Showing metabocard for Cord Factors (HMDB0250450)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 07:27:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:01:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0250450 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cord Factors | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cord Factors belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review a significant number of articles have been published on Cord Factors. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cord factors is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cord Factors is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0250450 (Cord Factors)
Mrv1652309112109282D
145148 0 0 0 0 999 V2000
23.4662 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6528 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1265 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3132 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7869 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9735 -2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4473 -1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6339 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1076 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2942 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7680 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9546 -0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4283 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6150 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0887 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2753 0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7490 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4094 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0697 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2564 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7301 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9167 2.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3904 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5771 2.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2900 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 2.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 -1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 -2.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 -1.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -1.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8179 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3441 -0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6838 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4971 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0234 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8368 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3631 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1764 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7027 1.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5161 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0424 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8557 2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 3.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6775 3.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1512 4.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4909 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7779 4.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5913 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1176 4.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9309 4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2180 5.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6917 5.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8783 5.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9788 6.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4525 7.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6391 7.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1128 7.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3999 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2133 8.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7395 7.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5003 9.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9740 10.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2611 10.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0745 10.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7348 11.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9215 11.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3952 11.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5818 11.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 12.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 12.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 12.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 12.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 13.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 13.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 13.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 13.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 14.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 14.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 14.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 14.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 15.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 15.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 15.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 15.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 16.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 16.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 16.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3409 17.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0219 12.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8352 12.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1223 13.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 13.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2227 14.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0361 14.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3232 14.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1365 15.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4236 15.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2369 16.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5240 16.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3374 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6244 17.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4863 18.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2598 18.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0731 18.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3602 19.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1735 19.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4606 20.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2740 20.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5610 20.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3744 21.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6614 21.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4748 21.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7619 22.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5752 22.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8623 23.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6757 23.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9627 24.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7761 24.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0631 25.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8765 25.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1636 26.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4956 12.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8736 9.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2995 7.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3521 6.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0314 5.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4572 3.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8305 3.4877 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 40 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
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
26 59 1 0 0 0 0
25 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
64 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
71 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
81106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
106139 1 0 0 0 0
74140 1 0 0 0 0
73141 1 0 0 0 0
72142 1 0 0 0 0
67143 1 0 0 0 0
66144 1 0 0 0 0
65145 1 0 0 0 0
M END
3D MOL for HMDB0250450 (Cord Factors)HMDB0250450
RDKit 3D
Cord Factors
395398 0 0 0 0 0 0 0 0999 V2000
-2.5476 -5.4791 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 -6.1832 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 -6.6651 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 -7.3739 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4101 -7.8871 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -8.5922 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 -9.2272 -2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -8.3350 -3.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 -7.2788 -4.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -6.4907 -4.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -7.4009 -5.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8249 -8.0479 -6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 -7.0912 -7.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -6.3567 -8.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0952 -5.4080 -9.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -4.2275 -8.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 -3.3600 -8.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7470 -2.1556 -7.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 -1.1970 -7.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 -1.6897 -7.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5985 -1.8137 -5.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -2.3656 -5.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 -2.3715 -3.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 -3.1093 -3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 -3.1757 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -1.8019 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 -0.8841 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 -1.4384 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 -0.0350 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 0.2074 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 1.5511 2.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 1.7924 3.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 2.0979 4.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 3.3009 4.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 4.1889 3.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 5.1388 4.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 6.2916 3.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 6.0262 2.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 5.7172 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 5.6218 2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 5.4639 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 4.0735 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 3.0589 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6871 1.8386 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4097 0.6642 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 -0.3658 2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 -1.6526 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -2.4754 2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -3.8423 3.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 -4.4260 3.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -5.7925 4.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -6.8440 3.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 -8.2259 4.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2637 -9.2608 2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 -10.6636 3.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -10.8782 4.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 -10.6936 2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 -10.8738 3.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 -10.6971 2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 -11.6324 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0585 -11.2341 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1959 -12.1274 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3654 -11.7205 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6924 -11.7605 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7658 -11.3177 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 6.4571 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 6.2520 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 6.6636 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9845 7.6737 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 8.1310 -2.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 9.0110 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 9.6146 -3.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2416 4.6281 -3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7071 6.2461 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7735 5.8021 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1392 4.5586 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 3.9708 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 2.3828 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2230 2.3198 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 3.9209 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8398 3.7074 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4259 2.2814 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6083 1.0343 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2621 1.9545 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5264 -0.5289 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2011 0.4241 -3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2502 -0.1673 -5.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5284 -2.6739 -11.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
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41 66 1 0
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25112 1 0
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145394 1 0
145395 1 0
M END
3D SDF for HMDB0250450 (Cord Factors)
Mrv1652309112109282D
145148 0 0 0 0 999 V2000
23.4662 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6528 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1265 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3132 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7869 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9735 -2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4473 -1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6339 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1076 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2942 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7680 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9546 -0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4283 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6150 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0887 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2753 0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7490 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4094 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5960 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0697 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2564 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7301 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9167 2.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3904 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5771 2.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2900 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 2.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 -1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -3.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 -2.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 -1.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -1.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8179 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3441 -0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6838 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4971 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0234 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8368 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3631 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1764 1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7027 1.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5161 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0424 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8557 2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 3.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6775 3.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1512 4.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4909 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7779 4.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5913 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1176 4.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9309 4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2180 5.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6917 5.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8783 5.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9788 6.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4525 7.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6391 7.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1128 7.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3999 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2133 8.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7395 7.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5003 9.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9740 10.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2611 10.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0745 10.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7348 11.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9215 11.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3952 11.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5818 11.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 12.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 12.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 12.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 12.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 13.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 13.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 13.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 13.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 14.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 14.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 14.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 14.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 15.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 15.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 15.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 15.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 16.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 16.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 16.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3409 17.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0219 12.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8352 12.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1223 13.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 13.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2227 14.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0361 14.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3232 14.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1365 15.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4236 15.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2369 16.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5240 16.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3374 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6244 17.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4863 18.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2598 18.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0731 18.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3602 19.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1735 19.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4606 20.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2740 20.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5610 20.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3744 21.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6614 21.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4748 21.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7619 22.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5752 22.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8623 23.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6757 23.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9627 24.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7761 24.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0631 25.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8765 25.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1636 26.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4956 12.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8736 9.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2995 7.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3521 6.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0314 5.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4572 3.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8305 3.4877 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
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19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
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34 35 1 0 0 0 0
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36 37 1 0 0 0 0
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42 43 1 0 0 0 0
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44 45 1 0 0 0 0
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51 52 1 0 0 0 0
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53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
26 59 1 0 0 0 0
25 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
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65 66 1 0 0 0 0
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67 68 1 0 0 0 0
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75 77 1 0 0 0 0
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79 81 1 0 0 0 0
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89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
81106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
106139 1 0 0 0 0
74140 1 0 0 0 0
73141 1 0 0 0 0
72142 1 0 0 0 0
67143 1 0 0 0 0
66144 1 0 0 0 0
65145 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250450
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-55-59-63-71-79-87-95-103-115(117(131)105-97-89-81-73-65-69-77-85-93-101-113-107-111(113)99-91-83-75-67-61-57-53-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(104-96-88-80-72-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-74-66-70-78-86-94-102-114-108-112(114)100-92-84-76-68-62-58-54-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3
> <INCHI_KEY>
DNTVYCRMHZDZGU-UHFFFAOYSA-N
> <FORMULA>
C130H250O15
> <MOLECULAR_WEIGHT>
2053.415
> <EXACT_MASS>
2051.87997735
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
395
> <JCHEM_AVERAGE_POLARIZABILITY>
278.97303968127176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-({3,4,5-trihydroxy-6-[({2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyl}oxy)methyl]oxan-2-yl}oxy)oxan-2-yl]methyl 2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoate
> <ALOGPS_LOGP>
8.63
> <JCHEM_LOGP>
43.54920114366667
> <ALOGPS_LOGS>
-7.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.42799126731515
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90607680405946
> <JCHEM_PKA_STRONGEST_BASIC>
-2.931822510986575
> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997
> <JCHEM_REFRACTIVITY>
610.3695000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
116
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.05e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-({3,4,5-trihydroxy-6-[({2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyl}oxy)methyl]oxan-2-yl}oxy)oxan-2-yl]methyl 2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0250450 (Cord Factors)HMDB0250450
RDKit 3D
Cord Factors
395398 0 0 0 0 0 0 0 0999 V2000
-2.5476 -5.4791 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 -6.1832 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 -6.6651 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 -7.3739 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4101 -7.8871 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -8.5922 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 -9.2272 -2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -8.3350 -3.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 -7.2788 -4.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -6.4907 -4.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -7.4009 -5.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8249 -8.0479 -6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 -7.0912 -7.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -6.3567 -8.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0952 -5.4080 -9.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -4.2275 -8.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 -3.3600 -8.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7470 -2.1556 -7.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 -1.1970 -7.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 -1.6897 -7.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5985 -1.8137 -5.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -2.3656 -5.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 -2.3715 -3.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 -3.1093 -3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 -3.1757 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -1.8019 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 -0.8841 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 -1.4384 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 -0.0350 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 0.2074 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 1.5511 2.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 1.7924 3.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 2.0979 4.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 3.3009 4.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 4.1889 3.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 5.1388 4.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 6.2916 3.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 6.0262 2.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 5.7172 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 5.6218 2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 5.4639 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 4.0735 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 3.0589 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6871 1.8386 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4097 0.6642 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 -0.3658 2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 -1.6526 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -2.4754 2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -3.8423 3.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 -4.4260 3.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -5.7925 4.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -6.8440 3.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 -8.2259 4.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2637 -9.2608 2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 -10.6636 3.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -10.8782 4.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 -10.6936 2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 -10.8738 3.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 -10.6971 2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 -11.6324 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0585 -11.2341 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1959 -12.1274 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3654 -11.7205 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6924 -11.7605 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7658 -11.3177 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 6.4571 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 6.2520 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 6.6636 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9845 7.6737 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 8.1310 -2.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 9.0110 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 9.6146 -3.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 10.3645 -2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 11.0174 -3.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6747 11.7174 -2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 11.0422 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7917 10.1010 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 9.6213 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9614 10.7687 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7954 10.4049 3.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 10.8613 3.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 9.8585 3.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 10.2129 5.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 9.2605 5.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 9.7747 7.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 8.9326 7.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 9.5195 9.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 8.7921 10.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 7.3947 10.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 6.7345 11.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 6.6593 10.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 6.0277 11.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1039 5.9003 11.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 5.0498 10.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 5.0843 9.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3710 4.2874 8.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8819 4.4567 8.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5556 3.7100 7.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1558 4.0721 6.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 4.5075 4.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 5.4516 5.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 3.3161 5.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 3.6675 7.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 3.1162 5.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 3.9359 6.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 0.5819 4.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 1.0228 5.8245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -0.0848 3.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 0.6291 4.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 -0.1889 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 0.7611 1.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -3.9932 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0774 -4.1714 0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 -3.2448 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 -4.1440 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6416 -3.4395 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5909 -2.8206 -3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8787 -2.1322 -3.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7174 -1.3270 -4.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7141 -0.3141 -4.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 0.6766 -5.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2807 1.4880 -5.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 2.5623 -5.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 3.0909 -4.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 4.1397 -4.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 4.1899 -5.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 3.7974 -4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 4.6921 -3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 4.4158 -2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6755 5.3507 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 5.3850 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3345 4.2353 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 3.0022 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9976 3.2460 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 1.9964 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 1.2985 -2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2662 0.0523 -3.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4523 -0.7662 -4.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3163 -1.9658 -4.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7137 -2.8988 -5.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 -2.2921 -7.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8336 -3.3528 -7.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5527 -2.7753 -9.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 -3.8671 -10.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 -3.3505 -11.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 -5.2891 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -6.1060 3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0544 -4.4887 3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -5.4755 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -7.0645 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 -7.4171 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7402 -5.8667 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -8.2457 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1997 -6.6994 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 -7.0623 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 -8.6639 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 -7.8331 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 -9.3605 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 -10.0560 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 -9.8038 -3.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7884 -7.8123 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -8.9373 -3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 -6.5420 -3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 -7.6726 -5.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 -5.6492 -5.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -6.1463 -4.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -6.7603 -6.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -8.1597 -5.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -8.6671 -7.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -8.7486 -6.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 -7.6341 -8.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -6.3547 -7.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 -7.1029 -9.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 -5.8619 -8.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 -5.0059 -10.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -5.9433 -9.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 -3.6586 -9.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 -4.5044 -7.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 -2.9789 -9.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7235 -3.9687 -8.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7108 -1.5703 -7.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -2.4211 -6.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 -0.1745 -7.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 -1.1177 -8.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 -0.8184 -7.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -2.5518 -7.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 -0.9279 -5.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1877 -2.6224 -5.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 -3.4387 -5.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7660 -1.8229 -5.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 -1.3435 -3.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 -2.9524 -3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 -4.1597 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 -2.5872 -3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 -3.6641 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 0.4695 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 0.2264 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 -0.3472 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 2.6431 4.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2416 3.7187 4.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 5.5291 5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 6.8437 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 7.0826 4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 5.3733 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 3.8036 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 4.2576 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 3.4965 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4562 2.8940 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8214 2.0739 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 1.5182 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1163 0.2920 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 0.9971 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 -0.6168 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 0.0840 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 -2.2617 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 -1.4912 3.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 -2.5811 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -1.8906 3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 -3.7477 4.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 -4.4843 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 -4.3461 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0250450 (Cord Factors)HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 43.804 -5.401 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 42.285 -5.658 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 41.303 -4.473 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 39.785 -4.730 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 38.802 -3.544 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 37.284 -3.802 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 36.302 -2.616 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 34.783 -2.874 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 33.801 -1.688 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 32.283 -1.946 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 31.300 -0.760 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 29.782 -1.018 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 28.800 0.168 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 27.281 -0.090 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 26.299 1.096 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 24.781 0.838 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 23.798 2.024 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.280 1.767 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 21.297 2.953 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 19.779 2.695 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.797 3.881 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.279 3.623 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.296 4.809 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.778 4.551 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.795 5.737 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.277 5.479 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.741 4.035 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.223 3.778 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.687 2.334 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.169 2.076 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.633 0.632 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.115 0.374 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.579 -1.069 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.061 -1.327 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.525 -2.771 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.007 -3.029 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.471 -4.473 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.048 -4.730 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.233 -5.713 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.491 -4.195 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.474 -3.009 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.992 -3.266 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.974 -2.080 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.493 -2.338 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.475 -1.152 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.993 -1.410 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.976 -0.224 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -11.494 -0.482 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -12.476 0.704 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -13.995 0.446 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -14.977 1.632 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -16.495 1.374 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -17.478 2.560 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -18.996 2.302 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -19.978 3.488 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -21.497 3.231 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -22.479 4.417 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -23.997 4.159 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 11.295 6.665 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 14.331 7.181 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 13.349 8.367 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 15.850 7.439 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 16.385 8.882 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 17.904 9.140 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 18.886 7.954 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 20.404 8.212 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 20.940 9.656 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 19.958 10.842 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 18.440 10.584 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 20.494 12.285 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 19.511 13.471 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 17.993 13.214 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 17.011 14.400 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 17.546 15.843 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 19.065 16.101 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 20.047 14.915 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 19.601 17.545 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 18.618 18.731 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 19.154 20.175 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 20.672 20.432 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 18.172 21.361 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 16.653 21.103 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 15.671 22.289 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 14.153 22.031 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 13.170 23.217 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 11.652 22.959 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 10.670 24.145 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 9.151 23.887 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 8.169 25.073 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 6.651 24.815 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 5.668 26.001 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 4.150 25.743 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 3.168 26.929 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 1.649 26.672 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 0.667 27.857 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -0.851 27.600 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.834 28.786 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.352 28.528 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.334 29.714 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -5.853 29.456 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -6.835 30.642 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -8.353 30.384 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -9.336 31.570 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -10.854 31.312 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -11.836 32.498 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 18.708 22.804 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 20.226 23.062 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 20.762 24.506 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 22.280 24.764 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 22.816 26.207 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 24.334 26.465 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 24.870 27.909 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 26.388 28.167 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 26.924 29.611 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 28.442 29.868 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 28.978 31.312 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 30.496 31.570 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 31.032 33.014 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 30.774 34.532 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 32.218 33.996 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 33.736 34.254 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 34.272 35.698 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 35.791 35.956 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 36.326 37.399 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 37.845 37.657 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 38.381 39.101 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 39.899 39.359 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 40.435 40.802 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 41.953 41.060 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 42.489 42.504 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 44.007 42.762 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 44.543 44.206 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 46.061 44.463 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 46.597 45.907 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 48.115 46.165 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 48.651 47.609 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 50.169 47.867 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 50.705 49.310 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 17.725 23.990 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 16.564 17.029 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 15.492 14.142 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 17.457 11.770 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 22.459 9.914 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 21.387 7.026 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 18.350 6.510 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 60 CONECT 26 25 27 59 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 40 CONECT 40 39 38 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 CONECT 59 26 CONECT 60 25 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 69 CONECT 65 64 66 145 CONECT 66 65 67 144 CONECT 67 66 68 143 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 71 CONECT 71 70 72 76 CONECT 72 71 73 142 CONECT 73 72 74 141 CONECT 74 73 75 140 CONECT 75 74 76 77 CONECT 76 75 71 CONECT 77 75 78 CONECT 78 77 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 106 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 CONECT 106 81 107 139 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 120 CONECT 119 118 120 CONECT 120 119 118 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 CONECT 139 106 CONECT 140 74 CONECT 141 73 CONECT 142 72 CONECT 143 67 CONECT 144 66 CONECT 145 65 MASTER 0 0 0 0 0 0 0 0 145 0 296 0 END 3D PDB for HMDB0250450 (Cord Factors)COMPND HMDB0250450 HETATM 1 C1 UNL 1 -2.548 -5.479 3.047 1.00 0.00 C HETATM 2 C2 UNL 1 -2.808 -6.183 1.740 1.00 0.00 C HETATM 3 C3 UNL 1 -1.485 -6.665 1.155 1.00 0.00 C HETATM 4 C4 UNL 1 -1.704 -7.374 -0.138 1.00 0.00 C HETATM 5 C5 UNL 1 -0.410 -7.887 -0.748 1.00 0.00 C HETATM 6 C6 UNL 1 -0.820 -8.592 -2.016 1.00 0.00 C HETATM 7 C7 UNL 1 0.255 -9.227 -2.804 1.00 0.00 C HETATM 8 C8 UNL 1 1.333 -8.335 -3.364 1.00 0.00 C HETATM 9 C9 UNL 1 0.805 -7.279 -4.265 1.00 0.00 C HETATM 10 C10 UNL 1 1.903 -6.491 -4.915 1.00 0.00 C HETATM 11 C11 UNL 1 2.763 -7.401 -5.817 1.00 0.00 C HETATM 12 C12 UNL 1 1.825 -8.048 -6.829 1.00 0.00 C HETATM 13 C13 UNL 1 1.124 -7.091 -7.709 1.00 0.00 C HETATM 14 C14 UNL 1 1.995 -6.357 -8.721 1.00 0.00 C HETATM 15 C15 UNL 1 1.095 -5.408 -9.432 1.00 0.00 C HETATM 16 C16 UNL 1 0.633 -4.227 -8.563 1.00 0.00 C HETATM 17 C17 UNL 1 1.817 -3.360 -8.368 1.00 0.00 C HETATM 18 C18 UNL 1 1.747 -2.156 -7.509 1.00 0.00 C HETATM 19 C19 UNL 1 0.633 -1.197 -7.716 1.00 0.00 C HETATM 20 C20 UNL 1 -0.706 -1.690 -7.181 1.00 0.00 C HETATM 21 C21 UNL 1 -0.599 -1.814 -5.674 1.00 0.00 C HETATM 22 C22 UNL 1 -1.842 -2.366 -5.086 1.00 0.00 C HETATM 23 C23 UNL 1 -1.759 -2.371 -3.555 1.00 0.00 C HETATM 24 C24 UNL 1 -0.529 -3.109 -3.131 1.00 0.00 C HETATM 25 C25 UNL 1 -0.357 -3.176 -1.606 1.00 0.00 C HETATM 26 C26 UNL 1 -0.267 -1.802 -1.053 1.00 0.00 C HETATM 27 O1 UNL 1 -0.046 -0.884 -1.898 1.00 0.00 O HETATM 28 O2 UNL 1 -0.398 -1.438 0.261 1.00 0.00 O HETATM 29 C27 UNL 1 -0.274 -0.035 0.576 1.00 0.00 C HETATM 30 C28 UNL 1 -0.449 0.207 2.035 1.00 0.00 C HETATM 31 O3 UNL 1 -0.330 1.551 2.358 1.00 0.00 O HETATM 32 C29 UNL 1 -0.227 1.792 3.725 1.00 0.00 C HETATM 33 O4 UNL 1 1.085 2.098 4.012 1.00 0.00 O HETATM 34 C30 UNL 1 1.278 3.301 4.685 1.00 0.00 C HETATM 35 O5 UNL 1 1.867 4.189 3.778 1.00 0.00 O HETATM 36 C31 UNL 1 2.651 5.139 4.457 1.00 0.00 C HETATM 37 C32 UNL 1 2.846 6.292 3.540 1.00 0.00 C HETATM 38 O6 UNL 1 3.375 6.026 2.343 1.00 0.00 O HETATM 39 C33 UNL 1 4.482 5.717 1.684 1.00 0.00 C HETATM 40 O7 UNL 1 5.560 5.622 2.229 1.00 0.00 O HETATM 41 C34 UNL 1 4.350 5.464 0.174 1.00 0.00 C HETATM 42 C35 UNL 1 3.621 4.073 0.184 1.00 0.00 C HETATM 43 C36 UNL 1 4.504 3.059 0.884 1.00 0.00 C HETATM 44 C37 UNL 1 3.687 1.839 1.069 1.00 0.00 C HETATM 45 C38 UNL 1 4.410 0.664 1.735 1.00 0.00 C HETATM 46 C39 UNL 1 3.350 -0.366 2.013 1.00 0.00 C HETATM 47 C40 UNL 1 3.791 -1.653 2.625 1.00 0.00 C HETATM 48 C41 UNL 1 2.556 -2.475 2.943 1.00 0.00 C HETATM 49 C42 UNL 1 2.823 -3.842 3.507 1.00 0.00 C HETATM 50 C43 UNL 1 1.443 -4.426 3.837 1.00 0.00 C HETATM 51 C44 UNL 1 1.431 -5.793 4.358 1.00 0.00 C HETATM 52 C45 UNL 1 1.937 -6.844 3.398 1.00 0.00 C HETATM 53 C46 UNL 1 1.836 -8.226 4.002 1.00 0.00 C HETATM 54 C47 UNL 1 2.264 -9.261 2.985 1.00 0.00 C HETATM 55 C48 UNL 1 2.123 -10.664 3.567 1.00 0.00 C HETATM 56 C49 UNL 1 0.690 -10.878 4.027 1.00 0.00 C HETATM 57 C50 UNL 1 -0.321 -10.694 2.912 1.00 0.00 C HETATM 58 C51 UNL 1 -1.708 -10.874 3.489 1.00 0.00 C HETATM 59 C52 UNL 1 -2.814 -10.697 2.513 1.00 0.00 C HETATM 60 C53 UNL 1 -2.846 -11.632 1.355 1.00 0.00 C HETATM 61 C54 UNL 1 -4.058 -11.234 0.493 1.00 0.00 C HETATM 62 C55 UNL 1 -4.196 -12.127 -0.695 1.00 0.00 C HETATM 63 C56 UNL 1 -5.365 -11.721 -1.543 1.00 0.00 C HETATM 64 C57 UNL 1 -6.692 -11.761 -0.828 1.00 0.00 C HETATM 65 C58 UNL 1 -7.766 -11.318 -1.840 1.00 0.00 C HETATM 66 C59 UNL 1 3.365 6.457 -0.267 1.00 0.00 C HETATM 67 O8 UNL 1 2.145 6.252 0.426 1.00 0.00 O HETATM 68 C60 UNL 1 3.090 6.664 -1.742 1.00 0.00 C HETATM 69 C61 UNL 1 1.985 7.674 -1.710 1.00 0.00 C HETATM 70 C62 UNL 1 1.348 8.131 -2.975 1.00 0.00 C HETATM 71 C63 UNL 1 0.239 9.011 -2.502 1.00 0.00 C HETATM 72 C64 UNL 1 -0.725 9.615 -3.440 1.00 0.00 C HETATM 73 C65 UNL 1 -1.691 10.365 -2.450 1.00 0.00 C HETATM 74 C66 UNL 1 -2.839 11.017 -3.052 1.00 0.00 C HETATM 75 C67 UNL 1 -3.675 11.717 -2.059 1.00 0.00 C HETATM 76 C68 UNL 1 -4.455 11.042 -1.015 1.00 0.00 C HETATM 77 C69 UNL 1 -3.792 10.101 -0.086 1.00 0.00 C HETATM 78 C70 UNL 1 -4.646 9.621 1.088 1.00 0.00 C HETATM 79 C71 UNL 1 -4.961 10.769 1.989 1.00 0.00 C HETATM 80 C72 UNL 1 -5.795 10.405 3.214 1.00 0.00 C HETATM 81 C73 UNL 1 -4.355 10.861 3.339 1.00 0.00 C HETATM 82 C74 UNL 1 -3.333 9.858 3.820 1.00 0.00 C HETATM 83 C75 UNL 1 -2.889 10.213 5.199 1.00 0.00 C HETATM 84 C76 UNL 1 -1.860 9.261 5.782 1.00 0.00 C HETATM 85 C77 UNL 1 -1.509 9.775 7.142 1.00 0.00 C HETATM 86 C78 UNL 1 -0.495 8.933 7.889 1.00 0.00 C HETATM 87 C79 UNL 1 -0.196 9.520 9.229 1.00 0.00 C HETATM 88 C80 UNL 1 0.771 8.792 10.086 1.00 0.00 C HETATM 89 C81 UNL 1 0.391 7.395 10.440 1.00 0.00 C HETATM 90 C82 UNL 1 1.358 6.735 11.380 1.00 0.00 C HETATM 91 C83 UNL 1 2.734 6.659 10.791 1.00 0.00 C HETATM 92 C84 UNL 1 3.710 6.028 11.757 1.00 0.00 C HETATM 93 C85 UNL 1 5.104 5.900 11.321 1.00 0.00 C HETATM 94 C86 UNL 1 5.362 5.050 10.097 1.00 0.00 C HETATM 95 C87 UNL 1 6.867 5.084 9.899 1.00 0.00 C HETATM 96 C88 UNL 1 7.371 4.287 8.750 1.00 0.00 C HETATM 97 C89 UNL 1 8.882 4.457 8.727 1.00 0.00 C HETATM 98 C90 UNL 1 9.556 3.710 7.632 1.00 0.00 C HETATM 99 C91 UNL 1 9.156 4.072 6.243 1.00 0.00 C HETATM 100 C92 UNL 1 3.871 4.507 4.950 1.00 0.00 C HETATM 101 O9 UNL 1 4.652 5.452 5.616 1.00 0.00 O HETATM 102 C93 UNL 1 3.526 3.316 5.859 1.00 0.00 C HETATM 103 O10 UNL 1 3.968 3.667 7.127 1.00 0.00 O HETATM 104 C94 UNL 1 2.031 3.116 5.950 1.00 0.00 C HETATM 105 O11 UNL 1 1.530 3.936 6.938 1.00 0.00 O HETATM 106 C95 UNL 1 -0.618 0.582 4.556 1.00 0.00 C HETATM 107 O12 UNL 1 -0.973 1.023 5.824 1.00 0.00 O HETATM 108 C96 UNL 1 -1.865 -0.085 3.993 1.00 0.00 C HETATM 109 O13 UNL 1 -2.961 0.629 4.490 1.00 0.00 O HETATM 110 C97 UNL 1 -1.858 -0.189 2.506 1.00 0.00 C HETATM 111 O14 UNL 1 -2.729 0.761 1.979 1.00 0.00 O HETATM 112 C98 UNL 1 0.886 -3.993 -1.337 1.00 0.00 C HETATM 113 O15 UNL 1 1.077 -4.171 0.039 1.00 0.00 O HETATM 114 C99 UNL 1 2.146 -3.245 -1.788 1.00 0.00 C HETATM 115 CA0 UNL 1 3.329 -4.144 -1.551 1.00 0.00 C HETATM 116 CA1 UNL 1 4.642 -3.440 -1.870 1.00 0.00 C HETATM 117 CA2 UNL 1 4.591 -2.821 -3.251 1.00 0.00 C HETATM 118 CA3 UNL 1 5.879 -2.132 -3.590 1.00 0.00 C HETATM 119 CA4 UNL 1 5.717 -1.327 -4.931 1.00 0.00 C HETATM 120 CA5 UNL 1 4.714 -0.314 -4.645 1.00 0.00 C HETATM 121 CA6 UNL 1 4.293 0.677 -5.757 1.00 0.00 C HETATM 122 CA7 UNL 1 3.281 1.488 -5.038 1.00 0.00 C HETATM 123 CA8 UNL 1 2.501 2.562 -5.682 1.00 0.00 C HETATM 124 CA9 UNL 1 1.637 3.091 -4.525 1.00 0.00 C HETATM 125 CB0 UNL 1 0.673 4.140 -4.809 1.00 0.00 C HETATM 126 CB1 UNL 1 -0.484 4.190 -5.682 1.00 0.00 C HETATM 127 CB2 UNL 1 -0.744 3.797 -4.301 1.00 0.00 C HETATM 128 CB3 UNL 1 -1.128 4.692 -3.182 1.00 0.00 C HETATM 129 CB4 UNL 1 -2.508 4.416 -2.573 1.00 0.00 C HETATM 130 CB5 UNL 1 -2.675 5.351 -1.437 1.00 0.00 C HETATM 131 CB6 UNL 1 -3.871 5.385 -0.613 1.00 0.00 C HETATM 132 CB7 UNL 1 -4.334 4.235 0.162 1.00 0.00 C HETATM 133 CB8 UNL 1 -4.813 3.002 -0.516 1.00 0.00 C HETATM 134 CB9 UNL 1 -5.998 3.246 -1.402 1.00 0.00 C HETATM 135 CC0 UNL 1 -6.519 1.996 -1.997 1.00 0.00 C HETATM 136 CC1 UNL 1 -5.532 1.298 -2.887 1.00 0.00 C HETATM 137 CC2 UNL 1 -6.266 0.052 -3.390 1.00 0.00 C HETATM 138 CC3 UNL 1 -5.452 -0.766 -4.337 1.00 0.00 C HETATM 139 CC4 UNL 1 -6.316 -1.966 -4.706 1.00 0.00 C HETATM 140 CC5 UNL 1 -5.714 -2.899 -5.679 1.00 0.00 C HETATM 141 CC6 UNL 1 -5.415 -2.292 -7.020 1.00 0.00 C HETATM 142 CC7 UNL 1 -4.834 -3.353 -7.958 1.00 0.00 C HETATM 143 CC8 UNL 1 -4.553 -2.775 -9.316 1.00 0.00 C HETATM 144 CC9 UNL 1 -4.007 -3.867 -10.207 1.00 0.00 C HETATM 145 CD0 UNL 1 -3.699 -3.350 -11.606 1.00 0.00 C HETATM 146 H1 UNL 1 -1.468 -5.289 3.170 1.00 0.00 H HETATM 147 H2 UNL 1 -2.888 -6.106 3.906 1.00 0.00 H HETATM 148 H3 UNL 1 -3.054 -4.489 3.074 1.00 0.00 H HETATM 149 H4 UNL 1 -3.322 -5.475 1.067 1.00 0.00 H HETATM 150 H5 UNL 1 -3.472 -7.064 1.847 1.00 0.00 H HETATM 151 H6 UNL 1 -1.103 -7.417 1.901 1.00 0.00 H HETATM 152 H7 UNL 1 -0.740 -5.867 1.123 1.00 0.00 H HETATM 153 H8 UNL 1 -2.350 -8.246 0.058 1.00 0.00 H HETATM 154 H9 UNL 1 -2.200 -6.699 -0.837 1.00 0.00 H HETATM 155 H10 UNL 1 0.292 -7.062 -0.890 1.00 0.00 H HETATM 156 H11 UNL 1 0.062 -8.664 -0.095 1.00 0.00 H HETATM 157 H12 UNL 1 -1.359 -7.833 -2.662 1.00 0.00 H HETATM 158 H13 UNL 1 -1.578 -9.360 -1.724 1.00 0.00 H HETATM 159 H14 UNL 1 0.745 -10.056 -2.202 1.00 0.00 H HETATM 160 H15 UNL 1 -0.174 -9.804 -3.690 1.00 0.00 H HETATM 161 H16 UNL 1 1.788 -7.812 -2.484 1.00 0.00 H HETATM 162 H17 UNL 1 2.163 -8.937 -3.802 1.00 0.00 H HETATM 163 H18 UNL 1 0.230 -6.542 -3.628 1.00 0.00 H HETATM 164 H19 UNL 1 0.080 -7.673 -5.019 1.00 0.00 H HETATM 165 H20 UNL 1 1.477 -5.649 -5.452 1.00 0.00 H HETATM 166 H21 UNL 1 2.606 -6.146 -4.136 1.00 0.00 H HETATM 167 H22 UNL 1 3.483 -6.760 -6.336 1.00 0.00 H HETATM 168 H23 UNL 1 3.239 -8.160 -5.234 1.00 0.00 H HETATM 169 H24 UNL 1 2.505 -8.667 -7.476 1.00 0.00 H HETATM 170 H25 UNL 1 1.141 -8.749 -6.353 1.00 0.00 H HETATM 171 H26 UNL 1 0.366 -7.634 -8.317 1.00 0.00 H HETATM 172 H27 UNL 1 0.545 -6.355 -7.120 1.00 0.00 H HETATM 173 H28 UNL 1 2.348 -7.103 -9.477 1.00 0.00 H HETATM 174 H29 UNL 1 2.858 -5.862 -8.302 1.00 0.00 H HETATM 175 H30 UNL 1 1.602 -5.006 -10.353 1.00 0.00 H HETATM 176 H31 UNL 1 0.203 -5.943 -9.799 1.00 0.00 H HETATM 177 H32 UNL 1 -0.069 -3.659 -9.252 1.00 0.00 H HETATM 178 H33 UNL 1 0.185 -4.504 -7.627 1.00 0.00 H HETATM 179 H34 UNL 1 2.199 -2.979 -9.390 1.00 0.00 H HETATM 180 H35 UNL 1 2.723 -3.969 -8.039 1.00 0.00 H HETATM 181 H36 UNL 1 2.711 -1.570 -7.741 1.00 0.00 H HETATM 182 H37 UNL 1 1.915 -2.421 -6.433 1.00 0.00 H HETATM 183 H38 UNL 1 0.846 -0.174 -7.362 1.00 0.00 H HETATM 184 H39 UNL 1 0.483 -1.118 -8.829 1.00 0.00 H HETATM 185 H40 UNL 1 -1.409 -0.818 -7.339 1.00 0.00 H HETATM 186 H41 UNL 1 -1.114 -2.552 -7.628 1.00 0.00 H HETATM 187 H42 UNL 1 -0.200 -0.928 -5.190 1.00 0.00 H HETATM 188 H43 UNL 1 0.188 -2.622 -5.522 1.00 0.00 H HETATM 189 H44 UNL 1 -2.015 -3.439 -5.349 1.00 0.00 H HETATM 190 H45 UNL 1 -2.766 -1.823 -5.346 1.00 0.00 H HETATM 191 H46 UNL 1 -1.853 -1.343 -3.237 1.00 0.00 H HETATM 192 H47 UNL 1 -2.648 -2.952 -3.216 1.00 0.00 H HETATM 193 H48 UNL 1 -0.627 -4.160 -3.468 1.00 0.00 H HETATM 194 H49 UNL 1 0.367 -2.587 -3.533 1.00 0.00 H HETATM 195 H50 UNL 1 -1.243 -3.664 -1.202 1.00 0.00 H HETATM 196 H51 UNL 1 -1.023 0.470 -0.053 1.00 0.00 H HETATM 197 H52 UNL 1 0.767 0.226 0.301 1.00 0.00 H HETATM 198 H53 UNL 1 0.317 -0.347 2.577 1.00 0.00 H HETATM 199 H54 UNL 1 -0.898 2.643 4.053 1.00 0.00 H HETATM 200 H55 UNL 1 0.242 3.719 4.890 1.00 0.00 H HETATM 201 H56 UNL 1 2.056 5.529 5.344 1.00 0.00 H HETATM 202 H57 UNL 1 1.872 6.844 3.377 1.00 0.00 H HETATM 203 H58 UNL 1 3.501 7.083 4.053 1.00 0.00 H HETATM 204 H59 UNL 1 5.258 5.373 -0.338 1.00 0.00 H HETATM 205 H60 UNL 1 3.393 3.804 -0.839 1.00 0.00 H HETATM 206 H61 UNL 1 2.718 4.258 0.783 1.00 0.00 H HETATM 207 H62 UNL 1 4.788 3.496 1.860 1.00 0.00 H HETATM 208 H63 UNL 1 5.456 2.894 0.336 1.00 0.00 H HETATM 209 H64 UNL 1 2.821 2.074 1.711 1.00 0.00 H HETATM 210 H65 UNL 1 3.285 1.518 0.087 1.00 0.00 H HETATM 211 H66 UNL 1 5.116 0.292 0.965 1.00 0.00 H HETATM 212 H67 UNL 1 4.962 0.997 2.629 1.00 0.00 H HETATM 213 H68 UNL 1 2.858 -0.617 1.051 1.00 0.00 H HETATM 214 H69 UNL 1 2.596 0.084 2.716 1.00 0.00 H HETATM 215 H70 UNL 1 4.452 -2.262 2.003 1.00 0.00 H HETATM 216 H71 UNL 1 4.313 -1.491 3.592 1.00 0.00 H HETATM 217 H72 UNL 1 1.993 -2.581 2.019 1.00 0.00 H HETATM 218 H73 UNL 1 1.891 -1.891 3.651 1.00 0.00 H HETATM 219 H74 UNL 1 3.344 -3.748 4.470 1.00 0.00 H HETATM 220 H75 UNL 1 3.402 -4.484 2.842 1.00 0.00 H HETATM 221 H76 UNL 1 0.777 -4.346 2.932 1.00 0.00 H HETATM 222 H77 UNL 1 0.983 -3.695 4.561 1.00 0.00 H HETATM 223 H78 UNL 1 1.956 -5.894 5.348 1.00 0.00 H HETATM 224 H79 UNL 1 0.374 -6.095 4.593 1.00 0.00 H HETATM 225 H80 UNL 1 1.305 -6.824 2.494 1.00 0.00 H HETATM 226 H81 UNL 1 2.998 -6.641 3.220 1.00 0.00 H HETATM 227 H82 UNL 1 0.786 -8.460 4.281 1.00 0.00 H HETATM 228 H83 UNL 1 2.466 -8.353 4.902 1.00 0.00 H HETATM 229 H84 UNL 1 3.371 -9.126 2.839 1.00 0.00 H HETATM 230 H85 UNL 1 1.746 -9.194 2.031 1.00 0.00 H HETATM 231 H86 UNL 1 2.320 -11.400 2.766 1.00 0.00 H HETATM 232 H87 UNL 1 2.802 -10.869 4.396 1.00 0.00 H HETATM 233 H88 UNL 1 0.440 -10.347 4.942 1.00 0.00 H HETATM 234 H89 UNL 1 0.643 -11.980 4.287 1.00 0.00 H HETATM 235 H90 UNL 1 -0.271 -9.684 2.473 1.00 0.00 H HETATM 236 H91 UNL 1 -0.163 -11.458 2.151 1.00 0.00 H HETATM 237 H92 UNL 1 -1.852 -11.837 4.011 1.00 0.00 H HETATM 238 H93 UNL 1 -1.823 -10.050 4.253 1.00 0.00 H HETATM 239 H94 UNL 1 -2.926 -9.631 2.169 1.00 0.00 H HETATM 240 H95 UNL 1 -3.776 -10.872 3.081 1.00 0.00 H HETATM 241 H96 UNL 1 -3.032 -12.686 1.641 1.00 0.00 H HETATM 242 H97 UNL 1 -1.920 -11.613 0.754 1.00 0.00 H HETATM 243 H98 UNL 1 -3.811 -10.207 0.122 1.00 0.00 H HETATM 244 H99 UNL 1 -4.981 -11.275 1.087 1.00 0.00 H HETATM 245 HA0 UNL 1 -3.293 -12.077 -1.352 1.00 0.00 H HETATM 246 HA1 UNL 1 -4.388 -13.187 -0.394 1.00 0.00 H HETATM 247 HA2 UNL 1 -5.481 -12.407 -2.432 1.00 0.00 H HETATM 248 HA3 UNL 1 -5.200 -10.716 -2.024 1.00 0.00 H HETATM 249 HA4 UNL 1 -6.934 -12.801 -0.544 1.00 0.00 H HETATM 250 HA5 UNL 1 -6.756 -11.067 0.030 1.00 0.00 H HETATM 251 HA6 UNL 1 -8.635 -12.016 -1.821 1.00 0.00 H HETATM 252 HA7 UNL 1 -8.165 -10.314 -1.603 1.00 0.00 H HETATM 253 HA8 UNL 1 -7.351 -11.379 -2.882 1.00 0.00 H HETATM 254 HA9 UNL 1 3.723 7.469 0.097 1.00 0.00 H HETATM 255 HB0 UNL 1 1.886 7.072 0.915 1.00 0.00 H HETATM 256 HB1 UNL 1 3.991 7.147 -2.169 1.00 0.00 H HETATM 257 HB2 UNL 1 2.886 5.749 -2.301 1.00 0.00 H HETATM 258 HB3 UNL 1 1.207 7.397 -0.937 1.00 0.00 H HETATM 259 HB4 UNL 1 2.450 8.605 -1.254 1.00 0.00 H HETATM 260 HB5 UNL 1 2.101 8.805 -3.480 1.00 0.00 H HETATM 261 HB6 UNL 1 1.057 7.375 -3.694 1.00 0.00 H HETATM 262 HB7 UNL 1 0.656 9.872 -1.884 1.00 0.00 H HETATM 263 HB8 UNL 1 -0.389 8.465 -1.716 1.00 0.00 H HETATM 264 HB9 UNL 1 -1.371 8.937 -3.993 1.00 0.00 H HETATM 265 HC0 UNL 1 -0.268 10.424 -4.020 1.00 0.00 H HETATM 266 HC1 UNL 1 -1.902 9.686 -1.645 1.00 0.00 H HETATM 267 HC2 UNL 1 -1.023 11.188 -2.018 1.00 0.00 H HETATM 268 HC3 UNL 1 -2.457 11.793 -3.798 1.00 0.00 H HETATM 269 HC4 UNL 1 -3.463 10.351 -3.714 1.00 0.00 H HETATM 270 HC5 UNL 1 -3.043 12.515 -1.509 1.00 0.00 H HETATM 271 HC6 UNL 1 -4.423 12.388 -2.632 1.00 0.00 H HETATM 272 HC7 UNL 1 -5.119 11.783 -0.471 1.00 0.00 H HETATM 273 HC8 UNL 1 -5.277 10.421 -1.558 1.00 0.00 H HETATM 274 HC9 UNL 1 -2.849 10.495 0.277 1.00 0.00 H HETATM 275 HD0 UNL 1 -3.573 9.172 -0.700 1.00 0.00 H HETATM 276 HD1 UNL 1 -5.605 9.277 0.633 1.00 0.00 H HETATM 277 HD2 UNL 1 -4.210 8.760 1.583 1.00 0.00 H HETATM 278 HD3 UNL 1 -5.190 11.722 1.477 1.00 0.00 H HETATM 279 HD4 UNL 1 -6.596 11.119 3.475 1.00 0.00 H HETATM 280 HD5 UNL 1 -5.975 9.354 3.465 1.00 0.00 H HETATM 281 HD6 UNL 1 -4.241 11.872 3.760 1.00 0.00 H HETATM 282 HD7 UNL 1 -3.854 8.862 3.874 1.00 0.00 H HETATM 283 HD8 UNL 1 -2.526 9.726 3.097 1.00 0.00 H HETATM 284 HD9 UNL 1 -2.517 11.246 5.272 1.00 0.00 H HETATM 285 HE0 UNL 1 -3.785 10.116 5.869 1.00 0.00 H HETATM 286 HE1 UNL 1 -1.010 9.059 5.135 1.00 0.00 H HETATM 287 HE2 UNL 1 -2.393 8.278 5.934 1.00 0.00 H HETATM 288 HE3 UNL 1 -1.046 10.787 7.007 1.00 0.00 H HETATM 289 HE4 UNL 1 -2.411 9.807 7.782 1.00 0.00 H HETATM 290 HE5 UNL 1 -0.971 7.939 8.055 1.00 0.00 H HETATM 291 HE6 UNL 1 0.415 8.726 7.295 1.00 0.00 H HETATM 292 HE7 UNL 1 0.118 10.586 9.044 1.00 0.00 H HETATM 293 HE8 UNL 1 -1.142 9.641 9.837 1.00 0.00 H HETATM 294 HE9 UNL 1 0.896 9.414 11.022 1.00 0.00 H HETATM 295 HF0 UNL 1 1.770 8.860 9.593 1.00 0.00 H HETATM 296 HF1 UNL 1 0.286 6.816 9.480 1.00 0.00 H HETATM 297 HF2 UNL 1 -0.616 7.364 10.910 1.00 0.00 H HETATM 298 HF3 UNL 1 0.978 5.760 11.761 1.00 0.00 H HETATM 299 HF4 UNL 1 1.400 7.383 12.310 1.00 0.00 H HETATM 300 HF5 UNL 1 3.097 7.673 10.590 1.00 0.00 H HETATM 301 HF6 UNL 1 2.726 6.060 9.874 1.00 0.00 H HETATM 302 HF7 UNL 1 3.701 6.696 12.669 1.00 0.00 H HETATM 303 HF8 UNL 1 3.344 5.003 12.057 1.00 0.00 H HETATM 304 HF9 UNL 1 5.650 6.873 11.231 1.00 0.00 H HETATM 305 HG0 UNL 1 5.666 5.365 12.151 1.00 0.00 H HETATM 306 HG1 UNL 1 4.785 5.334 9.222 1.00 0.00 H HETATM 307 HG2 UNL 1 5.078 3.992 10.351 1.00 0.00 H HETATM 308 HG3 UNL 1 7.228 6.131 9.869 1.00 0.00 H HETATM 309 HG4 UNL 1 7.296 4.642 10.834 1.00 0.00 H HETATM 310 HG5 UNL 1 6.914 4.476 7.785 1.00 0.00 H HETATM 311 HG6 UNL 1 7.218 3.185 8.958 1.00 0.00 H HETATM 312 HG7 UNL 1 9.239 4.007 9.699 1.00 0.00 H HETATM 313 HG8 UNL 1 9.187 5.522 8.780 1.00 0.00 H HETATM 314 HG9 UNL 1 9.504 2.606 7.750 1.00 0.00 H HETATM 315 HH0 UNL 1 10.658 3.945 7.722 1.00 0.00 H HETATM 316 HH1 UNL 1 10.004 3.750 5.570 1.00 0.00 H HETATM 317 HH2 UNL 1 8.286 3.474 5.876 1.00 0.00 H HETATM 318 HH3 UNL 1 9.052 5.153 6.078 1.00 0.00 H HETATM 319 HH4 UNL 1 4.502 4.073 4.154 1.00 0.00 H HETATM 320 HH5 UNL 1 5.181 4.967 6.275 1.00 0.00 H HETATM 321 HH6 UNL 1 4.043 2.396 5.546 1.00 0.00 H HETATM 322 HH7 UNL 1 4.800 3.169 7.309 1.00 0.00 H HETATM 323 HH8 UNL 1 1.896 2.068 6.334 1.00 0.00 H HETATM 324 HH9 UNL 1 2.186 4.437 7.448 1.00 0.00 H HETATM 325 HI0 UNL 1 0.175 -0.177 4.572 1.00 0.00 H HETATM 326 HI1 UNL 1 -0.592 1.879 6.074 1.00 0.00 H HETATM 327 HI2 UNL 1 -1.915 -1.090 4.472 1.00 0.00 H HETATM 328 HI3 UNL 1 -2.980 0.463 5.467 1.00 0.00 H HETATM 329 HI4 UNL 1 -2.121 -1.215 2.131 1.00 0.00 H HETATM 330 HI5 UNL 1 -3.443 0.892 2.654 1.00 0.00 H HETATM 331 HI6 UNL 1 0.840 -4.938 -1.838 1.00 0.00 H HETATM 332 HI7 UNL 1 0.293 -3.772 0.494 1.00 0.00 H HETATM 333 HI8 UNL 1 2.231 -2.244 -1.386 1.00 0.00 H HETATM 334 HI9 UNL 1 2.092 -3.148 -2.915 1.00 0.00 H HETATM 335 HJ0 UNL 1 3.280 -5.044 -2.172 1.00 0.00 H HETATM 336 HJ1 UNL 1 3.384 -4.448 -0.488 1.00 0.00 H HETATM 337 HJ2 UNL 1 4.934 -2.700 -1.127 1.00 0.00 H HETATM 338 HJ3 UNL 1 5.414 -4.232 -1.896 1.00 0.00 H HETATM 339 HJ4 UNL 1 4.491 -3.650 -4.023 1.00 0.00 H HETATM 340 HJ5 UNL 1 3.717 -2.202 -3.386 1.00 0.00 H HETATM 341 HJ6 UNL 1 6.129 -1.428 -2.770 1.00 0.00 H HETATM 342 HJ7 UNL 1 6.733 -2.808 -3.721 1.00 0.00 H HETATM 343 HJ8 UNL 1 5.354 -2.062 -5.648 1.00 0.00 H HETATM 344 HJ9 UNL 1 6.685 -0.887 -5.188 1.00 0.00 H HETATM 345 HK0 UNL 1 3.723 -0.763 -4.352 1.00 0.00 H HETATM 346 HK1 UNL 1 4.971 0.314 -3.731 1.00 0.00 H HETATM 347 HK2 UNL 1 3.957 0.109 -6.618 1.00 0.00 H HETATM 348 HK3 UNL 1 5.223 1.284 -5.948 1.00 0.00 H HETATM 349 HK4 UNL 1 2.568 0.731 -4.561 1.00 0.00 H HETATM 350 HK5 UNL 1 3.831 1.914 -4.125 1.00 0.00 H HETATM 351 HK6 UNL 1 3.153 3.395 -6.001 1.00 0.00 H HETATM 352 HK7 UNL 1 1.868 2.154 -6.468 1.00 0.00 H HETATM 353 HK8 UNL 1 2.329 3.344 -3.654 1.00 0.00 H HETATM 354 HK9 UNL 1 1.118 2.170 -4.139 1.00 0.00 H HETATM 355 HL0 UNL 1 1.072 5.174 -4.523 1.00 0.00 H HETATM 356 HL1 UNL 1 -0.638 3.455 -6.522 1.00 0.00 H HETATM 357 HL2 UNL 1 -0.895 5.188 -5.981 1.00 0.00 H HETATM 358 HL3 UNL 1 -0.892 2.710 -4.034 1.00 0.00 H HETATM 359 HL4 UNL 1 -1.070 5.736 -3.524 1.00 0.00 H HETATM 360 HL5 UNL 1 -0.396 4.508 -2.344 1.00 0.00 H HETATM 361 HL6 UNL 1 -2.523 3.350 -2.341 1.00 0.00 H HETATM 362 HL7 UNL 1 -3.242 4.628 -3.360 1.00 0.00 H HETATM 363 HL8 UNL 1 -1.793 5.181 -0.735 1.00 0.00 H HETATM 364 HL9 UNL 1 -2.496 6.423 -1.803 1.00 0.00 H HETATM 365 HM0 UNL 1 -3.707 6.246 0.141 1.00 0.00 H HETATM 366 HM1 UNL 1 -4.774 5.802 -1.174 1.00 0.00 H HETATM 367 HM2 UNL 1 -5.139 4.559 0.908 1.00 0.00 H HETATM 368 HM3 UNL 1 -3.488 3.971 0.887 1.00 0.00 H HETATM 369 HM4 UNL 1 -4.081 2.383 -1.015 1.00 0.00 H HETATM 370 HM5 UNL 1 -5.223 2.320 0.313 1.00 0.00 H HETATM 371 HM6 UNL 1 -5.722 3.921 -2.269 1.00 0.00 H HETATM 372 HM7 UNL 1 -6.840 3.707 -0.820 1.00 0.00 H HETATM 373 HM8 UNL 1 -7.426 2.281 -2.627 1.00 0.00 H HETATM 374 HM9 UNL 1 -6.875 1.262 -1.205 1.00 0.00 H HETATM 375 HN0 UNL 1 -4.608 1.034 -2.370 1.00 0.00 H HETATM 376 HN1 UNL 1 -5.262 1.954 -3.739 1.00 0.00 H HETATM 377 HN2 UNL 1 -6.526 -0.529 -2.466 1.00 0.00 H HETATM 378 HN3 UNL 1 -7.201 0.424 -3.849 1.00 0.00 H HETATM 379 HN4 UNL 1 -5.250 -0.167 -5.245 1.00 0.00 H HETATM 380 HN5 UNL 1 -4.501 -1.118 -3.890 1.00 0.00 H HETATM 381 HN6 UNL 1 -6.569 -2.502 -3.771 1.00 0.00 H HETATM 382 HN7 UNL 1 -7.278 -1.576 -5.116 1.00 0.00 H HETATM 383 HN8 UNL 1 -6.371 -3.785 -5.795 1.00 0.00 H HETATM 384 HN9 UNL 1 -4.740 -3.287 -5.254 1.00 0.00 H HETATM 385 HO0 UNL 1 -6.392 -1.996 -7.503 1.00 0.00 H HETATM 386 HO1 UNL 1 -4.714 -1.459 -6.997 1.00 0.00 H HETATM 387 HO2 UNL 1 -3.941 -3.844 -7.526 1.00 0.00 H HETATM 388 HO3 UNL 1 -5.608 -4.132 -8.084 1.00 0.00 H HETATM 389 HO4 UNL 1 -5.545 -2.478 -9.762 1.00 0.00 H HETATM 390 HO5 UNL 1 -3.849 -1.923 -9.297 1.00 0.00 H HETATM 391 HO6 UNL 1 -4.765 -4.671 -10.336 1.00 0.00 H HETATM 392 HO7 UNL 1 -3.080 -4.277 -9.792 1.00 0.00 H HETATM 393 HO8 UNL 1 -2.778 -2.758 -11.637 1.00 0.00 H HETATM 394 HO9 UNL 1 -3.601 -4.192 -12.315 1.00 0.00 H HETATM 395 HP0 UNL 1 -4.528 -2.674 -11.944 1.00 0.00 H CONECT 1 2 146 147 148 CONECT 2 3 149 150 CONECT 3 4 151 152 CONECT 4 5 153 154 CONECT 5 6 155 156 CONECT 6 7 157 158 CONECT 7 8 159 160 CONECT 8 9 161 162 CONECT 9 10 163 164 CONECT 10 11 165 166 CONECT 11 12 167 168 CONECT 12 13 169 170 CONECT 13 14 171 172 CONECT 14 15 173 174 CONECT 15 16 175 176 CONECT 16 17 177 178 CONECT 17 18 179 180 CONECT 18 19 181 182 CONECT 19 20 183 184 CONECT 20 21 185 186 CONECT 21 22 187 188 CONECT 22 23 189 190 CONECT 23 24 191 192 CONECT 24 25 193 194 CONECT 25 26 112 195 CONECT 26 27 27 28 CONECT 28 29 CONECT 29 30 196 197 CONECT 30 31 110 198 CONECT 31 32 CONECT 32 33 106 199 CONECT 33 34 CONECT 34 35 104 200 CONECT 35 36 CONECT 36 37 100 201 CONECT 37 38 202 203 CONECT 38 39 CONECT 39 40 40 41 CONECT 41 42 66 204 CONECT 42 43 205 206 CONECT 43 44 207 208 CONECT 44 45 209 210 CONECT 45 46 211 212 CONECT 46 47 213 214 CONECT 47 48 215 216 CONECT 48 49 217 218 CONECT 49 50 219 220 CONECT 50 51 221 222 CONECT 51 52 223 224 CONECT 52 53 225 226 CONECT 53 54 227 228 CONECT 54 55 229 230 CONECT 55 56 231 232 CONECT 56 57 233 234 CONECT 57 58 235 236 CONECT 58 59 237 238 CONECT 59 60 239 240 CONECT 60 61 241 242 CONECT 61 62 243 244 CONECT 62 63 245 246 CONECT 63 64 247 248 CONECT 64 65 249 250 CONECT 65 251 252 253 CONECT 66 67 68 254 CONECT 67 255 CONECT 68 69 256 257 CONECT 69 70 258 259 CONECT 70 71 260 261 CONECT 71 72 262 263 CONECT 72 73 264 265 CONECT 73 74 266 267 CONECT 74 75 268 269 CONECT 75 76 270 271 CONECT 76 77 272 273 CONECT 77 78 274 275 CONECT 78 79 276 277 CONECT 79 80 81 278 CONECT 80 81 279 280 CONECT 81 82 281 CONECT 82 83 282 283 CONECT 83 84 284 285 CONECT 84 85 286 287 CONECT 85 86 288 289 CONECT 86 87 290 291 CONECT 87 88 292 293 CONECT 88 89 294 295 CONECT 89 90 296 297 CONECT 90 91 298 299 CONECT 91 92 300 301 CONECT 92 93 302 303 CONECT 93 94 304 305 CONECT 94 95 306 307 CONECT 95 96 308 309 CONECT 96 97 310 311 CONECT 97 98 312 313 CONECT 98 99 314 315 CONECT 99 316 317 318 CONECT 100 101 102 319 CONECT 101 320 CONECT 102 103 104 321 CONECT 103 322 CONECT 104 105 323 CONECT 105 324 CONECT 106 107 108 325 CONECT 107 326 CONECT 108 109 110 327 CONECT 109 328 CONECT 110 111 329 CONECT 111 330 CONECT 112 113 114 331 CONECT 113 332 CONECT 114 115 333 334 CONECT 115 116 335 336 CONECT 116 117 337 338 CONECT 117 118 339 340 CONECT 118 119 341 342 CONECT 119 120 343 344 CONECT 120 121 345 346 CONECT 121 122 347 348 CONECT 122 123 349 350 CONECT 123 124 351 352 CONECT 124 125 353 354 CONECT 125 126 127 355 CONECT 126 127 356 357 CONECT 127 128 358 CONECT 128 129 359 360 CONECT 129 130 361 362 CONECT 130 131 363 364 CONECT 131 132 365 366 CONECT 132 133 367 368 CONECT 133 134 369 370 CONECT 134 135 371 372 CONECT 135 136 373 374 CONECT 136 137 375 376 CONECT 137 138 377 378 CONECT 138 139 379 380 CONECT 139 140 381 382 CONECT 140 141 383 384 CONECT 141 142 385 386 CONECT 142 143 387 388 CONECT 143 144 389 390 CONECT 144 145 391 392 CONECT 145 393 394 395 END SMILES for HMDB0250450 (Cord Factors)CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0250450 (Cord Factors)InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-55-59-63-71-79-87-95-103-115(117(131)105-97-89-81-73-65-69-77-85-93-101-113-107-111(113)99-91-83-75-67-61-57-53-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(104-96-88-80-72-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-74-66-70-78-86-94-102-114-108-112(114)100-92-84-76-68-62-58-54-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3 3D Structure for HMDB0250450 (Cord Factors) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C130H250O15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2053.415 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2051.87997735 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [3,4,5-trihydroxy-6-({3,4,5-trihydroxy-6-[({2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyl}oxy)methyl]oxan-2-yl}oxy)oxan-2-yl]methyl 2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [3,4,5-trihydroxy-6-({3,4,5-trihydroxy-6-[({2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyl}oxy)methyl]oxan-2-yl}oxy)oxan-2-yl]methyl 2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-55-59-63-71-79-87-95-103-115(117(131)105-97-89-81-73-65-69-77-85-93-101-113-107-111(113)99-91-83-75-67-61-57-53-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(104-96-88-80-72-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-74-66-70-78-86-94-102-114-108-112(114)100-92-84-76-68-62-58-54-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DNTVYCRMHZDZGU-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Saccharolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Saccharolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 155886308 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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