UNL 1 8.880 0.884 3.357 1.00 0.00 C HETATM 8 C7 UNL 1 7.980 0.784 2.179 1.00 0.00 C HETATM 9 O2 UNL 1 7.972 1.717 1.310 1.00 0.00 O HETATM 10 O3 UNL 1 7.130 -0.261 1.940 1.00 0.00 O HETATM 11 C8 UNL 1 6.308 -0.280 0.801 1.00 0.00 C HETATM 12 C9 UNL 1 5.446 -1.551 0.808 1.00 0.00 C HETATM 13 O4 UNL 1 4.554 -1.622 -0.206 1.00 0.00 O HETATM 14 C10 UNL 1 3.340 -2.149 -0.049 1.00 0.00 C HETATM 15 O5 UNL 1 2.351 -1.796 -0.965 1.00 0.00 O HETATM 16 C11 UNL 1 1.789 -2.956 -1.473 1.00 0.00 C HETATM 17 C12 UNL 1 0.620 -2.842 -2.341 1.00 0.00 C HETATM 18 O6 UNL 1 0.677 -2.224 -3.559 1.00 0.00 O HETATM 19 C13 UNL 1 -0.608 -1.769 -3.926 1.00 0.00 C HETATM 20 O7 UNL 1 -0.906 -0.699 -3.127 1.00 0.00 O HETATM 21 C14 UNL 1 -1.933 0.150 -2.914 1.00 0.00 C HETATM 22 C15 UNL 1 -3.154 0.066 -3.579 1.00 0.00 C HETATM 23 C16 UNL 1 -4.154 0.959 -3.267 1.00 0.00 C HETATM 24 C17 UNL 1 -5.387 0.907 -3.892 1.00 0.00 C HETATM 25 O8 UNL 1 -5.528 -0.085 -4.853 1.00 0.00 O HETATM 26 C18 UNL 1 -6.422 1.797 -3.576 1.00 0.00 C HETATM 27 C19 UNL 1 -6.237 2.763 -2.617 1.00 0.00 C HETATM 28 O9 UNL 1 -7.219 3.674 -2.224 1.00 0.00 O HETATM 29 C20 UNL 1 -8.540 3.525 -2.864 1.00 0.00 C HETATM 30 O10 UNL 1 -8.947 2.272 -2.649 1.00 0.00 O HETATM 31 C21 UNL 1 -10.241 1.978 -2.447 1.00 0.00 C HETATM 32 C22 UNL 1 -10.399 0.532 -1.980 1.00 0.00 C HETATM 33 O11 UNL 1 -9.597 0.362 -0.817 1.00 0.00 O HETATM 34 C23 UNL 1 -9.364 -0.889 -0.273 1.00 0.00 C HETATM 35 O12 UNL 1 -9.863 -1.903 -0.801 1.00 0.00 O HETATM 36 C24 UNL 1 -8.513 -1.017 0.927 1.00 0.00 C HETATM 37 C25 UNL 1 -8.231 -2.209 1.417 1.00 0.00 C HETATM 38 C26 UNL 1 -7.407 -2.434 2.585 1.00 0.00 C HETATM 39 C27 UNL 1 -7.044 -3.720 2.956 1.00 0.00 C HETATM 40 C28 UNL 1 -6.308 -4.024 4.062 1.00 0.00 C HETATM 41 O13 UNL 1 -5.973 -5.311 4.386 1.00 0.00 O HETATM 42 C29 UNL 1 -6.305 -6.451 3.658 1.00 0.00 C HETATM 43 C30 UNL 1 -5.905 -2.953 4.855 1.00 0.00 C HETATM 44 O14 UNL 1 -5.160 -3.198 5.987 1.00 0.00 O HETATM 45 C31 UNL 1 -6.248 -1.650 4.517 1.00 0.00 C HETATM 46 O15 UNL 1 -5.805 -0.647 5.357 1.00 0.00 O HETATM 47 C32 UNL 1 -6.149 0.707 5.012 1.00 0.00 C HETATM 48 C33 UNL 1 -7.000 -1.384 3.380 1.00 0.00 C HETATM 49 C34 UNL 1 -10.897 2.955 -1.546 1.00 0.00 C HETATM 50 O16 UNL 1 -12.249 2.626 -1.386 1.00 0.00 O HETATM 51 C35 UNL 1 -10.843 4.288 -2.319 1.00 0.00 C HETATM 52 O17 UNL 1 -11.337 3.970 -3.613 1.00 0.00 O HETATM 53 C36 UNL 1 -9.401 4.641 -2.518 1.00 0.00 C HETATM 54 O18 UNL 1 -8.969 5.343 -1.366 1.00 0.00 O HETATM 55 C37 UNL 1 -4.998 2.825 -1.990 1.00 0.00 C HETATM 56 C38 UNL 1 -3.972 1.930 -2.315 1.00 0.00 C HETATM 57 O19 UNL 1 -2.811 1.986 -1.715 1.00 0.00 O1+ HETATM 58 C39 UNL 1 -1.844 1.181 -1.970 1.00 0.00 C HETATM 59 C40 UNL 1 -0.565 1.331 -1.239 1.00 0.00 C HETATM 60 C41 UNL 1 -0.530 1.807 0.052 1.00 0.00 C HETATM 61 C42 UNL 1 0.661 2.070 0.688 1.00 0.00 C HETATM 62 C43 UNL 1 1.863 1.846 -0.001 1.00 0.00 C HETATM 63 O20 UNL 1 3.024 2.139 0.699 1.00 0.00 O HETATM 64 C44 UNL 1 1.886 1.373 -1.294 1.00 0.00 C HETATM 65 O21 UNL 1 3.091 1.191 -1.907 1.00 0.00 O HETATM 66 C45 UNL 1 3.421 1.019 -3.226 1.00 0.00 C HETATM 67 O22 UNL 1 2.911 -0.142 -3.861 1.00 0.00 O HETATM 68 C46 UNL 1 3.461 -0.117 -5.159 1.00 0.00 C HETATM 69 C47 UNL 1 2.574 -0.856 -6.099 1.00 0.00 C HETATM 70 O23 UNL 1 1.340 -0.175 -6.114 1.00 0.00 O HETATM 71 C48 UNL 1 4.843 -0.673 -5.184 1.00 0.00 C HETATM 72 O24 UNL 1 4.850 -2.075 -5.165 1.00 0.00 O HETATM 73 C49 UNL 1 5.512 -0.221 -3.895 1.00 0.00 C HETATM 74 O25 UNL 1 6.858 -0.014 -4.071 1.00 0.00 O HETATM 75 C50 UNL 1 4.899 1.132 -3.468 1.00 0.00 C HETATM 76 O26 UNL 1 5.540 1.387 -2.235 1.00 0.00 O HETATM 77 C51 UNL 1 0.647 1.122 -1.890 1.00 0.00 C HETATM 78 C52 UNL 1 -1.684 -2.822 -3.715 1.00 0.00 C HETATM 79 O27 UNL 1 -2.342 -2.970 -4.984 1.00 0.00 O HETATM 80 C53 UNL 1 -1.193 -4.172 -3.394 1.00 0.00 C HETATM 81 O28 UNL 1 -2.229 -4.984 -2.853 1.00 0.00 O HETATM 82 C54 UNL 1 -0.048 -4.212 -2.451 1.00 0.00 C HETATM 83 O29 UNL 1 0.884 -5.184 -2.743 1.00 0.00 O HETATM 84 C55 UNL 1 2.759 -2.020 1.373 1.00 0.00 C HETATM 85 O30 UNL 1 2.518 -0.743 1.757 1.00 0.00 O HETATM 86 C56 UNL 1 3.777 -2.754 2.244 1.00 0.00 C HETATM 87 O31 UNL 1 4.033 -3.952 1.540 1.00 0.00 O HETATM 88 C57 UNL 1 4.998 -1.863 2.199 1.00 0.00 C HETATM 89 O32 UNL 1 4.600 -0.629 2.770 1.00 0.00 O HETATM 90 C58 UNL 1 11.444 3.347 4.447 1.00 0.00 C HETATM 91 C59 UNL 1 12.373 3.633 5.419 1.00 0.00 C HETATM 92 O33 UNL 1 13.210 4.727 5.335 1.00 0.00 O HETATM 93 C60 UNL 1 13.173 5.616 4.254 1.00 0.00 C HETATM 94 C61 UNL 1 12.507 2.823 6.526 1.00 0.00 C HETATM 95 O34 UNL 1 13.434 3.086 7.517 1.00 0.00 O HETATM 96 H1 UNL 1 11.124 -0.926 6.996 1.00 0.00 H HETATM 97 H2 UNL 1 9.906 0.079 7.821 1.00 0.00 H HETATM 98 H3 UNL 1 11.120 -0.761 8.831 1.00 0.00 H HETATM 99 H4 UNL 1 10.108 0.559 5.749 1.00 0.00 H HETATM 100 H5 UNL 1 9.572 2.700 2.656 1.00 0.00 H HETATM 101 H6 UNL 1 8.939 0.145 4.121 1.00 0.00 H HETATM 102 H7 UNL 1 5.684 0.620 0.708 1.00 0.00 H HETATM 103 H8 UNL 1 6.951 -0.293 -0.103 1.00 0.00 H HETATM 104 H9 UNL 1 6.226 -2.349 0.575 1.00 0.00 H HETATM 105 H10 UNL 1 3.424 -3.281 -0.131 1.00 0.00 H HETATM 106 H11 UNL 1 1.507 -3.614 -0.586 1.00 0.00 H HETATM 107 H12 UNL 1 2.589 -3.594 -1.968 1.00 0.00 H HETATM 108 H13 UNL 1 -0.195 -2.227 -1.774 1.00 0.00 H HETATM 109 H14 UNL 1 -0.698 -1.476 -4.979 1.00 0.00 H HETATM 110 H15 UNL 1 -3.324 -0.679 -4.334 1.00 0.00 H HETATM 111 H16 UNL 1 -6.401 -0.192 -5.355 1.00 0.00 H HETATM 112 H17 UNL 1 -7.353 1.710 -4.104 1.00 0.00 H HETATM 113 H18 UNL 1 -8.229 3.562 -3.963 1.00 0.00 H HETATM 114 H19 UNL 1 -10.733 1.990 -3.482 1.00 0.00 H HETATM 115 H20 UNL 1 -11.446 0.397 -1.691 1.00 0.00 H HETATM 116 H21 UNL 1 -10.140 -0.171 -2.776 1.00 0.00 H HETATM 117 H22 UNL 1 -8.122 -0.147 1.411 1.00 0.00 H HETATM 118 H23 UNL 1 -8.646 -3.091 0.922 1.00 0.00 H HETATM 119 H24 UNL 1 -7.360 -4.571 2.324 1.00 0.00 H HETATM 120 H25 UNL 1 -5.561 -6.542 2.833 1.00 0.00 H HETATM 121 H26 UNL 1 -6.133 -7.366 4.289 1.00 0.00 H HETATM 122 H27 UNL 1 -7.320 -6.479 3.259 1.00 0.00 H HETATM 123 H28 UNL 1 -4.834 -2.466 6.613 1.00 0.00 H HETATM 124 H29 UNL 1 -7.258 0.830 5.070 1.00 0.00 H HETATM 125 H30 UNL 1 -5.819 0.904 3.973 1.00 0.00 H HETATM 126 H31 UNL 1 -5.635 1.406 5.685 1.00 0.00 H HETATM 127 H32 UNL 1 -7.228 -0.344 3.187 1.00 0.00 H HETATM 128 H33 UNL 1 -10.365 3.007 -0.602 1.00 0.00 H HETATM 129 H34 UNL 1 -12.385 1.959 -0.666 1.00 0.00 H HETATM 130 H35 UNL 1 -11.444 5.052 -1.829 1.00 0.00 H HETATM 131 H36 UNL 1 -12.176 3.482 -3.590 1.00 0.00 H HETATM 132 H37 UNL 1 -9.398 5.423 -3.364 1.00 0.00 H HETATM 133 H38 UNL 1 -8.663 4.670 -0.688 1.00 0.00 H HETATM 134 H39 UNL 1 -4.813 3.574 -1.231 1.00 0.00 H HETATM 135 H40 UNL 1 -1.482 1.972 0.573 1.00 0.00 H HETATM 136 H41 UNL 1 0.716 2.445 1.699 1.00 0.00 H HETATM 137 H42 UNL 1 3.936 2.036 0.266 1.00 0.00 H HETATM 138 H43 UNL 1 2.911 1.880 -3.788 1.00 0.00 H HETATM 139 H44 UNL 1 3.476 0.958 -5.524 1.00 0.00 H HETATM 140 H45 UNL 1 2.330 -1.894 -5.727 1.00 0.00 H HETATM 141 H46 UNL 1 3.041 -0.904 -7.103 1.00 0.00 H HETATM 142 H47 UNL 1 1.533 0.801 -6.252 1.00 0.00 H HETATM 143 H48 UNL 1 5.434 -0.266 -6.022 1.00 0.00 H HETATM 144 H49 UNL 1 4.097 -2.361 -4.585 1.00 0.00 H HETATM 145 H50 UNL 1 5.345 -0.922 -3.069 1.00 0.00 H HETATM 146 H51 UNL 1 7.318 -0.873 -4.262 1.00 0.00 H HETATM 147 H52 UNL 1 5.202 1.926 -4.159 1.00 0.00 H HETATM 148 H53 UNL 1 5.324 0.609 -1.658 1.00 0.00 H HETATM 149 H54 UNL 1 0.707 0.772 -2.899 1.00 0.00 H HETATM 150 H55 UNL 1 -2.431 -2.489 -2.961 1.00 0.00 H HETATM 151 H56 UNL 1 -1.840 -3.538 -5.586 1.00 0.00 H HETATM 152 H57 UNL 1 -0.877 -4.746 -4.325 1.00 0.00 H HETATM 153 H58 UNL 1 -2.448 -4.634 -1.946 1.00 0.00 H HETATM 154 H59 UNL 1 -0.451 -4.425 -1.433 1.00 0.00 H HETATM 155 H60 UNL 1 0.973 -5.438 -3.676 1.00 0.00 H HETATM 156 H61 UNL 1 1.819 -2.601 1.433 1.00 0.00 H HETATM 157 H62 UNL 1 1.795 -0.751 2.437 1.00 0.00 H HETATM 158 H63 UNL 1 3.426 -2.913 3.260 1.00 0.00 H HETATM 159 H64 UNL 1 4.202 -4.708 2.181 1.00 0.00 H HETATM 160 H65 UNL 1 5.773 -2.353 2.811 1.00 0.00 H HETATM 161 H66 UNL 1 4.525 -0.699 3.738 1.00 0.00 H HETATM 162 H67 UNL 1 11.317 3.969 3.572 1.00 0.00 H HETATM 163 H68 UNL 1 12.900 5.185 3.285 1.00 0.00 H HETATM 164 H69 UNL 1 12.468 6.448 4.470 1.00 0.00 H HETATM 165 H70 UNL 1 14.195 6.090 4.090 1.00 0.00 H HETATM 166 H71 UNL 1 13.529 2.495 8.333 1.00 0.00 H CONECT 1 2 96 97 98 CONECT 2 3 CONECT 3 4 4 94 CONECT 4 5 99 CONECT 5 6 90 90 CONECT 6 7 7 100 CONECT 7 8 101 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 102 103 CONECT 12 13 88 104 CONECT 13 14 CONECT 14 15 84 105 CONECT 15 16 CONECT 16 17 106 107 CONECT 17 18 82 108 CONECT 18 19 CONECT 19 20 78 109 CONECT 20 21 CONECT 21 22 22 58 CONECT 22 23 110 CONECT 23 24 24 56 CONECT 24 25 26 CONECT 25 111 CONECT 26 27 27 112 CONECT 27 28 55 CONECT 28 29 CONECT 29 30 53 113 CONECT 30 31 CONECT 31 32 49 114 CONECT 32 33 115 116 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 37 117 CONECT 37 38 118 CONECT 38 39 39 48 CONECT 39 40 119 CONECT 40 41 43 43 CONECT 41 42 CONECT 42 120 121 122 CONECT 43 44 45 CONECT 44 123 CONECT 45 46 48 48 CONECT 46 47 CONECT 47 124 125 126 CONECT 48 127 CONECT 49 50 51 128 CONECT 50 129 CONECT 51 52 53 130 CONECT 52 131 CONECT 53 54 132 CONECT 54 133 CONECT 55 56 56 134 CONECT 56 57 CONECT 57 58 58 CONECT 58 59 CONECT 59 60 60 77 CONECT 60 61 135 CONECT 61 62 62 136 CONECT 62 63 64 CONECT 63 137 CONECT 64 65 77 77 CONECT 65 66 CONECT 66 67 75 138 CONECT 67 68 CONECT 68 69 71 139 CONECT 69 70 140 141 CONECT 70 142 CONECT 71 72 73 143 CONECT 72 144 CONECT 73 74 75 145 CONECT 74 146 CONECT 75 76 147 CONECT 76 148 CONECT 77 149 CONECT 78 79 80 150 CONECT 79 151 CONECT 80 81 82 152 CONECT 81 153 CONECT 82 83 154 CONECT 83 155 CONECT 84 85 86 156 CONECT 85 157 CONECT 86 87 88 158 CONECT 87 159 CONECT 88 89 160 CONECT 89 161 CONECT 90 91 162 CONECT 91 92 94 94 CONECT 92 93 CONECT 93 163 164 165 CONECT 94 95 CONECT 95 166 END SMILES for HMDB0041164 (Alatanin B)COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(OC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(O)C6O)C=C5[O+]=C4C4=CC=C(O)C(OC5OC(CO)C(O)C(O)C5O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O INCHI for HMDB0041164 (Alatanin B)InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1 3D Structure for HMDB0041164 (Alatanin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H71O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1348.196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1347.38267442 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 139610-20-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(OC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(O)C6O)C=C5[O+]=C4C4=CC=C(O)C(OC5OC(CO)C(O)C(O)C5O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XGIATRRVWDRDPO-UHFFFAOYSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anthocyanidin 7-O-6-p-coumaroyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Biological role
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| 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 Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| PubChem Compound | 131753052 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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