Showing metabocard for Civetic acid (HMDB0304754)
Jump To Section:
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 12:10:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 12:10:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304754 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Civetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Civetic acid, also known as civetate, belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on Civetic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304754 (Civetic acid)TG(12:0/18:0/22:5(7Z,10Z,13Z,16Z,19Z))
Mrv1652312191801532D
62 61 0 0 1 0 999 V2000
24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2913 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8630 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1489 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4347 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7206 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0065 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2923 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5782 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2614 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4363 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7222 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0081 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1831 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4689 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7548 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9297 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2156 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5015 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6765 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9623 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2482 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7090 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
4 8 1 0 0 0 0
5 3 1 0 0 0 0
8 9 2 0 0 0 0
8 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
21 6 1 0 0 0 0
21 22 2 0 0 0 0
21 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
40 5 1 0 0 0 0
40 41 2 0 0 0 0
40 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 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
M END
3D MOL for HMDB0304754 (Civetic acid)HMDB0304754
RDKit 3D
Civetic acid
157156 0 0 0 0 0 0 0 0999 V2000
-2.5524 -1.2882 -6.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 -2.1293 -5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -2.3802 -3.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -3.5627 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1014 -4.8522 -4.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 -5.7013 -3.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -6.9134 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 -7.5792 -3.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5696 -8.0953 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 -7.9925 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 -7.3262 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -6.4117 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 -6.6342 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9809 -7.7045 2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -7.5027 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 -6.4422 3.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -5.0792 3.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 -4.4080 5.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 -3.0442 4.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 -2.0923 3.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 -0.7247 4.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 0.2156 3.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -0.1639 2.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 1.6008 3.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 2.4524 2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 3.9109 2.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2212 4.6865 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 4.2142 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 4.1618 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 4.5677 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 3.6093 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 3.5951 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 3.0217 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0856 3.3703 -3.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 3.1062 -4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 3.6354 -4.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 3.3143 -6.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 3.8375 -7.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 5.2817 -7.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 6.1793 -6.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 5.8392 -7.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 4.4482 3.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 5.2256 4.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 5.4549 4.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 5.7669 5.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 5.2056 5.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 5.3842 4.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 4.8236 4.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 4.9670 3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 4.5348 2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 3.1242 3.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5900 2.6682 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6184 2.6845 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 1.7251 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8069 0.3278 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 -0.6315 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4603 -0.2614 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 -1.1669 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -1.1536 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -2.0936 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 -2.1095 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 -1.8466 -6.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 -1.1221 -7.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.3174 -5.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -1.4689 -5.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -2.9714 -5.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -1.4970 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 -3.6198 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 -4.5985 -5.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 -5.2781 -4.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 -5.2769 -3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -7.5082 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 -6.9996 -3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 -8.4943 -3.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5037 -8.6654 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2079 -8.5007 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 -8.0044 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 -6.5501 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -5.6249 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 -5.9631 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 -8.5622 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6696 -8.2987 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 -8.4581 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -6.4992 4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 -4.8664 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 -4.5040 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 -4.3117 5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -5.0841 5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 -3.1923 4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -2.6020 5.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -2.4345 2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 -1.9636 4.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -0.8834 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 -0.4032 5.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 2.2278 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 2.1405 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 4.1593 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 5.7360 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 4.4376 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 4.4108 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2742 2.6796 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 3.2108 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 4.7094 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8806 1.8351 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1408 2.9811 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1514 3.0528 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3057 4.5358 -3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 3.2042 -6.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 1.9270 -4.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 3.0238 -4.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 4.6537 -4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8834 3.6747 -5.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8103 2.1890 -6.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 3.4454 -7.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 3.3617 -8.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 5.3622 -8.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 5.7069 -7.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 7.2336 -7.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 6.3602 -5.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 5.7073 -6.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 4.9176 -7.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3481 6.6369 -7.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 5.6716 6.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 6.8874 5.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8728 4.1297 5.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 5.8028 6.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 6.4598 4.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 4.8864 3.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 5.4937 5.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 3.8080 4.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 4.4327 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 6.0568 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1230 4.7806 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6634 5.1977 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 3.0839 4.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4787 2.4038 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8713 1.6754 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3586 3.3809 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5868 2.3016 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4291 3.6562 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5471 2.0738 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6702 1.8012 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7466 -0.0763 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0032 0.1694 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0042 -1.6907 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4861 -0.4157 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1385 0.7457 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6710 -0.2330 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -0.7003 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -2.1932 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 -1.4744 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -0.1123 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 -3.0967 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 -1.7888 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -2.1382 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 -1.2180 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -3.0487 -2.1934 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 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
26 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
1 62 1 0
1 63 1 0
1 64 1 0
2 65 1 0
2 66 1 0
3 67 1 0
4 68 1 0
5 69 1 0
5 70 1 0
6 71 1 0
7 72 1 0
8 73 1 0
8 74 1 0
9 75 1 0
10 76 1 0
11 77 1 0
11 78 1 0
12 79 1 0
13 80 1 0
14 81 1 0
14 82 1 0
15 83 1 0
16 84 1 0
17 85 1 0
17 86 1 0
18 87 1 0
18 88 1 0
19 89 1 0
19 90 1 0
20 91 1 0
20 92 1 0
21 93 1 0
21 94 1 0
25 95 1 0
25 96 1 0
26 97 1 1
27 98 1 0
27 99 1 0
31100 1 0
31101 1 0
32102 1 0
32103 1 0
33104 1 0
33105 1 0
34106 1 0
34107 1 0
35108 1 0
35109 1 0
36110 1 0
36111 1 0
37112 1 0
37113 1 0
38114 1 0
38115 1 0
39116 1 0
39117 1 0
40118 1 0
40119 1 0
41120 1 0
41121 1 0
41122 1 0
45123 1 0
45124 1 0
46125 1 0
46126 1 0
47127 1 0
47128 1 0
48129 1 0
48130 1 0
49131 1 0
49132 1 0
50133 1 0
50134 1 0
51135 1 0
51136 1 0
52137 1 0
52138 1 0
53139 1 0
53140 1 0
54141 1 0
54142 1 0
55143 1 0
55144 1 0
56145 1 0
56146 1 0
57147 1 0
57148 1 0
58149 1 0
58150 1 0
59151 1 0
59152 1 0
60153 1 0
60154 1 0
61155 1 0
61156 1 0
61157 1 0
M END
3D SDF for HMDB0304754 (Civetic acid)TG(12:0/18:0/22:5(7Z,10Z,13Z,16Z,19Z))
Mrv1652312191801532D
62 61 0 0 1 0 999 V2000
24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2913 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8630 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1489 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4347 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7206 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0065 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2923 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5782 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2614 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4363 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7222 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0081 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1831 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4689 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7548 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9297 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2156 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5015 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6765 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9623 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2482 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7090 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
4 8 1 0 0 0 0
5 3 1 0 0 0 0
8 9 2 0 0 0 0
8 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
21 6 1 0 0 0 0
21 22 2 0 0 0 0
21 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
40 5 1 0 0 0 0
40 41 2 0 0 0 0
40 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 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304754
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,27-28,31,33,52H,4-6,8-9,11-15,17-18,20-22,24,26,29-30,32,34-51H2,1-3H3/b10-7-,19-16-,25-23-,28-27-,33-31-/t52-/m0/s1
> <INCHI_KEY>
ZZEBATNCADRNOB-KZIIIBBYSA-N
> <FORMULA>
C55H96O6
> <MOLECULAR_WEIGHT>
853.367
> <EXACT_MASS>
852.720690811
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
110.99557975300729
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-(dodecanoyloxy)-2-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
> <ALOGPS_LOGP>
10.71
> <JCHEM_LOGP>
18.892814061000003
> <ALOGPS_LOGS>
-8.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867990076221
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
265.2773
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.64e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(dodecanoyloxy)-2-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304754 (Civetic acid)HMDB0304754
RDKit 3D
Civetic acid
157156 0 0 0 0 0 0 0 0999 V2000
-2.5524 -1.2882 -6.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 -2.1293 -5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -2.3802 -3.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -3.5627 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1014 -4.8522 -4.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 -5.7013 -3.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -6.9134 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 -7.5792 -3.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5696 -8.0953 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 -7.9925 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 -7.3262 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -6.4117 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 -6.6342 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9809 -7.7045 2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -7.5027 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 -6.4422 3.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -5.0792 3.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 -4.4080 5.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 -3.0442 4.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 -2.0923 3.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 -0.7247 4.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 0.2156 3.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -0.1639 2.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 1.6008 3.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 2.4524 2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 3.9109 2.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2212 4.6865 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 4.2142 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 4.1618 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 4.5677 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 3.6093 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 3.5951 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 3.0217 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0856 3.3703 -3.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 3.1062 -4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 3.6354 -4.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 3.3143 -6.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 3.8375 -7.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 5.2817 -7.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 6.1793 -6.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 5.8392 -7.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 4.4482 3.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 5.2256 4.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 5.4549 4.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 5.7669 5.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 5.2056 5.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 5.3842 4.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 4.8236 4.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 4.9670 3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 4.5348 2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 3.1242 3.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5900 2.6682 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6184 2.6845 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 1.7251 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8069 0.3278 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 -0.6315 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4603 -0.2614 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 -1.1669 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -1.1536 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -2.0936 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 -2.1095 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 -1.8466 -6.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 -1.1221 -7.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.3174 -5.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -1.4689 -5.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 -2.9714 -5.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -1.4970 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 -3.6198 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 -4.5985 -5.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 -5.2781 -4.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 -5.2769 -3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -7.5082 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 -6.9996 -3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 -8.4943 -3.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5037 -8.6654 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2079 -8.5007 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 -8.0044 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 -6.5501 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -5.6249 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 -5.9631 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 -8.5622 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6696 -8.2987 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 -8.4581 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -6.4992 4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 -4.8664 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 -4.5040 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 -4.3117 5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -5.0841 5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 -3.1923 4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -2.6020 5.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -2.4345 2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 -1.9636 4.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -0.8834 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 -0.4032 5.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 2.2278 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 2.1405 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 4.1593 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 5.7360 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 4.4376 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 4.4108 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2742 2.6796 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 3.2108 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 4.7094 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8806 1.8351 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1408 2.9811 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1514 3.0528 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3057 4.5358 -3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 3.2042 -6.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 1.9270 -4.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 3.0238 -4.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 4.6537 -4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8834 3.6747 -5.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8103 2.1890 -6.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 3.4454 -7.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 3.3617 -8.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 5.3622 -8.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 5.7069 -7.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 7.2336 -7.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 6.3602 -5.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 5.7073 -6.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 4.9176 -7.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3481 6.6369 -7.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 5.6716 6.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 6.8874 5.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8728 4.1297 5.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 5.8028 6.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 6.4598 4.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 4.8864 3.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 5.4937 5.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 3.8080 4.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 4.4327 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 6.0568 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1230 4.7806 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6634 5.1977 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 3.0839 4.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4787 2.4038 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8713 1.6754 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3586 3.3809 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5868 2.3016 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4291 3.6562 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5471 2.0738 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6702 1.8012 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7466 -0.0763 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0032 0.1694 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0042 -1.6907 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4861 -0.4157 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1385 0.7457 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6710 -0.2330 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -0.7003 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -2.1932 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 -1.4744 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -0.1123 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 -3.0967 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 -1.7888 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -2.1382 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 -1.2180 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -3.0487 -2.1934 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 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
26 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
1 62 1 0
1 63 1 0
1 64 1 0
2 65 1 0
2 66 1 0
3 67 1 0
4 68 1 0
5 69 1 0
5 70 1 0
6 71 1 0
7 72 1 0
8 73 1 0
8 74 1 0
9 75 1 0
10 76 1 0
11 77 1 0
11 78 1 0
12 79 1 0
13 80 1 0
14 81 1 0
14 82 1 0
15 83 1 0
16 84 1 0
17 85 1 0
17 86 1 0
18 87 1 0
18 88 1 0
19 89 1 0
19 90 1 0
20 91 1 0
20 92 1 0
21 93 1 0
21 94 1 0
25 95 1 0
25 96 1 0
26 97 1 1
27 98 1 0
27 99 1 0
31100 1 0
31101 1 0
32102 1 0
32103 1 0
33104 1 0
33105 1 0
34106 1 0
34107 1 0
35108 1 0
35109 1 0
36110 1 0
36111 1 0
37112 1 0
37113 1 0
38114 1 0
38115 1 0
39116 1 0
39117 1 0
40118 1 0
40119 1 0
41120 1 0
41121 1 0
41122 1 0
45123 1 0
45124 1 0
46125 1 0
46126 1 0
47127 1 0
47128 1 0
48129 1 0
48130 1 0
49131 1 0
49132 1 0
50133 1 0
50134 1 0
51135 1 0
51136 1 0
52137 1 0
52138 1 0
53139 1 0
53140 1 0
54141 1 0
54142 1 0
55143 1 0
55144 1 0
56145 1 0
56146 1 0
57147 1 0
57148 1 0
58149 1 0
58150 1 0
59151 1 0
59152 1 0
60153 1 0
60154 1 0
61155 1 0
61156 1 0
61157 1 0
M END
PDB for HMDB0304754 (Civetic acid)HEADER PROTEIN 19-DEC-18 NONE TITLE NULL COMPND MOLECULE: TG(12:0/18:0/22:5(7Z,10Z,13Z,16Z,19Z)) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-DEC-18 0 HETATM 1 C UNK 0 45.069 -12.096 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 43.275 -13.132 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 41.481 -12.097 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 45.069 -10.025 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 39.686 -13.132 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 41.875 -15.204 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 44.685 -15.230 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 43.736 -9.255 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 43.736 -7.815 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 42.403 -10.026 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 41.070 -9.255 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 39.736 -10.026 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 38.403 -9.255 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 37.070 -10.026 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 35.737 -9.255 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 34.404 -10.026 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 33.071 -9.255 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 31.738 -10.026 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 30.405 -9.255 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.072 -10.026 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 40.541 -15.974 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 40.541 -17.414 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 39.208 -15.203 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 37.875 -15.974 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 36.542 -15.203 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 35.209 -15.974 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 33.876 -15.203 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 32.543 -15.974 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 31.210 -15.203 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 29.877 -15.974 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 28.544 -15.203 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 27.211 -15.974 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 25.878 -15.203 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 24.545 -15.974 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 23.211 -15.203 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.878 -15.974 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 20.545 -15.203 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 19.212 -15.974 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.879 -15.203 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 38.353 -12.362 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 38.353 -10.922 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 37.020 -13.133 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 35.687 -12.362 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 34.354 -13.133 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 33.021 -12.362 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 31.688 -13.133 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 30.355 -12.362 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 28.815 -12.362 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.481 -13.133 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 26.148 -12.362 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 24.608 -12.362 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 23.275 -13.133 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 21.942 -12.362 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 20.402 -12.362 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 19.069 -13.133 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.736 -12.362 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 16.196 -12.362 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.863 -13.133 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 13.530 -12.362 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 11.990 -12.362 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 10.657 -13.133 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 9.324 -12.362 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 8 CONECT 5 3 40 CONECT 6 2 21 CONECT 7 2 CONECT 8 4 9 10 CONECT 9 8 CONECT 10 8 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 CONECT 21 6 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 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 CONECT 39 38 CONECT 40 5 41 42 CONECT 41 40 CONECT 42 40 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 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 MASTER 0 0 0 0 0 0 0 0 62 0 122 0 END 3D PDB for HMDB0304754 (Civetic acid)COMPND HMDB0304754 HETATM 1 C1 UNL 1 -2.552 -1.288 -6.013 1.00 0.00 C HETATM 2 C2 UNL 1 -1.547 -2.129 -5.212 1.00 0.00 C HETATM 3 C3 UNL 1 -2.131 -2.380 -3.885 1.00 0.00 C HETATM 4 C4 UNL 1 -2.379 -3.563 -3.382 1.00 0.00 C HETATM 5 C5 UNL 1 -2.101 -4.852 -4.088 1.00 0.00 C HETATM 6 C6 UNL 1 -1.180 -5.701 -3.332 1.00 0.00 C HETATM 7 C7 UNL 1 -1.469 -6.913 -2.940 1.00 0.00 C HETATM 8 C8 UNL 1 -2.720 -7.579 -3.195 1.00 0.00 C HETATM 9 C9 UNL 1 -3.570 -8.095 -2.140 1.00 0.00 C HETATM 10 C10 UNL 1 -3.410 -7.993 -0.877 1.00 0.00 C HETATM 11 C11 UNL 1 -2.363 -7.326 -0.082 1.00 0.00 C HETATM 12 C12 UNL 1 -3.033 -6.412 0.919 1.00 0.00 C HETATM 13 C13 UNL 1 -2.821 -6.634 2.195 1.00 0.00 C HETATM 14 C14 UNL 1 -1.981 -7.705 2.659 1.00 0.00 C HETATM 15 C15 UNL 1 -0.760 -7.503 3.385 1.00 0.00 C HETATM 16 C16 UNL 1 -0.173 -6.442 3.801 1.00 0.00 C HETATM 17 C17 UNL 1 -0.663 -5.079 3.618 1.00 0.00 C HETATM 18 C18 UNL 1 -0.815 -4.408 5.001 1.00 0.00 C HETATM 19 C19 UNL 1 -1.406 -3.044 4.901 1.00 0.00 C HETATM 20 C20 UNL 1 -0.708 -2.092 3.993 1.00 0.00 C HETATM 21 C21 UNL 1 -1.379 -0.725 4.093 1.00 0.00 C HETATM 22 C22 UNL 1 -0.837 0.216 3.114 1.00 0.00 C HETATM 23 O1 UNL 1 -0.183 -0.164 2.107 1.00 0.00 O HETATM 24 O2 UNL 1 -1.024 1.601 3.246 1.00 0.00 O HETATM 25 C23 UNL 1 -0.510 2.452 2.249 1.00 0.00 C HETATM 26 C24 UNL 1 -0.660 3.911 2.460 1.00 0.00 C HETATM 27 C25 UNL 1 -0.221 4.686 1.209 1.00 0.00 C HETATM 28 O3 UNL 1 -0.848 4.214 0.047 1.00 0.00 O HETATM 29 C26 UNL 1 -2.200 4.162 -0.191 1.00 0.00 C HETATM 30 O4 UNL 1 -2.988 4.568 0.688 1.00 0.00 O HETATM 31 C27 UNL 1 -2.754 3.609 -1.519 1.00 0.00 C HETATM 32 C28 UNL 1 -4.210 3.595 -1.484 1.00 0.00 C HETATM 33 C29 UNL 1 -5.016 3.022 -2.547 1.00 0.00 C HETATM 34 C30 UNL 1 -5.086 3.370 -3.949 1.00 0.00 C HETATM 35 C31 UNL 1 -4.096 3.106 -4.962 1.00 0.00 C HETATM 36 C32 UNL 1 -2.729 3.635 -4.893 1.00 0.00 C HETATM 37 C33 UNL 1 -1.923 3.314 -6.141 1.00 0.00 C HETATM 38 C34 UNL 1 -2.378 3.838 -7.426 1.00 0.00 C HETATM 39 C35 UNL 1 -2.416 5.282 -7.715 1.00 0.00 C HETATM 40 C36 UNL 1 -3.293 6.179 -6.941 1.00 0.00 C HETATM 41 C37 UNL 1 -4.768 5.839 -7.033 1.00 0.00 C HETATM 42 O5 UNL 1 0.073 4.448 3.515 1.00 0.00 O HETATM 43 C38 UNL 1 -0.422 5.226 4.528 1.00 0.00 C HETATM 44 O6 UNL 1 -1.654 5.455 4.511 1.00 0.00 O HETATM 45 C39 UNL 1 0.478 5.767 5.580 1.00 0.00 C HETATM 46 C40 UNL 1 1.864 5.206 5.600 1.00 0.00 C HETATM 47 C41 UNL 1 2.610 5.384 4.336 1.00 0.00 C HETATM 48 C42 UNL 1 4.059 4.824 4.405 1.00 0.00 C HETATM 49 C43 UNL 1 4.564 4.967 3.016 1.00 0.00 C HETATM 50 C44 UNL 1 5.933 4.535 2.690 1.00 0.00 C HETATM 51 C45 UNL 1 6.225 3.124 3.050 1.00 0.00 C HETATM 52 C46 UNL 1 7.590 2.668 2.562 1.00 0.00 C HETATM 53 C47 UNL 1 7.618 2.685 1.038 1.00 0.00 C HETATM 54 C48 UNL 1 6.545 1.725 0.506 1.00 0.00 C HETATM 55 C49 UNL 1 6.807 0.328 0.895 1.00 0.00 C HETATM 56 C50 UNL 1 5.719 -0.632 0.478 1.00 0.00 C HETATM 57 C51 UNL 1 4.460 -0.261 1.226 1.00 0.00 C HETATM 58 C52 UNL 1 3.295 -1.167 0.976 1.00 0.00 C HETATM 59 C53 UNL 1 2.916 -1.154 -0.477 1.00 0.00 C HETATM 60 C54 UNL 1 1.728 -2.094 -0.629 1.00 0.00 C HETATM 61 C55 UNL 1 1.289 -2.110 -2.057 1.00 0.00 C HETATM 62 H1 UNL 1 -3.505 -1.847 -6.097 1.00 0.00 H HETATM 63 H2 UNL 1 -2.159 -1.122 -7.016 1.00 0.00 H HETATM 64 H3 UNL 1 -2.725 -0.317 -5.490 1.00 0.00 H HETATM 65 H4 UNL 1 -0.634 -1.469 -5.132 1.00 0.00 H HETATM 66 H5 UNL 1 -1.299 -2.971 -5.828 1.00 0.00 H HETATM 67 H6 UNL 1 -2.379 -1.497 -3.263 1.00 0.00 H HETATM 68 H7 UNL 1 -2.818 -3.620 -2.387 1.00 0.00 H HETATM 69 H8 UNL 1 -1.531 -4.598 -5.039 1.00 0.00 H HETATM 70 H9 UNL 1 -3.033 -5.278 -4.438 1.00 0.00 H HETATM 71 H10 UNL 1 -0.173 -5.277 -3.087 1.00 0.00 H HETATM 72 H11 UNL 1 -0.684 -7.508 -2.394 1.00 0.00 H HETATM 73 H12 UNL 1 -3.407 -7.000 -3.884 1.00 0.00 H HETATM 74 H13 UNL 1 -2.511 -8.494 -3.898 1.00 0.00 H HETATM 75 H14 UNL 1 -4.504 -8.665 -2.471 1.00 0.00 H HETATM 76 H15 UNL 1 -4.208 -8.501 -0.247 1.00 0.00 H HETATM 77 H16 UNL 1 -1.643 -8.004 0.268 1.00 0.00 H HETATM 78 H17 UNL 1 -1.778 -6.550 -0.685 1.00 0.00 H HETATM 79 H18 UNL 1 -3.647 -5.625 0.505 1.00 0.00 H HETATM 80 H19 UNL 1 -3.385 -5.963 2.874 1.00 0.00 H HETATM 81 H20 UNL 1 -1.881 -8.562 1.922 1.00 0.00 H HETATM 82 H21 UNL 1 -2.670 -8.299 3.439 1.00 0.00 H HETATM 83 H22 UNL 1 -0.192 -8.458 3.648 1.00 0.00 H HETATM 84 H23 UNL 1 0.809 -6.499 4.364 1.00 0.00 H HETATM 85 H24 UNL 1 -1.523 -4.866 3.048 1.00 0.00 H HETATM 86 H25 UNL 1 0.256 -4.504 3.198 1.00 0.00 H HETATM 87 H26 UNL 1 0.197 -4.312 5.466 1.00 0.00 H HETATM 88 H27 UNL 1 -1.368 -5.084 5.678 1.00 0.00 H HETATM 89 H28 UNL 1 -2.444 -3.192 4.455 1.00 0.00 H HETATM 90 H29 UNL 1 -1.631 -2.602 5.897 1.00 0.00 H HETATM 91 H30 UNL 1 -0.697 -2.435 2.934 1.00 0.00 H HETATM 92 H31 UNL 1 0.338 -1.964 4.347 1.00 0.00 H HETATM 93 H32 UNL 1 -2.476 -0.883 3.864 1.00 0.00 H HETATM 94 H33 UNL 1 -1.269 -0.403 5.151 1.00 0.00 H HETATM 95 H34 UNL 1 0.602 2.228 2.206 1.00 0.00 H HETATM 96 H35 UNL 1 -0.862 2.140 1.234 1.00 0.00 H HETATM 97 H36 UNL 1 -1.767 4.159 2.594 1.00 0.00 H HETATM 98 H37 UNL 1 -0.375 5.736 1.435 1.00 0.00 H HETATM 99 H38 UNL 1 0.865 4.438 1.107 1.00 0.00 H HETATM 100 H39 UNL 1 -2.444 4.411 -2.273 1.00 0.00 H HETATM 101 H40 UNL 1 -2.274 2.680 -1.735 1.00 0.00 H HETATM 102 H41 UNL 1 -4.587 3.211 -0.464 1.00 0.00 H HETATM 103 H42 UNL 1 -4.562 4.709 -1.376 1.00 0.00 H HETATM 104 H43 UNL 1 -4.881 1.835 -2.493 1.00 0.00 H HETATM 105 H44 UNL 1 -6.141 2.981 -2.128 1.00 0.00 H HETATM 106 H45 UNL 1 -6.151 3.053 -4.365 1.00 0.00 H HETATM 107 H46 UNL 1 -5.306 4.536 -3.970 1.00 0.00 H HETATM 108 H47 UNL 1 -4.532 3.204 -6.024 1.00 0.00 H HETATM 109 H48 UNL 1 -3.960 1.927 -4.985 1.00 0.00 H HETATM 110 H49 UNL 1 -2.137 3.024 -4.094 1.00 0.00 H HETATM 111 H50 UNL 1 -2.556 4.654 -4.589 1.00 0.00 H HETATM 112 H51 UNL 1 -0.883 3.675 -5.932 1.00 0.00 H HETATM 113 H52 UNL 1 -1.810 2.189 -6.164 1.00 0.00 H HETATM 114 H53 UNL 1 -3.426 3.445 -7.690 1.00 0.00 H HETATM 115 H54 UNL 1 -1.716 3.362 -8.237 1.00 0.00 H HETATM 116 H55 UNL 1 -2.797 5.362 -8.803 1.00 0.00 H HETATM 117 H56 UNL 1 -1.367 5.707 -7.807 1.00 0.00 H HETATM 118 H57 UNL 1 -3.199 7.234 -7.418 1.00 0.00 H HETATM 119 H58 UNL 1 -2.998 6.360 -5.903 1.00 0.00 H HETATM 120 H59 UNL 1 -5.230 5.707 -6.040 1.00 0.00 H HETATM 121 H60 UNL 1 -4.965 4.918 -7.632 1.00 0.00 H HETATM 122 H61 UNL 1 -5.348 6.637 -7.554 1.00 0.00 H HETATM 123 H62 UNL 1 -0.018 5.672 6.585 1.00 0.00 H HETATM 124 H63 UNL 1 0.611 6.887 5.426 1.00 0.00 H HETATM 125 H64 UNL 1 1.873 4.130 5.949 1.00 0.00 H HETATM 126 H65 UNL 1 2.413 5.803 6.393 1.00 0.00 H HETATM 127 H66 UNL 1 2.733 6.460 4.054 1.00 0.00 H HETATM 128 H67 UNL 1 2.171 4.886 3.482 1.00 0.00 H HETATM 129 H68 UNL 1 4.559 5.494 5.138 1.00 0.00 H HETATM 130 H69 UNL 1 3.958 3.808 4.792 1.00 0.00 H HETATM 131 H70 UNL 1 3.806 4.433 2.356 1.00 0.00 H HETATM 132 H71 UNL 1 4.386 6.057 2.742 1.00 0.00 H HETATM 133 H72 UNL 1 6.123 4.781 1.616 1.00 0.00 H HETATM 134 H73 UNL 1 6.663 5.198 3.241 1.00 0.00 H HETATM 135 H74 UNL 1 6.245 3.084 4.181 1.00 0.00 H HETATM 136 H75 UNL 1 5.479 2.404 2.709 1.00 0.00 H HETATM 137 H76 UNL 1 7.871 1.675 2.920 1.00 0.00 H HETATM 138 H77 UNL 1 8.359 3.381 2.907 1.00 0.00 H HETATM 139 H78 UNL 1 8.587 2.302 0.672 1.00 0.00 H HETATM 140 H79 UNL 1 7.429 3.656 0.589 1.00 0.00 H HETATM 141 H80 UNL 1 5.547 2.074 0.731 1.00 0.00 H HETATM 142 H81 UNL 1 6.670 1.801 -0.617 1.00 0.00 H HETATM 143 H82 UNL 1 7.747 -0.076 0.407 1.00 0.00 H HETATM 144 H83 UNL 1 7.003 0.169 1.980 1.00 0.00 H HETATM 145 H84 UNL 1 6.004 -1.691 0.573 1.00 0.00 H HETATM 146 H85 UNL 1 5.486 -0.416 -0.610 1.00 0.00 H HETATM 147 H86 UNL 1 4.138 0.746 0.861 1.00 0.00 H HETATM 148 H87 UNL 1 4.671 -0.233 2.325 1.00 0.00 H HETATM 149 H88 UNL 1 2.427 -0.700 1.540 1.00 0.00 H HETATM 150 H89 UNL 1 3.465 -2.193 1.368 1.00 0.00 H HETATM 151 H90 UNL 1 3.731 -1.474 -1.120 1.00 0.00 H HETATM 152 H91 UNL 1 2.658 -0.112 -0.736 1.00 0.00 H HETATM 153 H92 UNL 1 2.076 -3.097 -0.275 1.00 0.00 H HETATM 154 H93 UNL 1 0.904 -1.789 0.043 1.00 0.00 H HETATM 155 H94 UNL 1 2.120 -2.138 -2.780 1.00 0.00 H HETATM 156 H95 UNL 1 0.670 -1.218 -2.325 1.00 0.00 H HETATM 157 H96 UNL 1 0.679 -3.049 -2.193 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 65 66 CONECT 3 4 4 67 CONECT 4 5 68 CONECT 5 6 69 70 CONECT 6 7 7 71 CONECT 7 8 72 CONECT 8 9 73 74 CONECT 9 10 10 75 CONECT 10 11 76 CONECT 11 12 77 78 CONECT 12 13 13 79 CONECT 13 14 80 CONECT 14 15 81 82 CONECT 15 16 16 83 CONECT 16 17 84 CONECT 17 18 85 86 CONECT 18 19 87 88 CONECT 19 20 89 90 CONECT 20 21 91 92 CONECT 21 22 93 94 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 95 96 CONECT 26 27 42 97 CONECT 27 28 98 99 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 100 101 CONECT 32 33 102 103 CONECT 33 34 104 105 CONECT 34 35 106 107 CONECT 35 36 108 109 CONECT 36 37 110 111 CONECT 37 38 112 113 CONECT 38 39 114 115 CONECT 39 40 116 117 CONECT 40 41 118 119 CONECT 41 120 121 122 CONECT 42 43 CONECT 43 44 44 45 CONECT 45 46 123 124 CONECT 46 47 125 126 CONECT 47 48 127 128 CONECT 48 49 129 130 CONECT 49 50 131 132 CONECT 50 51 133 134 CONECT 51 52 135 136 CONECT 52 53 137 138 CONECT 53 54 139 140 CONECT 54 55 141 142 CONECT 55 56 143 144 CONECT 56 57 145 146 CONECT 57 58 147 148 CONECT 58 59 149 150 CONECT 59 60 151 152 CONECT 60 61 153 154 CONECT 61 155 156 157 END SMILES for HMDB0304754 (Civetic acid)[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC INCHI for HMDB0304754 (Civetic acid)InChI=1S/C55H96O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,27-28,31,33,52H,4-6,8-9,11-15,17-18,20-22,24,26,29-30,32,34-51H2,1-3H3/b10-7-,19-16-,25-23-,28-27-,33-31-/t52-/m0/s1 3D Structure for HMDB0304754 (Civetic acid) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H96O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 853.367 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 852.720690811 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-3-(dodecanoyloxy)-2-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-3-(dodecanoyloxy)-2-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H96O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,27-28,31,33,52H,4-6,8-9,11-15,17-18,20-22,24,26,29-30,32,34-51H2,1-3H3/b10-7-,19-16-,25-23-,28-27-,33-31-/t52-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZZEBATNCADRNOB-KZIIIBBYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triradylcglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triacylglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic acyclic 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| Show more...|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | 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 | 157010372 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
