Showing metabocard for Glycerol triheneicosanoate (HMDB0031090)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:40:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0031090 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glycerol triheneicosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glycerol triheneicosanoate 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 Glycerol triheneicosanoate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0031090 (Glycerol triheneicosanoate)
Mrv0541 05061305432D
72 71 0 0 0 0 999 V2000
-15.5645 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3012 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9908 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5867 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 -4.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1355 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8723 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4211 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1578 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5619 -3.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7066 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4433 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5619 -2.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9921 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7288 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2776 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0144 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5632 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2999 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8487 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5854 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 -0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8710 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4198 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1565 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7053 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4420 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9908 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7275 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0131 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 2.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5619 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2986 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 3.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5841 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 4.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 5.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7262 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 6.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 9.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 9.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
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36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
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42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
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47 44 1 0 0 0 0
48 45 1 0 0 0 0
49 46 1 0 0 0 0
50 47 1 0 0 0 0
51 48 1 0 0 0 0
52 49 1 0 0 0 0
53 50 1 0 0 0 0
54 51 1 0 0 0 0
55 52 1 0 0 0 0
56 53 1 0 0 0 0
57 54 1 0 0 0 0
58 55 1 0 0 0 0
59 56 1 0 0 0 0
60 57 1 0 0 0 0
63 61 1 0 0 0 0
63 62 1 0 0 0 0
64 58 1 0 0 0 0
65 59 1 0 0 0 0
66 60 1 0 0 0 0
67 64 2 0 0 0 0
68 65 2 0 0 0 0
69 66 2 0 0 0 0
70 61 1 0 0 0 0
70 64 1 0 0 0 0
71 62 1 0 0 0 0
71 65 1 0 0 0 0
72 63 1 0 0 0 0
72 66 1 0 0 0 0
M END
3D MOL for HMDB0031090 (Glycerol triheneicosanoate)HMDB0031090
RDKit 3D
Glycerol triheneicosanoate
200199 0 0 0 0 0 0 0 0999 V2000
0.6968 4.1530 -4.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 5.2045 -4.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 6.5101 -5.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 6.4396 -6.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 7.7643 -7.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 8.3779 -6.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5827 7.5417 -7.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 7.3002 -8.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 6.5223 -9.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 5.1579 -8.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0055 4.3843 -9.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 3.1097 -8.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 1.9421 -8.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 2.0566 -7.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 0.6680 -7.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 0.8044 -6.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 -0.5274 -6.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -0.2897 -5.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2859 -1.5980 -5.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 -1.1951 -4.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1537 -2.2878 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2804 -2.7235 -3.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -2.8671 -2.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 -3.8802 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 -4.1160 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 -5.0799 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -5.5262 1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -6.4135 2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 -6.7028 2.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 -7.0097 3.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 -6.2570 4.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 -5.7035 5.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 -5.0030 6.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 -4.3370 7.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -3.7320 8.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 -2.9849 9.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 -1.8117 9.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 -0.8423 8.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6472 0.3273 7.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 1.2237 7.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 2.3612 6.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 3.1949 5.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 4.3025 4.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 5.1422 4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 6.2002 3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 7.0934 2.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 8.0967 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 7.4679 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 8.4982 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -2.8282 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 -2.1478 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 -2.7575 -1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 -0.8212 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 -0.1828 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1800 -4.0704 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 -5.3753 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6340 -6.4689 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -6.3034 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7082 -5.4154 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3866 -5.2334 3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 -4.4067 4.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5329 -1.6776 4.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0300 -1.5713 4.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 4.0674 -5.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8877 -4.6073 9.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 -3.6891 10.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3125 -2.5748 10.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 -2.1196 8.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 -1.3248 10.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 -0.4265 9.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -1.2970 7.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 0.0346 7.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 0.9937 8.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 0.6248 6.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 1.6423 7.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 3.0278 7.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 2.0650 5.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 2.5643 5.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5881 3.6674 6.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4654 3.9300 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 5.0009 5.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 4.5410 3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 5.6979 5.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 6.8260 4.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1230 5.7435 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8679 8.7401 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 8.8414 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 6.7980 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 6.8392 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3175 9.2390 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 7.9301 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 9.0154 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2772 -0.0983 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 0.9463 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 0.2152 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -0.2534 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 -1.6616 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -1.9347 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 -3.2820 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 -3.7362 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5576 -4.0707 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -3.4837 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -5.2552 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 -5.7510 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 -7.4030 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 -6.8249 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9830 -7.3261 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 -6.0487 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 -4.4560 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5388 -5.9626 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5859 -6.1793 3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2779 -4.6251 3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0064 -4.3690 5.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 -4.8610 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4516 -2.5368 3.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1714 -2.9434 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 -1.0799 3.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5266 -2.0904 5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -3.6757 4.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 -2.4492 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 -1.8862 5.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 -0.7282 4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 -3.4406 3.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -2.0927 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -1.8953 5.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 -0.6047 4.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 -3.3214 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 -1.8944 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 -0.5223 4.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 -1.6232 5.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 -2.1201 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 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
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
25 50 1 0
50 51 1 0
51 52 2 0
51 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
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
9 91 1 0
10 92 1 0
10 93 1 0
11 94 1 0
11 95 1 0
12 96 1 0
12 97 1 0
13 98 1 0
13 99 1 0
14100 1 0
14101 1 0
15102 1 0
15103 1 0
16104 1 0
16105 1 0
17106 1 0
17107 1 0
18108 1 0
18109 1 0
19110 1 0
19111 1 0
20112 1 0
20113 1 0
24114 1 0
24115 1 0
25116 1 0
26117 1 0
26118 1 0
30119 1 0
30120 1 0
31121 1 0
31122 1 0
32123 1 0
32124 1 0
33125 1 0
33126 1 0
34127 1 0
34128 1 0
35129 1 0
35130 1 0
36131 1 0
36132 1 0
37133 1 0
37134 1 0
38135 1 0
38136 1 0
39137 1 0
39138 1 0
40139 1 0
40140 1 0
41141 1 0
41142 1 0
42143 1 0
42144 1 0
43145 1 0
43146 1 0
44147 1 0
44148 1 0
45149 1 0
45150 1 0
46151 1 0
46152 1 0
47153 1 0
47154 1 0
48155 1 0
48156 1 0
49157 1 0
49158 1 0
49159 1 0
53160 1 0
53161 1 0
54162 1 0
54163 1 0
55164 1 0
55165 1 0
56166 1 0
56167 1 0
57168 1 0
57169 1 0
58170 1 0
58171 1 0
59172 1 0
59173 1 0
60174 1 0
60175 1 0
61176 1 0
61177 1 0
62178 1 0
62179 1 0
63180 1 0
63181 1 0
64182 1 0
64183 1 0
65184 1 0
65185 1 0
66186 1 0
66187 1 0
67188 1 0
67189 1 0
68190 1 0
68191 1 0
69192 1 0
69193 1 0
70194 1 0
70195 1 0
71196 1 0
71197 1 0
72198 1 0
72199 1 0
72200 1 0
M END
3D SDF for HMDB0031090 (Glycerol triheneicosanoate)
Mrv0541 05061305432D
72 71 0 0 0 0 999 V2000
-15.5645 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3012 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9908 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5867 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 -4.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1355 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8723 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4211 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1578 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5619 -3.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7066 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4433 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5619 -2.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9921 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7288 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2776 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0144 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5632 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2999 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8487 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5854 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 -0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1342 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8710 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4198 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1565 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7053 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4420 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9908 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7275 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0131 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 2.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5619 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2986 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 3.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5841 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8697 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 4.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 5.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7262 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 6.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 9.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 9.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
46 43 1 0 0 0 0
47 44 1 0 0 0 0
48 45 1 0 0 0 0
49 46 1 0 0 0 0
50 47 1 0 0 0 0
51 48 1 0 0 0 0
52 49 1 0 0 0 0
53 50 1 0 0 0 0
54 51 1 0 0 0 0
55 52 1 0 0 0 0
56 53 1 0 0 0 0
57 54 1 0 0 0 0
58 55 1 0 0 0 0
59 56 1 0 0 0 0
60 57 1 0 0 0 0
63 61 1 0 0 0 0
63 62 1 0 0 0 0
64 58 1 0 0 0 0
65 59 1 0 0 0 0
66 60 1 0 0 0 0
67 64 2 0 0 0 0
68 65 2 0 0 0 0
69 66 2 0 0 0 0
70 61 1 0 0 0 0
70 64 1 0 0 0 0
71 62 1 0 0 0 0
71 65 1 0 0 0 0
72 63 1 0 0 0 0
72 66 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031090
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C66H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3
> <INCHI_KEY>
UTPJJAGAXCDLAG-UHFFFAOYSA-N
> <FORMULA>
C66H128O6
> <MOLECULAR_WEIGHT>
1017.7189
> <EXACT_MASS>
1016.971091828
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
142.40436917550625
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3-bis(henicosanoyloxy)propan-2-yl henicosanoate
> <ALOGPS_LOGP>
10.65
> <JCHEM_LOGP>
25.592677659333333
> <ALOGPS_LOGS>
-7.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
310.3052999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
65
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(henicosanoyloxy)propan-2-yl henicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0031090 (Glycerol triheneicosanoate)HMDB0031090
RDKit 3D
Glycerol triheneicosanoate
200199 0 0 0 0 0 0 0 0999 V2000
0.6968 4.1530 -4.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 5.2045 -4.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 6.5101 -5.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 6.4396 -6.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 7.7643 -7.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 8.3779 -6.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5827 7.5417 -7.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 7.3002 -8.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 6.5223 -9.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 5.1579 -8.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0055 4.3843 -9.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 3.1097 -8.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 1.9421 -8.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 2.0566 -7.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 0.6680 -7.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 0.8044 -6.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 -0.5274 -6.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -0.2897 -5.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2859 -1.5980 -5.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 -1.1951 -4.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1537 -2.2878 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2804 -2.7235 -3.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -2.8671 -2.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 -3.8802 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 -4.1160 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 -5.0799 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -5.5262 1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -6.4135 2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7776 -6.7028 2.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 -7.0097 3.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 -6.2570 4.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 -5.7035 5.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 -5.0030 6.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 -4.3370 7.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -3.7320 8.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 -2.9849 9.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 -1.8117 9.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 -0.8423 8.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6472 0.3273 7.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 1.2237 7.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 2.3612 6.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 3.1949 5.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 4.3025 4.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 5.1422 4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 6.2002 3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 7.0934 2.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 8.0967 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 7.4679 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 8.4982 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -2.8282 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 -2.1478 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 -2.7575 -1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 -0.8212 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 -0.1828 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 -0.6144 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 -1.8308 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 -3.1466 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -4.0704 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 -5.3753 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6340 -6.4689 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -6.3034 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7082 -5.4154 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3866 -5.2334 3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 -4.4067 4.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 -2.9939 3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 -2.1164 4.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 -2.6167 3.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -1.7895 4.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -2.3561 3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -1.6776 4.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -2.2260 3.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 -1.5713 4.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 4.0674 -5.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 3.1825 -4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 4.3460 -4.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 4.8094 -5.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 5.3731 -3.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4561 6.8572 -4.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 7.2815 -5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 5.6334 -7.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 6.1618 -7.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 8.4678 -7.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 7.7208 -8.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4760 9.3915 -7.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 8.4917 -5.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 8.1371 -7.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 6.6329 -6.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 6.8735 -9.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 8.3150 -9.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 7.0592 -9.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6598 6.3347 -10.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 5.3474 -7.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 4.6722 -8.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9129 4.2622 -10.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9549 5.0241 -9.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 2.7075 -8.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 3.3842 -7.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 1.0207 -7.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 1.6245 -9.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 2.5498 -6.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4363 2.6357 -8.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 -0.0874 -7.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 0.3797 -8.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 1.3568 -7.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4120 1.4350 -5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -0.9516 -7.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -1.2361 -5.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 0.2466 -6.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 0.2873 -4.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -2.1692 -5.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 -2.2135 -4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 -0.6289 -4.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0867 -0.3907 -3.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 -3.6134 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 -4.7794 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 -4.4538 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 -5.9978 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9294 -4.5831 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -7.9805 3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -7.4370 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -5.4053 4.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 -6.9183 5.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -5.1072 4.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7127 -6.6107 5.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -4.2751 6.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 -5.7486 7.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 -3.6119 7.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -5.1087 8.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5855 -3.1726 8.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 -4.6073 9.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 -3.6891 10.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3125 -2.5748 10.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 -2.1196 8.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 -1.3248 10.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 -0.4265 9.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -1.2970 7.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 0.0346 7.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 0.9937 8.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 0.6248 6.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 1.6423 7.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 3.0278 7.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 2.0650 5.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 2.5643 5.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5881 3.6674 6.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4654 3.9300 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 5.0009 5.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 4.5410 3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 5.6979 5.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 6.8260 4.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1230 5.7435 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 7.6244 3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2615 6.5351 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 8.7401 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 8.8414 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 6.7980 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 6.8392 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3175 9.2390 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 7.9301 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 9.0154 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 -0.7657 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 -0.1370 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 -0.0983 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 0.9463 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 0.2152 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -0.2534 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 -1.6616 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -1.9347 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 -3.2820 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 -3.7362 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5576 -4.0707 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 -3.4837 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -5.2552 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 -5.7510 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 -7.4030 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 -6.8249 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9830 -7.3261 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 -6.0487 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 -4.4560 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5388 -5.9626 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5859 -6.1793 3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2779 -4.6251 3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0064 -4.3690 5.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 -4.8610 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4516 -2.5368 3.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1714 -2.9434 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 -1.0799 3.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5266 -2.0904 5.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -3.6757 4.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 -2.4492 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 -1.8862 5.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 -0.7282 4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 -3.4406 3.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -2.0927 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -1.8953 5.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 -0.6047 4.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 -3.3214 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 -1.8944 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 -0.5223 4.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 -1.6232 5.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 -2.1201 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
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9 10 1 0
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27 28 1 0
28 29 2 0
28 30 1 0
30 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
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
25 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
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55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
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63 64 1 0
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4 80 1 0
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6 84 1 0
6 85 1 0
7 86 1 0
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14100 1 0
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20112 1 0
20113 1 0
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30119 1 0
30120 1 0
31121 1 0
31122 1 0
32123 1 0
32124 1 0
33125 1 0
33126 1 0
34127 1 0
34128 1 0
35129 1 0
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38135 1 0
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40139 1 0
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41141 1 0
41142 1 0
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70194 1 0
70195 1 0
71196 1 0
71197 1 0
72198 1 0
72199 1 0
72200 1 0
M END
PDB for HMDB0031090 (Glycerol triheneicosanoate)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -29.054 16.774 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 32.296 16.774 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.049 -9.406 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -27.720 16.004 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 30.962 16.004 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.716 -8.636 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -26.386 16.774 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 29.628 16.774 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.716 -7.096 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -25.053 16.004 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 28.295 16.004 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.382 -6.326 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -23.719 16.774 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 26.961 16.774 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.382 -4.786 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -22.385 16.004 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 25.627 16.004 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.048 -4.016 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -21.052 16.774 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 24.294 16.774 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.048 -2.476 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -19.718 16.004 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 22.960 16.004 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.715 -1.706 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -18.384 16.774 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 21.626 16.774 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.715 -0.166 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -17.051 16.004 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 20.293 16.004 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.381 0.604 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -15.717 16.774 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.959 16.774 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.381 2.144 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -14.383 16.004 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.625 16.004 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.047 2.914 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -13.049 16.774 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.291 16.774 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.047 4.454 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -11.716 16.004 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 14.958 16.004 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.714 5.224 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.382 16.774 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.624 16.774 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.714 6.764 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.048 16.004 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.290 16.004 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.380 7.534 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.715 16.774 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 10.957 16.774 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.380 9.074 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.381 16.004 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.623 16.004 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.046 9.844 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.047 16.774 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.289 16.774 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.046 11.384 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.714 16.004 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.956 16.004 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.287 12.154 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.287 16.774 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.955 16.774 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 1.621 16.004 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.380 16.774 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 5.622 16.774 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.287 13.694 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.380 18.314 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 5.622 18.314 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -1.046 14.464 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -1.046 16.004 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 4.288 16.004 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 1.621 14.464 0.000 0.00 0.00 O+0 CONECT 1 4 CONECT 2 5 CONECT 3 6 CONECT 4 1 7 CONECT 5 2 8 CONECT 6 3 9 CONECT 7 4 10 CONECT 8 5 11 CONECT 9 6 12 CONECT 10 7 13 CONECT 11 8 14 CONECT 12 9 15 CONECT 13 10 16 CONECT 14 11 17 CONECT 15 12 18 CONECT 16 13 19 CONECT 17 14 20 CONECT 18 15 21 CONECT 19 16 22 CONECT 20 17 23 CONECT 21 18 24 CONECT 22 19 25 CONECT 23 20 26 CONECT 24 21 27 CONECT 25 22 28 CONECT 26 23 29 CONECT 27 24 30 CONECT 28 25 31 CONECT 29 26 32 CONECT 30 27 33 CONECT 31 28 34 CONECT 32 29 35 CONECT 33 30 36 CONECT 34 31 37 CONECT 35 32 38 CONECT 36 33 39 CONECT 37 34 40 CONECT 38 35 41 CONECT 39 36 42 CONECT 40 37 43 CONECT 41 38 44 CONECT 42 39 45 CONECT 43 40 46 CONECT 44 41 47 CONECT 45 42 48 CONECT 46 43 49 CONECT 47 44 50 CONECT 48 45 51 CONECT 49 46 52 CONECT 50 47 53 CONECT 51 48 54 CONECT 52 49 55 CONECT 53 50 56 CONECT 54 51 57 CONECT 55 52 58 CONECT 56 53 59 CONECT 57 54 60 CONECT 58 55 64 CONECT 59 56 65 CONECT 60 57 66 CONECT 61 63 70 CONECT 62 63 71 CONECT 63 61 62 72 CONECT 64 58 67 70 CONECT 65 59 68 71 CONECT 66 60 69 72 CONECT 67 64 CONECT 68 65 CONECT 69 66 CONECT 70 61 64 CONECT 71 62 65 CONECT 72 63 66 MASTER 0 0 0 0 0 0 0 0 72 0 142 0 END 3D PDB for HMDB0031090 (Glycerol triheneicosanoate)COMPND HMDB0031090 HETATM 1 C1 UNL 1 0.697 4.153 -4.837 1.00 0.00 C HETATM 2 C2 UNL 1 1.766 5.204 -4.637 1.00 0.00 C HETATM 3 C3 UNL 1 1.420 6.510 -5.294 1.00 0.00 C HETATM 4 C4 UNL 1 1.252 6.440 -6.787 1.00 0.00 C HETATM 5 C5 UNL 1 0.920 7.764 -7.405 1.00 0.00 C HETATM 6 C6 UNL 1 -0.364 8.378 -6.966 1.00 0.00 C HETATM 7 C7 UNL 1 -1.583 7.542 -7.299 1.00 0.00 C HETATM 8 C8 UNL 1 -1.617 7.300 -8.777 1.00 0.00 C HETATM 9 C9 UNL 1 -2.780 6.522 -9.257 1.00 0.00 C HETATM 10 C10 UNL 1 -2.852 5.158 -8.552 1.00 0.00 C HETATM 11 C11 UNL 1 -4.005 4.384 -9.078 1.00 0.00 C HETATM 12 C12 UNL 1 -4.336 3.110 -8.450 1.00 0.00 C HETATM 13 C13 UNL 1 -3.448 1.942 -8.360 1.00 0.00 C HETATM 14 C14 UNL 1 -2.168 2.057 -7.612 1.00 0.00 C HETATM 15 C15 UNL 1 -1.502 0.668 -7.471 1.00 0.00 C HETATM 16 C16 UNL 1 -0.240 0.804 -6.679 1.00 0.00 C HETATM 17 C17 UNL 1 0.415 -0.527 -6.361 1.00 0.00 C HETATM 18 C18 UNL 1 1.629 -0.290 -5.525 1.00 0.00 C HETATM 19 C19 UNL 1 2.286 -1.598 -5.041 1.00 0.00 C HETATM 20 C20 UNL 1 3.463 -1.195 -4.191 1.00 0.00 C HETATM 21 C21 UNL 1 4.154 -2.288 -3.502 1.00 0.00 C HETATM 22 O1 UNL 1 5.280 -2.724 -3.830 1.00 0.00 O HETATM 23 O2 UNL 1 3.541 -2.867 -2.426 1.00 0.00 O HETATM 24 C22 UNL 1 4.010 -3.880 -1.581 1.00 0.00 C HETATM 25 C23 UNL 1 2.760 -4.116 -0.636 1.00 0.00 C HETATM 26 C24 UNL 1 3.143 -5.080 0.380 1.00 0.00 C HETATM 27 O3 UNL 1 2.155 -5.526 1.287 1.00 0.00 O HETATM 28 C25 UNL 1 2.542 -6.413 2.316 1.00 0.00 C HETATM 29 O4 UNL 1 3.778 -6.703 2.339 1.00 0.00 O HETATM 30 C26 UNL 1 1.685 -7.010 3.308 1.00 0.00 C HETATM 31 C27 UNL 1 1.212 -6.257 4.473 1.00 0.00 C HETATM 32 C28 UNL 1 2.243 -5.704 5.419 1.00 0.00 C HETATM 33 C29 UNL 1 1.460 -5.003 6.521 1.00 0.00 C HETATM 34 C30 UNL 1 2.327 -4.337 7.557 1.00 0.00 C HETATM 35 C31 UNL 1 1.381 -3.732 8.582 1.00 0.00 C HETATM 36 C32 UNL 1 2.088 -2.985 9.688 1.00 0.00 C HETATM 37 C33 UNL 1 2.889 -1.812 9.147 1.00 0.00 C HETATM 38 C34 UNL 1 1.959 -0.842 8.472 1.00 0.00 C HETATM 39 C35 UNL 1 2.647 0.327 7.850 1.00 0.00 C HETATM 40 C36 UNL 1 1.619 1.224 7.149 1.00 0.00 C HETATM 41 C37 UNL 1 2.269 2.361 6.436 1.00 0.00 C HETATM 42 C38 UNL 1 1.179 3.195 5.768 1.00 0.00 C HETATM 43 C39 UNL 1 1.804 4.303 4.977 1.00 0.00 C HETATM 44 C40 UNL 1 0.714 5.142 4.313 1.00 0.00 C HETATM 45 C41 UNL 1 1.425 6.200 3.472 1.00 0.00 C HETATM 46 C42 UNL 1 0.457 7.093 2.771 1.00 0.00 C HETATM 47 C43 UNL 1 1.194 8.097 1.931 1.00 0.00 C HETATM 48 C44 UNL 1 2.038 7.468 0.863 1.00 0.00 C HETATM 49 C45 UNL 1 2.753 8.498 0.015 1.00 0.00 C HETATM 50 O5 UNL 1 2.386 -2.828 -0.172 1.00 0.00 O HETATM 51 C46 UNL 1 1.311 -2.148 -0.805 1.00 0.00 C HETATM 52 O6 UNL 1 0.750 -2.758 -1.737 1.00 0.00 O HETATM 53 C47 UNL 1 0.957 -0.821 -0.336 1.00 0.00 C HETATM 54 C48 UNL 1 -0.313 -0.183 -0.727 1.00 0.00 C HETATM 55 C49 UNL 1 -1.590 -0.614 -0.232 1.00 0.00 C HETATM 56 C50 UNL 1 -2.346 -1.831 -0.336 1.00 0.00 C HETATM 57 C51 UNL 1 -1.862 -3.147 0.075 1.00 0.00 C HETATM 58 C52 UNL 1 -3.180 -4.070 0.097 1.00 0.00 C HETATM 59 C53 UNL 1 -2.714 -5.375 0.528 1.00 0.00 C HETATM 60 C54 UNL 1 -3.634 -6.469 0.855 1.00 0.00 C HETATM 61 C55 UNL 1 -4.550 -6.303 2.011 1.00 0.00 C HETATM 62 C56 UNL 1 -5.708 -5.415 1.869 1.00 0.00 C HETATM 63 C57 UNL 1 -6.387 -5.233 3.257 1.00 0.00 C HETATM 64 C58 UNL 1 -5.455 -4.407 4.140 1.00 0.00 C HETATM 65 C59 UNL 1 -5.436 -2.994 3.625 1.00 0.00 C HETATM 66 C60 UNL 1 -4.407 -2.116 4.319 1.00 0.00 C HETATM 67 C61 UNL 1 -3.071 -2.617 3.889 1.00 0.00 C HETATM 68 C62 UNL 1 -1.959 -1.789 4.523 1.00 0.00 C HETATM 69 C63 UNL 1 -0.661 -2.356 3.928 1.00 0.00 C HETATM 70 C64 UNL 1 0.533 -1.678 4.500 1.00 0.00 C HETATM 71 C65 UNL 1 1.817 -2.226 3.878 1.00 0.00 C HETATM 72 C66 UNL 1 3.030 -1.571 4.483 1.00 0.00 C HETATM 73 H1 UNL 1 0.344 4.067 -5.855 1.00 0.00 H HETATM 74 H2 UNL 1 1.130 3.182 -4.469 1.00 0.00 H HETATM 75 H3 UNL 1 -0.154 4.346 -4.143 1.00 0.00 H HETATM 76 H4 UNL 1 2.727 4.809 -5.068 1.00 0.00 H HETATM 77 H5 UNL 1 1.895 5.373 -3.548 1.00 0.00 H HETATM 78 H6 UNL 1 0.456 6.857 -4.840 1.00 0.00 H HETATM 79 H7 UNL 1 2.184 7.282 -5.034 1.00 0.00 H HETATM 80 H8 UNL 1 0.587 5.633 -7.120 1.00 0.00 H HETATM 81 H9 UNL 1 2.265 6.162 -7.209 1.00 0.00 H HETATM 82 H10 UNL 1 1.739 8.468 -7.052 1.00 0.00 H HETATM 83 H11 UNL 1 1.056 7.721 -8.500 1.00 0.00 H HETATM 84 H12 UNL 1 -0.476 9.391 -7.362 1.00 0.00 H HETATM 85 H13 UNL 1 -0.330 8.492 -5.832 1.00 0.00 H HETATM 86 H14 UNL 1 -2.478 8.137 -7.023 1.00 0.00 H HETATM 87 H15 UNL 1 -1.616 6.633 -6.688 1.00 0.00 H HETATM 88 H16 UNL 1 -0.645 6.874 -9.153 1.00 0.00 H HETATM 89 H17 UNL 1 -1.670 8.315 -9.271 1.00 0.00 H HETATM 90 H18 UNL 1 -3.754 7.059 -9.150 1.00 0.00 H HETATM 91 H19 UNL 1 -2.660 6.335 -10.343 1.00 0.00 H HETATM 92 H20 UNL 1 -2.991 5.347 -7.491 1.00 0.00 H HETATM 93 H21 UNL 1 -1.910 4.672 -8.856 1.00 0.00 H HETATM 94 H22 UNL 1 -3.913 4.262 -10.221 1.00 0.00 H HETATM 95 H23 UNL 1 -4.955 5.024 -9.025 1.00 0.00 H HETATM 96 H24 UNL 1 -5.304 2.707 -8.944 1.00 0.00 H HETATM 97 H25 UNL 1 -4.670 3.384 -7.369 1.00 0.00 H HETATM 98 H26 UNL 1 -3.999 1.021 -7.980 1.00 0.00 H HETATM 99 H27 UNL 1 -3.237 1.624 -9.443 1.00 0.00 H HETATM 100 H28 UNL 1 -2.224 2.550 -6.653 1.00 0.00 H HETATM 101 H29 UNL 1 -1.436 2.636 -8.250 1.00 0.00 H HETATM 102 H30 UNL 1 -2.201 -0.087 -7.103 1.00 0.00 H HETATM 103 H31 UNL 1 -1.233 0.380 -8.506 1.00 0.00 H HETATM 104 H32 UNL 1 0.506 1.357 -7.298 1.00 0.00 H HETATM 105 H33 UNL 1 -0.412 1.435 -5.790 1.00 0.00 H HETATM 106 H34 UNL 1 0.731 -0.952 -7.335 1.00 0.00 H HETATM 107 H35 UNL 1 -0.272 -1.236 -5.898 1.00 0.00 H HETATM 108 H36 UNL 1 2.435 0.247 -6.060 1.00 0.00 H HETATM 109 H37 UNL 1 1.412 0.287 -4.599 1.00 0.00 H HETATM 110 H38 UNL 1 2.610 -2.169 -5.922 1.00 0.00 H HETATM 111 H39 UNL 1 1.574 -2.213 -4.462 1.00 0.00 H HETATM 112 H40 UNL 1 4.155 -0.629 -4.868 1.00 0.00 H HETATM 113 H41 UNL 1 3.087 -0.391 -3.486 1.00 0.00 H HETATM 114 H42 UNL 1 4.868 -3.613 -0.969 1.00 0.00 H HETATM 115 H43 UNL 1 4.204 -4.779 -2.153 1.00 0.00 H HETATM 116 H44 UNL 1 2.023 -4.454 -1.372 1.00 0.00 H HETATM 117 H45 UNL 1 3.623 -5.998 -0.044 1.00 0.00 H HETATM 118 H46 UNL 1 3.929 -4.583 1.045 1.00 0.00 H HETATM 119 H47 UNL 1 2.138 -7.981 3.717 1.00 0.00 H HETATM 120 H48 UNL 1 0.742 -7.437 2.808 1.00 0.00 H HETATM 121 H49 UNL 1 0.536 -5.405 4.232 1.00 0.00 H HETATM 122 H50 UNL 1 0.550 -6.918 5.126 1.00 0.00 H HETATM 123 H51 UNL 1 3.029 -5.107 4.978 1.00 0.00 H HETATM 124 H52 UNL 1 2.713 -6.611 5.914 1.00 0.00 H HETATM 125 H53 UNL 1 0.748 -4.275 6.081 1.00 0.00 H HETATM 126 H54 UNL 1 0.807 -5.749 7.055 1.00 0.00 H HETATM 127 H55 UNL 1 2.969 -3.612 7.051 1.00 0.00 H HETATM 128 H56 UNL 1 2.959 -5.109 8.059 1.00 0.00 H HETATM 129 H57 UNL 1 0.586 -3.173 8.091 1.00 0.00 H HETATM 130 H58 UNL 1 0.888 -4.607 9.073 1.00 0.00 H HETATM 131 H59 UNL 1 2.703 -3.689 10.268 1.00 0.00 H HETATM 132 H60 UNL 1 1.312 -2.575 10.355 1.00 0.00 H HETATM 133 H61 UNL 1 3.698 -2.120 8.494 1.00 0.00 H HETATM 134 H62 UNL 1 3.348 -1.325 10.028 1.00 0.00 H HETATM 135 H63 UNL 1 1.292 -0.427 9.276 1.00 0.00 H HETATM 136 H64 UNL 1 1.298 -1.297 7.738 1.00 0.00 H HETATM 137 H65 UNL 1 3.443 0.035 7.190 1.00 0.00 H HETATM 138 H66 UNL 1 3.067 0.994 8.666 1.00 0.00 H HETATM 139 H67 UNL 1 0.968 0.625 6.458 1.00 0.00 H HETATM 140 H68 UNL 1 0.957 1.642 7.944 1.00 0.00 H HETATM 141 H69 UNL 1 2.760 3.028 7.180 1.00 0.00 H HETATM 142 H70 UNL 1 3.048 2.065 5.710 1.00 0.00 H HETATM 143 H71 UNL 1 0.563 2.564 5.109 1.00 0.00 H HETATM 144 H72 UNL 1 0.588 3.667 6.602 1.00 0.00 H HETATM 145 H73 UNL 1 2.465 3.930 4.168 1.00 0.00 H HETATM 146 H74 UNL 1 2.358 5.001 5.638 1.00 0.00 H HETATM 147 H75 UNL 1 0.051 4.541 3.684 1.00 0.00 H HETATM 148 H76 UNL 1 0.171 5.698 5.097 1.00 0.00 H HETATM 149 H77 UNL 1 1.986 6.826 4.204 1.00 0.00 H HETATM 150 H78 UNL 1 2.123 5.743 2.768 1.00 0.00 H HETATM 151 H79 UNL 1 -0.223 7.624 3.506 1.00 0.00 H HETATM 152 H80 UNL 1 -0.262 6.535 2.118 1.00 0.00 H HETATM 153 H81 UNL 1 1.868 8.740 2.562 1.00 0.00 H HETATM 154 H82 UNL 1 0.516 8.841 1.430 1.00 0.00 H HETATM 155 H83 UNL 1 2.838 6.798 1.290 1.00 0.00 H HETATM 156 H84 UNL 1 1.424 6.839 0.200 1.00 0.00 H HETATM 157 H85 UNL 1 3.318 9.239 0.584 1.00 0.00 H HETATM 158 H86 UNL 1 3.485 7.930 -0.627 1.00 0.00 H HETATM 159 H87 UNL 1 2.077 9.015 -0.696 1.00 0.00 H HETATM 160 H88 UNL 1 0.991 -0.766 0.807 1.00 0.00 H HETATM 161 H89 UNL 1 1.853 -0.137 -0.586 1.00 0.00 H HETATM 162 H90 UNL 1 -0.277 -0.098 -1.875 1.00 0.00 H HETATM 163 H91 UNL 1 -0.174 0.946 -0.479 1.00 0.00 H HETATM 164 H92 UNL 1 -2.360 0.215 -0.600 1.00 0.00 H HETATM 165 H93 UNL 1 -1.608 -0.253 0.901 1.00 0.00 H HETATM 166 H94 UNL 1 -3.317 -1.662 0.273 1.00 0.00 H HETATM 167 H95 UNL 1 -2.796 -1.935 -1.380 1.00 0.00 H HETATM 168 H96 UNL 1 -1.477 -3.282 1.073 1.00 0.00 H HETATM 169 H97 UNL 1 -1.270 -3.736 -0.642 1.00 0.00 H HETATM 170 H98 UNL 1 -3.558 -4.071 -0.957 1.00 0.00 H HETATM 171 H99 UNL 1 -3.869 -3.484 0.684 1.00 0.00 H HETATM 172 HA0 UNL 1 -1.998 -5.255 1.413 1.00 0.00 H HETATM 173 HA1 UNL 1 -2.003 -5.751 -0.303 1.00 0.00 H HETATM 174 HA2 UNL 1 -3.018 -7.403 1.089 1.00 0.00 H HETATM 175 HA3 UNL 1 -4.221 -6.825 -0.054 1.00 0.00 H HETATM 176 HA4 UNL 1 -4.983 -7.326 2.318 1.00 0.00 H HETATM 177 HA5 UNL 1 -3.960 -6.049 2.945 1.00 0.00 H HETATM 178 HA6 UNL 1 -5.611 -4.456 1.431 1.00 0.00 H HETATM 179 HA7 UNL 1 -6.539 -5.963 1.294 1.00 0.00 H HETATM 180 HA8 UNL 1 -6.586 -6.179 3.739 1.00 0.00 H HETATM 181 HA9 UNL 1 -7.278 -4.625 3.068 1.00 0.00 H HETATM 182 HB0 UNL 1 -6.006 -4.369 5.135 1.00 0.00 H HETATM 183 HB1 UNL 1 -4.502 -4.861 4.353 1.00 0.00 H HETATM 184 HB2 UNL 1 -6.452 -2.537 3.725 1.00 0.00 H HETATM 185 HB3 UNL 1 -5.171 -2.943 2.551 1.00 0.00 H HETATM 186 HB4 UNL 1 -4.611 -1.080 3.927 1.00 0.00 H HETATM 187 HB5 UNL 1 -4.527 -2.090 5.411 1.00 0.00 H HETATM 188 HB6 UNL 1 -2.952 -3.676 4.092 1.00 0.00 H HETATM 189 HB7 UNL 1 -2.912 -2.449 2.772 1.00 0.00 H HETATM 190 HB8 UNL 1 -1.974 -1.886 5.623 1.00 0.00 H HETATM 191 HB9 UNL 1 -2.083 -0.728 4.267 1.00 0.00 H HETATM 192 HC0 UNL 1 -0.689 -3.441 3.972 1.00 0.00 H HETATM 193 HC1 UNL 1 -0.678 -2.093 2.845 1.00 0.00 H HETATM 194 HC2 UNL 1 0.594 -1.895 5.562 1.00 0.00 H HETATM 195 HC3 UNL 1 0.512 -0.605 4.228 1.00 0.00 H HETATM 196 HC4 UNL 1 1.848 -3.321 3.937 1.00 0.00 H HETATM 197 HC5 UNL 1 1.808 -1.894 2.799 1.00 0.00 H HETATM 198 HC6 UNL 1 3.115 -0.522 4.192 1.00 0.00 H HETATM 199 HC7 UNL 1 3.025 -1.623 5.591 1.00 0.00 H HETATM 200 HC8 UNL 1 3.951 -2.120 4.165 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 76 77 CONECT 3 4 78 79 CONECT 4 5 80 81 CONECT 5 6 82 83 CONECT 6 7 84 85 CONECT 7 8 86 87 CONECT 8 9 88 89 CONECT 9 10 90 91 CONECT 10 11 92 93 CONECT 11 12 94 95 CONECT 12 13 96 97 CONECT 13 14 98 99 CONECT 14 15 100 101 CONECT 15 16 102 103 CONECT 16 17 104 105 CONECT 17 18 106 107 CONECT 18 19 108 109 CONECT 19 20 110 111 CONECT 20 21 112 113 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 114 115 CONECT 25 26 50 116 CONECT 26 27 117 118 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 119 120 CONECT 31 32 121 122 CONECT 32 33 123 124 CONECT 33 34 125 126 CONECT 34 35 127 128 CONECT 35 36 129 130 CONECT 36 37 131 132 CONECT 37 38 133 134 CONECT 38 39 135 136 CONECT 39 40 137 138 CONECT 40 41 139 140 CONECT 41 42 141 142 CONECT 42 43 143 144 CONECT 43 44 145 146 CONECT 44 45 147 148 CONECT 45 46 149 150 CONECT 46 47 151 152 CONECT 47 48 153 154 CONECT 48 49 155 156 CONECT 49 157 158 159 CONECT 50 51 CONECT 51 52 52 53 CONECT 53 54 160 161 CONECT 54 55 162 163 CONECT 55 56 164 165 CONECT 56 57 166 167 CONECT 57 58 168 169 CONECT 58 59 170 171 CONECT 59 60 172 173 CONECT 60 61 174 175 CONECT 61 62 176 177 CONECT 62 63 178 179 CONECT 63 64 180 181 CONECT 64 65 182 183 CONECT 65 66 184 185 CONECT 66 67 186 187 CONECT 67 68 188 189 CONECT 68 69 190 191 CONECT 69 70 192 193 CONECT 70 71 194 195 CONECT 71 72 196 197 CONECT 72 198 199 200 END SMILES for HMDB0031090 (Glycerol triheneicosanoate)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC INCHI for HMDB0031090 (Glycerol triheneicosanoate)InChI=1S/C66H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3 3D Structure for HMDB0031090 (Glycerol triheneicosanoate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H128O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1017.7189 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1016.971091828 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1,3-bis(henicosanoyloxy)propan-2-yl henicosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1,3-bis(henicosanoyloxy)propan-2-yl henicosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 26536-14-1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UTPJJAGAXCDLAG-UHFFFAOYSA-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 |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB003095 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 3331559 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 4118145 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1824661 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
