Showing metabocard for CDP-DG(a-25:0/a-15:0) (HMDB0116135)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-09-09 07:10:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:26:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0116135 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(a-25:0/a-15:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(a-25:0/a-15:0) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol (CDP-DG). CDP-diacylglycerol is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(a-25:0/a-15:0), in particular, consists of one chain of anteisopentacosanoic acid at the C-1 position and one chain of anteisopentadecanoic acid at the C-2 position. Cytidine diphosphate diacylglycerols are rarely noticed in analyses of lipid compositions of tissues, as they are present is such small amounts (perhaps only 0.05% or so of the total phospholipids). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0116135 (CDP-DG(a-25:0/a-15:0))
CDP-DG(a-25:0/a-15:0)
Mrv1652309161722292D
73 74 0 0 1 0 999 V2000
17.4451 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4838 -4.5706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5226 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4061 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5612 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7337 -5.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3206 -5.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -4.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -5.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8027 -4.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -4.1777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -5.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1992 -4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1589 -6.7486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8306 -6.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7371 -5.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.0550 -5.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1058 -5.8608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8357 -7.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1528 -7.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1017 -5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -3.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6975 -2.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6975 -4.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9830 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9830 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6976 -2.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1119 -4.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8468 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8468 -3.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1327 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4185 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7044 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9903 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2762 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5620 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8479 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1337 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4196 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7054 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9913 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5783 -4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0193 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0193 -6.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3052 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5910 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8769 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1627 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4486 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7344 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0203 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5920 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1637 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 -5.6812 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
5 3 1 0 0 0 0
8 4 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
12 10 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 23 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 1 0 0 0
18 19 1 0 0 0 0
18 17 1 0 0 0 0
18 27 1 1 0 0 0
19 20 1 0 0 0 0
20 16 1 0 0 0 0
20 23 1 1 0 0 0
21 17 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
32 5 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
58 6 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
3D MOL for HMDB0116135 (CDP-DG(a-25:0/a-15:0))HMDB0116135
RDKit 3D
CDP-DG(a-25:0/a-15:0)
169170 0 0 0 0 0 0 0 0999 V2000
0.3595 -8.4465 -8.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 -7.3192 -7.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 -7.2145 -6.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -8.5043 -5.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -6.0559 -5.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 -5.7806 -4.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 -5.4640 -3.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 -5.2216 -2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -4.8929 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 -5.9465 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1228 -5.5290 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 -5.2997 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 -4.8806 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 -3.5869 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 -3.1779 1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 -1.8937 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3344 -1.2852 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9220 -0.9574 3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0646 -0.3139 4.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6761 0.0240 5.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2913 -1.1717 6.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8833 -0.7336 7.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6760 0.1858 7.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 -0.5734 7.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 0.1368 7.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 -0.4827 6.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 1.3783 7.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 1.9355 7.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 2.2059 5.9661 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9938 2.6954 5.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 2.7106 4.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 3.1896 3.9167 P 0 0 0 0 0 5 0 0 0 0 0 0
2.7623 4.6179 3.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 3.2411 5.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 2.1422 2.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7602 0.6566 2.8609 P 0 0 0 0 0 5 0 0 0 0 0 0
1.8550 0.5731 4.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.6172 2.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 0.3432 1.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 0.9777 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 0.6972 -0.8280 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9189 1.3652 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 0.4958 -2.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9571 0.7187 -2.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 1.7223 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8786 1.9463 -2.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 1.1076 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 1.3179 -3.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9859 0.1087 -3.7929 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 -0.1034 -3.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 -1.0748 -4.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -0.9050 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -1.5768 -3.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2928 -0.7431 -1.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6465 -1.6050 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 3.1112 5.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 2.9356 4.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 1.8206 3.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 4.0008 3.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 3.6480 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 3.3951 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 4.6248 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 4.2587 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 5.4197 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 5.1102 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 4.7744 -2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 4.4629 -4.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 5.6127 -4.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3949 5.1848 -5.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 4.8272 -6.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 6.2975 -6.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 5.9164 -7.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 -9.2666 -8.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 -8.9038 -7.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 -8.0514 -8.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 -6.3837 -8.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -7.5924 -8.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -7.0546 -6.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 -8.4424 -5.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 -9.3369 -6.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -8.8162 -4.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 -6.2437 -6.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7363 -5.1578 -6.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 -4.9096 -4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 -6.6321 -4.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -6.3043 -3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -4.5154 -4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -6.0532 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 -4.2925 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 -4.6319 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -3.9075 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 -6.2400 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -6.8847 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 -4.5986 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 -6.3235 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 -6.2610 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -4.5174 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -5.6597 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 -4.6910 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 -2.7906 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -3.6587 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3075 -3.1030 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 -3.9776 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -1.1814 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6308 -2.1477 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5875 -0.3259 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2127 -1.9431 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5816 -1.8978 4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 -0.2043 3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9691 -0.9552 4.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2842 0.6487 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5716 0.4786 6.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8724 0.7928 5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 -1.8691 6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2559 -1.7560 6.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -1.6237 8.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7658 -0.2159 8.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 1.1687 7.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 0.3451 8.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8596 -0.8822 6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 -1.4602 7.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 1.1456 7.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 2.8297 8.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 1.2091 5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 2.0876 6.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 3.7407 6.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6883 3.2708 5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3843 -1.3773 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 0.6664 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 2.0650 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 1.0792 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 0.6984 -3.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 2.3662 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 2.7725 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6376 0.5349 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4148 2.2564 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 -1.4667 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -1.0324 -3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -0.9917 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4628 -2.1325 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 4.2647 4.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 4.9134 3.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 4.3376 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 2.6620 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4598 3.2342 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 2.4934 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 5.5100 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 4.8331 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4925 3.4220 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 3.9222 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 5.7121 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 6.2753 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 5.9458 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 4.2158 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 5.6194 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 3.8821 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 3.5619 -3.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 4.2520 -4.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 6.4555 -4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 5.8955 -3.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 4.2894 -5.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 3.7938 -6.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 4.7775 -7.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 5.5565 -7.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 7.2314 -6.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 6.4409 -5.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 6.4241 -8.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1783 4.8287 -7.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 6.2022 -7.1385 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
3 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 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
32 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
36 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 2 0
46 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
50 51 2 0
43 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
29 56 1 0
56 57 1 0
57 58 2 0
57 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
69 71 1 0
71 72 1 0
54 41 1 0
50 44 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
4 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
21114 1 0
21115 1 0
22116 1 0
22117 1 0
23118 1 0
23119 1 0
24120 1 0
24121 1 0
28122 1 0
28123 1 0
29124 1 6
30125 1 0
30126 1 0
34127 1 0
38128 1 0
40129 1 0
40130 1 0
41131 1 1
43132 1 6
45133 1 0
46134 1 0
48135 1 0
48136 1 0
52137 1 0
53138 1 0
54139 1 6
55140 1 0
59141 1 0
59142 1 0
60143 1 0
60144 1 0
61145 1 0
61146 1 0
62147 1 0
62148 1 0
63149 1 0
63150 1 0
64151 1 0
64152 1 0
65153 1 0
65154 1 0
66155 1 0
66156 1 0
67157 1 0
67158 1 0
68159 1 0
68160 1 0
69161 1 0
70162 1 0
70163 1 0
70164 1 0
71165 1 0
71166 1 0
72167 1 0
72168 1 0
72169 1 0
M END
3D SDF for HMDB0116135 (CDP-DG(a-25:0/a-15:0))
CDP-DG(a-25:0/a-15:0)
Mrv1652309161722292D
73 74 0 0 1 0 999 V2000
17.4451 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4838 -4.5706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5226 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4061 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5612 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7337 -5.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3206 -5.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -4.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -5.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8027 -4.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -4.1777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -5.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1992 -4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1589 -6.7486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8306 -6.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7371 -5.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.0550 -5.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1058 -5.8608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8357 -7.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1528 -7.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1017 -5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -3.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6975 -2.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6975 -4.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9830 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9830 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6976 -2.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1119 -4.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8468 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8468 -3.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1327 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4185 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7044 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9903 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2762 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5620 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8479 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1337 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4196 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7054 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9913 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5783 -4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0193 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0193 -6.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3052 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5910 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8769 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1627 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4486 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7344 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0203 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5920 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1637 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 -5.6812 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
5 3 1 0 0 0 0
8 4 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
12 10 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 23 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 1 0 0 0
18 19 1 0 0 0 0
18 17 1 0 0 0 0
18 27 1 1 0 0 0
19 20 1 0 0 0 0
20 16 1 0 0 0 0
20 23 1 1 0 0 0
21 17 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
32 5 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
58 6 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0116135
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C52H97N3O15P2/c1-5-42(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-47(56)65-39-44(68-48(57)36-32-28-24-20-19-22-26-30-34-43(4)6-2)40-66-71(61,62)70-72(63,64)67-41-45-49(58)50(59)51(69-45)55-38-37-46(53)54-52(55)60/h37-38,42-45,49-51,58-59H,5-36,39-41H2,1-4H3,(H,61,62)(H,63,64)(H2,53,54,60)/t42?,43?,44-,45-,49+,50?,51-/m1/s1
> <INCHI_KEY>
WEMSQFWMBVOLGS-LJANHFSASA-N
> <FORMULA>
C52H97N3O15P2
> <MOLECULAR_WEIGHT>
1066.302
> <EXACT_MASS>
1065.639493431
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
121.12504888332644
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(22-methyltetracosanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
7.50
> <JCHEM_LOGP>
12.798199961333335
> <ALOGPS_LOGS>
-6.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2716255536258676
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511
> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
276.9137
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(22-methyltetracosanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0116135 (CDP-DG(a-25:0/a-15:0))HMDB0116135
RDKit 3D
CDP-DG(a-25:0/a-15:0)
169170 0 0 0 0 0 0 0 0999 V2000
0.3595 -8.4465 -8.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 -7.3192 -7.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 -7.2145 -6.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -8.5043 -5.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -6.0559 -5.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 -5.7806 -4.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 -5.4640 -3.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 -5.2216 -2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -4.8929 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 -5.9465 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1228 -5.5290 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 -5.2997 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 -4.8806 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 -3.5869 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 -3.1779 1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 -1.8937 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3344 -1.2852 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9220 -0.9574 3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0646 -0.3139 4.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6761 0.0240 5.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2913 -1.1717 6.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8833 -0.7336 7.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6760 0.1858 7.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 -0.5734 7.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 0.1368 7.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 -0.4827 6.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 1.3783 7.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 1.9355 7.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 2.2059 5.9661 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9938 2.6954 5.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 2.7106 4.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 3.1896 3.9167 P 0 0 0 0 0 5 0 0 0 0 0 0
2.7623 4.6179 3.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 3.2411 5.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 2.1422 2.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7602 0.6566 2.8609 P 0 0 0 0 0 5 0 0 0 0 0 0
1.8550 0.5731 4.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.6172 2.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 0.3432 1.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 0.9777 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 0.6972 -0.8280 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9189 1.3652 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 0.4958 -2.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9571 0.7187 -2.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 1.7223 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8786 1.9463 -2.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 1.1076 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0255 1.3179 -3.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9859 0.1087 -3.7929 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 -0.1034 -3.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 -1.0748 -4.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -0.9050 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -1.5768 -3.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2928 -0.7431 -1.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6465 -1.6050 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 3.1112 5.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 2.9356 4.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 1.8206 3.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 4.0008 3.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 3.6480 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 3.3951 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 4.6248 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 4.2587 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 5.4197 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 5.1102 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 4.7744 -2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 4.4629 -4.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 5.6127 -4.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3949 5.1848 -5.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 4.8272 -6.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 6.2975 -6.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 5.9164 -7.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 -9.2666 -8.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 -8.9038 -7.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 -8.0514 -8.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 -6.3837 -8.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -7.5924 -8.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -7.0546 -6.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 -8.4424 -5.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 -9.3369 -6.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -8.8162 -4.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 -6.2437 -6.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7363 -5.1578 -6.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 -4.9096 -4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 -6.6321 -4.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -6.3043 -3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -4.5154 -4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -6.0532 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 -4.2925 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 -4.6319 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -3.9075 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 -6.2400 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -6.8847 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 -4.5986 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 -6.3235 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 -6.2610 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -4.5174 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -5.6597 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 -4.6910 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 -2.7906 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 -3.6587 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3075 -3.1030 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 -3.9776 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -1.1814 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6308 -2.1477 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5875 -0.3259 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2127 -1.9431 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5816 -1.8978 4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 -0.2043 3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9691 -0.9552 4.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2842 0.6487 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5716 0.4786 6.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8724 0.7928 5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 -1.8691 6.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2559 -1.7560 6.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -1.6237 8.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7658 -0.2159 8.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 1.1687 7.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 0.3451 8.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8596 -0.8822 6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 -1.4602 7.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 1.1456 7.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 2.8297 8.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 1.2091 5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 2.0876 6.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 3.7407 6.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6883 3.2708 5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3843 -1.3773 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 0.6664 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 2.0650 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 1.0792 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 0.6984 -3.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 2.3662 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 2.7725 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6376 0.5349 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4148 2.2564 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 -1.4667 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 -1.0324 -3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -0.9917 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4628 -2.1325 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 4.2647 4.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 4.9134 3.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 4.3376 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 2.6620 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4598 3.2342 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 2.4934 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 5.5100 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 4.8331 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4925 3.4220 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 3.9222 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 5.7121 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 6.2753 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 5.9458 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 4.2158 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 5.6194 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 3.8821 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 3.5619 -3.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 4.2520 -4.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 6.4555 -4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 5.8955 -3.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 4.2894 -5.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 3.7938 -6.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 4.7775 -7.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 5.5565 -7.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 7.2314 -6.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 6.4409 -5.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 6.4241 -8.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1783 4.8287 -7.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 6.2022 -7.1385 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
3 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 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
32 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
36 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 2 0
46 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
50 51 2 0
43 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
29 56 1 0
56 57 1 0
57 58 2 0
57 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
69 71 1 0
71 72 1 0
54 41 1 0
50 44 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
4 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
21114 1 0
21115 1 0
22116 1 0
22117 1 0
23118 1 0
23119 1 0
24120 1 0
24121 1 0
28122 1 0
28123 1 0
29124 1 6
30125 1 0
30126 1 0
34127 1 0
38128 1 0
40129 1 0
40130 1 0
41131 1 1
43132 1 6
45133 1 0
46134 1 0
48135 1 0
48136 1 0
52137 1 0
53138 1 0
54139 1 6
55140 1 0
59141 1 0
59142 1 0
60143 1 0
60144 1 0
61145 1 0
61146 1 0
62147 1 0
62148 1 0
63149 1 0
63150 1 0
64151 1 0
64152 1 0
65153 1 0
65154 1 0
66155 1 0
66156 1 0
67157 1 0
67158 1 0
68159 1 0
68160 1 0
69161 1 0
70162 1 0
70163 1 0
70164 1 0
71165 1 0
71166 1 0
72167 1 0
72168 1 0
72169 1 0
M END
PDB for HMDB0116135 (CDP-DG(a-25:0/a-15:0))HEADER PROTEIN 16-SEP-17 NONE TITLE NULL COMPND MOLECULE: CDP-DG(a-25:0/a-15:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-SEP-17 0 HETATM 1 C UNK 0 32.564 -7.496 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 30.770 -8.532 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 28.976 -7.496 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 34.358 -8.532 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 27.181 -8.532 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 29.370 -10.604 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 32.332 -10.683 0.000 0.00 0.00 H+0 HETATM 8 P UNK 0 36.357 -7.853 0.000 0.00 0.00 P+0 HETATM 9 O UNK 0 36.357 -9.962 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 38.832 -8.477 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 36.357 -5.947 0.000 0.00 0.00 O+0 HETATM 12 P UNK 0 40.830 -7.798 0.000 0.00 0.00 P+0 HETATM 13 O UNK 0 40.830 -9.907 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 43.305 -8.422 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 40.830 -5.892 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 46.963 -12.597 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 50.084 -12.597 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 51.776 -10.958 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 48.636 -9.722 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 44.997 -10.940 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 50.093 -14.090 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 46.952 -14.112 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 44.990 -9.400 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 53.036 -6.313 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 53.036 -7.853 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 51.702 -5.543 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 51.702 -8.624 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 50.368 -6.313 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 50.368 -7.853 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 51.702 -4.003 0.000 0.00 0.00 N+0 HETATM 31 O UNK 0 54.342 -8.403 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 25.847 -7.762 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 25.847 -6.322 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 24.514 -8.533 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 23.181 -7.762 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.848 -8.533 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 20.515 -7.762 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 19.182 -8.533 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.849 -7.762 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.516 -8.533 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 15.183 -7.762 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 13.850 -8.533 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.517 -7.762 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 11.184 -8.533 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.851 -7.762 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.518 -8.533 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 7.185 -7.762 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.852 -8.533 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.519 -7.762 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.185 -8.533 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.852 -7.762 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.519 -8.533 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.814 -7.762 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.147 -8.533 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.480 -7.762 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.480 -9.302 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.813 -8.531 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 28.036 -11.374 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 28.036 -12.814 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 26.703 -10.603 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 25.370 -11.374 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 24.037 -10.603 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 22.704 -11.374 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 21.371 -10.603 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.038 -11.374 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 18.705 -10.603 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 17.372 -11.374 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 16.038 -10.603 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 14.705 -11.374 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.372 -10.603 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.039 -11.374 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.039 -9.834 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.706 -10.605 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 32 CONECT 6 2 58 CONECT 7 2 CONECT 8 4 9 10 11 CONECT 9 8 CONECT 10 8 12 CONECT 11 8 CONECT 12 10 13 14 15 CONECT 13 12 CONECT 14 12 23 CONECT 15 12 CONECT 16 17 22 20 CONECT 17 16 18 21 CONECT 18 19 17 27 CONECT 19 18 20 CONECT 20 19 16 23 CONECT 21 17 CONECT 22 16 CONECT 23 14 20 CONECT 24 25 26 CONECT 25 24 27 31 CONECT 26 24 28 30 CONECT 27 18 25 29 CONECT 28 26 29 CONECT 29 27 28 CONECT 30 26 CONECT 31 25 CONECT 32 5 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 CONECT 58 6 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 MASTER 0 0 0 0 0 0 0 0 73 0 148 0 END 3D PDB for HMDB0116135 (CDP-DG(a-25:0/a-15:0))COMPND HMDB0116135 HETATM 1 C1 UNL 1 0.359 -8.447 -8.275 1.00 0.00 C HETATM 2 C2 UNL 1 1.256 -7.319 -7.834 1.00 0.00 C HETATM 3 C3 UNL 1 1.275 -7.214 -6.307 1.00 0.00 C HETATM 4 C4 UNL 1 1.782 -8.504 -5.746 1.00 0.00 C HETATM 5 C5 UNL 1 2.159 -6.056 -5.969 1.00 0.00 C HETATM 6 C6 UNL 1 2.330 -5.781 -4.522 1.00 0.00 C HETATM 7 C7 UNL 1 1.005 -5.464 -3.827 1.00 0.00 C HETATM 8 C8 UNL 1 1.352 -5.222 -2.379 1.00 0.00 C HETATM 9 C9 UNL 1 0.120 -4.893 -1.587 1.00 0.00 C HETATM 10 C10 UNL 1 -0.928 -5.947 -1.589 1.00 0.00 C HETATM 11 C11 UNL 1 -2.123 -5.529 -0.791 1.00 0.00 C HETATM 12 C12 UNL 1 -1.745 -5.300 0.641 1.00 0.00 C HETATM 13 C13 UNL 1 -2.926 -4.881 1.510 1.00 0.00 C HETATM 14 C14 UNL 1 -3.527 -3.587 0.997 1.00 0.00 C HETATM 15 C15 UNL 1 -4.674 -3.178 1.920 1.00 0.00 C HETATM 16 C16 UNL 1 -5.213 -1.894 1.361 1.00 0.00 C HETATM 17 C17 UNL 1 -6.334 -1.285 2.140 1.00 0.00 C HETATM 18 C18 UNL 1 -5.922 -0.957 3.563 1.00 0.00 C HETATM 19 C19 UNL 1 -7.065 -0.314 4.311 1.00 0.00 C HETATM 20 C20 UNL 1 -6.676 0.024 5.709 1.00 0.00 C HETATM 21 C21 UNL 1 -6.291 -1.172 6.552 1.00 0.00 C HETATM 22 C22 UNL 1 -5.883 -0.734 7.941 1.00 0.00 C HETATM 23 C23 UNL 1 -4.676 0.186 7.904 1.00 0.00 C HETATM 24 C24 UNL 1 -3.560 -0.573 7.278 1.00 0.00 C HETATM 25 C25 UNL 1 -2.283 0.137 7.147 1.00 0.00 C HETATM 26 O1 UNL 1 -1.384 -0.483 6.497 1.00 0.00 O HETATM 27 O2 UNL 1 -1.973 1.378 7.647 1.00 0.00 O HETATM 28 C26 UNL 1 -0.700 1.936 7.420 1.00 0.00 C HETATM 29 C27 UNL 1 -0.441 2.206 5.966 1.00 0.00 C HETATM 30 C28 UNL 1 0.994 2.695 5.716 1.00 0.00 C HETATM 31 O3 UNL 1 1.255 2.711 4.371 1.00 0.00 O HETATM 32 P1 UNL 1 2.775 3.190 3.917 1.00 0.00 P HETATM 33 O4 UNL 1 2.762 4.618 3.396 1.00 0.00 O HETATM 34 O5 UNL 1 3.743 3.241 5.325 1.00 0.00 O HETATM 35 O6 UNL 1 3.499 2.142 2.822 1.00 0.00 O HETATM 36 P2 UNL 1 2.760 0.657 2.861 1.00 0.00 P HETATM 37 O7 UNL 1 1.855 0.573 4.065 1.00 0.00 O HETATM 38 O8 UNL 1 3.872 -0.617 2.992 1.00 0.00 O HETATM 39 O9 UNL 1 1.777 0.343 1.514 1.00 0.00 O HETATM 40 C29 UNL 1 2.270 0.978 0.367 1.00 0.00 C HETATM 41 C30 UNL 1 1.386 0.697 -0.828 1.00 0.00 C HETATM 42 O10 UNL 1 1.919 1.365 -1.915 1.00 0.00 O HETATM 43 C31 UNL 1 2.531 0.496 -2.766 1.00 0.00 C HETATM 44 N1 UNL 1 3.957 0.719 -2.895 1.00 0.00 N HETATM 45 C32 UNL 1 4.541 1.722 -2.251 1.00 0.00 C HETATM 46 C33 UNL 1 5.879 1.946 -2.364 1.00 0.00 C HETATM 47 C34 UNL 1 6.634 1.108 -3.166 1.00 0.00 C HETATM 48 N2 UNL 1 8.026 1.318 -3.297 1.00 0.00 N HETATM 49 N3 UNL 1 5.986 0.109 -3.793 1.00 0.00 N HETATM 50 C35 UNL 1 4.667 -0.103 -3.675 1.00 0.00 C HETATM 51 O11 UNL 1 4.121 -1.075 -4.303 1.00 0.00 O HETATM 52 C36 UNL 1 2.237 -0.905 -2.343 1.00 0.00 C HETATM 53 O12 UNL 1 1.610 -1.577 -3.411 1.00 0.00 O HETATM 54 C37 UNL 1 1.293 -0.743 -1.175 1.00 0.00 C HETATM 55 O13 UNL 1 1.647 -1.605 -0.142 1.00 0.00 O HETATM 56 O14 UNL 1 -1.323 3.111 5.392 1.00 0.00 O HETATM 57 C38 UNL 1 -2.131 2.936 4.301 1.00 0.00 C HETATM 58 O15 UNL 1 -2.075 1.821 3.723 1.00 0.00 O HETATM 59 C39 UNL 1 -3.040 4.001 3.806 1.00 0.00 C HETATM 60 C40 UNL 1 -3.766 3.648 2.549 1.00 0.00 C HETATM 61 C41 UNL 1 -2.852 3.395 1.387 1.00 0.00 C HETATM 62 C42 UNL 1 -1.998 4.625 1.077 1.00 0.00 C HETATM 63 C43 UNL 1 -1.119 4.259 -0.113 1.00 0.00 C HETATM 64 C44 UNL 1 -0.227 5.420 -0.495 1.00 0.00 C HETATM 65 C45 UNL 1 0.668 5.110 -1.663 1.00 0.00 C HETATM 66 C46 UNL 1 -0.140 4.774 -2.869 1.00 0.00 C HETATM 67 C47 UNL 1 0.706 4.463 -4.079 1.00 0.00 C HETATM 68 C48 UNL 1 1.598 5.613 -4.482 1.00 0.00 C HETATM 69 C49 UNL 1 2.395 5.185 -5.696 1.00 0.00 C HETATM 70 C50 UNL 1 1.503 4.827 -6.854 1.00 0.00 C HETATM 71 C51 UNL 1 3.365 6.298 -6.090 1.00 0.00 C HETATM 72 C52 UNL 1 4.181 5.916 -7.301 1.00 0.00 C HETATM 73 H1 UNL 1 0.933 -9.267 -8.775 1.00 0.00 H HETATM 74 H2 UNL 1 -0.145 -8.904 -7.373 1.00 0.00 H HETATM 75 H3 UNL 1 -0.441 -8.051 -8.896 1.00 0.00 H HETATM 76 H4 UNL 1 0.924 -6.384 -8.314 1.00 0.00 H HETATM 77 H5 UNL 1 2.300 -7.592 -8.135 1.00 0.00 H HETATM 78 H6 UNL 1 0.238 -7.055 -6.002 1.00 0.00 H HETATM 79 H7 UNL 1 2.848 -8.442 -5.486 1.00 0.00 H HETATM 80 H8 UNL 1 1.639 -9.337 -6.470 1.00 0.00 H HETATM 81 H9 UNL 1 1.233 -8.816 -4.816 1.00 0.00 H HETATM 82 H10 UNL 1 3.159 -6.244 -6.419 1.00 0.00 H HETATM 83 H11 UNL 1 1.736 -5.158 -6.466 1.00 0.00 H HETATM 84 H12 UNL 1 3.021 -4.910 -4.425 1.00 0.00 H HETATM 85 H13 UNL 1 2.838 -6.632 -4.018 1.00 0.00 H HETATM 86 H14 UNL 1 0.327 -6.304 -3.977 1.00 0.00 H HETATM 87 H15 UNL 1 0.649 -4.515 -4.257 1.00 0.00 H HETATM 88 H16 UNL 1 1.944 -6.053 -1.950 1.00 0.00 H HETATM 89 H17 UNL 1 1.990 -4.292 -2.371 1.00 0.00 H HETATM 90 H18 UNL 1 0.468 -4.632 -0.544 1.00 0.00 H HETATM 91 H19 UNL 1 -0.266 -3.908 -1.979 1.00 0.00 H HETATM 92 H20 UNL 1 -1.247 -6.240 -2.616 1.00 0.00 H HETATM 93 H21 UNL 1 -0.486 -6.885 -1.154 1.00 0.00 H HETATM 94 H22 UNL 1 -2.564 -4.599 -1.258 1.00 0.00 H HETATM 95 H23 UNL 1 -2.910 -6.323 -0.855 1.00 0.00 H HETATM 96 H24 UNL 1 -1.347 -6.261 1.025 1.00 0.00 H HETATM 97 H25 UNL 1 -0.952 -4.517 0.709 1.00 0.00 H HETATM 98 H26 UNL 1 -3.699 -5.660 1.522 1.00 0.00 H HETATM 99 H27 UNL 1 -2.525 -4.691 2.523 1.00 0.00 H HETATM 100 H28 UNL 1 -2.763 -2.791 1.072 1.00 0.00 H HETATM 101 H29 UNL 1 -3.892 -3.659 -0.040 1.00 0.00 H HETATM 102 H30 UNL 1 -4.308 -3.103 2.960 1.00 0.00 H HETATM 103 H31 UNL 1 -5.442 -3.978 1.800 1.00 0.00 H HETATM 104 H32 UNL 1 -4.384 -1.181 1.153 1.00 0.00 H HETATM 105 H33 UNL 1 -5.631 -2.148 0.347 1.00 0.00 H HETATM 106 H34 UNL 1 -6.587 -0.326 1.659 1.00 0.00 H HETATM 107 H35 UNL 1 -7.213 -1.943 2.106 1.00 0.00 H HETATM 108 H36 UNL 1 -5.582 -1.898 4.029 1.00 0.00 H HETATM 109 H37 UNL 1 -5.100 -0.204 3.511 1.00 0.00 H HETATM 110 H38 UNL 1 -7.969 -0.955 4.291 1.00 0.00 H HETATM 111 H39 UNL 1 -7.284 0.649 3.789 1.00 0.00 H HETATM 112 H40 UNL 1 -7.572 0.479 6.206 1.00 0.00 H HETATM 113 H41 UNL 1 -5.872 0.793 5.694 1.00 0.00 H HETATM 114 H42 UNL 1 -5.602 -1.869 6.070 1.00 0.00 H HETATM 115 H43 UNL 1 -7.256 -1.756 6.670 1.00 0.00 H HETATM 116 H44 UNL 1 -5.591 -1.624 8.531 1.00 0.00 H HETATM 117 H45 UNL 1 -6.766 -0.216 8.382 1.00 0.00 H HETATM 118 H46 UNL 1 -4.873 1.169 7.485 1.00 0.00 H HETATM 119 H47 UNL 1 -4.395 0.345 8.989 1.00 0.00 H HETATM 120 H48 UNL 1 -3.860 -0.882 6.254 1.00 0.00 H HETATM 121 H49 UNL 1 -3.364 -1.460 7.938 1.00 0.00 H HETATM 122 H50 UNL 1 0.046 1.146 7.734 1.00 0.00 H HETATM 123 H51 UNL 1 -0.505 2.830 8.054 1.00 0.00 H HETATM 124 H52 UNL 1 -0.459 1.209 5.421 1.00 0.00 H HETATM 125 H53 UNL 1 1.725 2.088 6.265 1.00 0.00 H HETATM 126 H54 UNL 1 1.107 3.741 6.089 1.00 0.00 H HETATM 127 H55 UNL 1 4.688 3.271 5.041 1.00 0.00 H HETATM 128 H56 UNL 1 3.384 -1.377 3.391 1.00 0.00 H HETATM 129 H57 UNL 1 3.296 0.666 0.133 1.00 0.00 H HETATM 130 H58 UNL 1 2.213 2.065 0.567 1.00 0.00 H HETATM 131 H59 UNL 1 0.350 1.079 -0.665 1.00 0.00 H HETATM 132 H60 UNL 1 2.100 0.698 -3.795 1.00 0.00 H HETATM 133 H61 UNL 1 3.935 2.366 -1.632 1.00 0.00 H HETATM 134 H62 UNL 1 6.389 2.773 -1.840 1.00 0.00 H HETATM 135 H63 UNL 1 8.638 0.535 -3.551 1.00 0.00 H HETATM 136 H64 UNL 1 8.415 2.256 -3.135 1.00 0.00 H HETATM 137 H65 UNL 1 3.111 -1.467 -1.990 1.00 0.00 H HETATM 138 H66 UNL 1 0.906 -1.032 -3.818 1.00 0.00 H HETATM 139 H67 UNL 1 0.252 -0.992 -1.521 1.00 0.00 H HETATM 140 H68 UNL 1 2.463 -2.132 -0.336 1.00 0.00 H HETATM 141 H69 UNL 1 -3.742 4.265 4.630 1.00 0.00 H HETATM 142 H70 UNL 1 -2.413 4.913 3.619 1.00 0.00 H HETATM 143 H71 UNL 1 -4.599 4.338 2.325 1.00 0.00 H HETATM 144 H72 UNL 1 -4.280 2.662 2.760 1.00 0.00 H HETATM 145 H73 UNL 1 -3.460 3.234 0.460 1.00 0.00 H HETATM 146 H74 UNL 1 -2.265 2.493 1.527 1.00 0.00 H HETATM 147 H75 UNL 1 -2.606 5.510 0.912 1.00 0.00 H HETATM 148 H76 UNL 1 -1.295 4.833 1.923 1.00 0.00 H HETATM 149 H77 UNL 1 -0.492 3.422 0.193 1.00 0.00 H HETATM 150 H78 UNL 1 -1.772 3.922 -0.943 1.00 0.00 H HETATM 151 H79 UNL 1 0.353 5.712 0.389 1.00 0.00 H HETATM 152 H80 UNL 1 -0.915 6.275 -0.742 1.00 0.00 H HETATM 153 H81 UNL 1 1.350 5.946 -1.873 1.00 0.00 H HETATM 154 H82 UNL 1 1.284 4.216 -1.426 1.00 0.00 H HETATM 155 H83 UNL 1 -0.822 5.619 -3.081 1.00 0.00 H HETATM 156 H84 UNL 1 -0.752 3.882 -2.668 1.00 0.00 H HETATM 157 H85 UNL 1 1.329 3.562 -3.906 1.00 0.00 H HETATM 158 H86 UNL 1 0.026 4.252 -4.931 1.00 0.00 H HETATM 159 H87 UNL 1 0.954 6.456 -4.804 1.00 0.00 H HETATM 160 H88 UNL 1 2.310 5.895 -3.691 1.00 0.00 H HETATM 161 H89 UNL 1 3.034 4.289 -5.486 1.00 0.00 H HETATM 162 H90 UNL 1 1.119 3.794 -6.703 1.00 0.00 H HETATM 163 H91 UNL 1 2.135 4.777 -7.764 1.00 0.00 H HETATM 164 H92 UNL 1 0.705 5.557 -7.030 1.00 0.00 H HETATM 165 H93 UNL 1 2.819 7.231 -6.325 1.00 0.00 H HETATM 166 H94 UNL 1 4.053 6.441 -5.238 1.00 0.00 H HETATM 167 H95 UNL 1 3.798 6.424 -8.220 1.00 0.00 H HETATM 168 H96 UNL 1 4.178 4.829 -7.511 1.00 0.00 H HETATM 169 H97 UNL 1 5.236 6.202 -7.138 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 76 77 CONECT 3 4 5 78 CONECT 4 79 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 22 114 115 CONECT 22 23 116 117 CONECT 23 24 118 119 CONECT 24 25 120 121 CONECT 25 26 26 27 CONECT 27 28 CONECT 28 29 122 123 CONECT 29 30 56 124 CONECT 30 31 125 126 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 127 CONECT 35 36 CONECT 36 37 37 38 39 CONECT 38 128 CONECT 39 40 CONECT 40 41 129 130 CONECT 41 42 54 131 CONECT 42 43 CONECT 43 44 52 132 CONECT 44 45 50 CONECT 45 46 46 133 CONECT 46 47 134 CONECT 47 48 49 49 CONECT 48 135 136 CONECT 49 50 CONECT 50 51 51 CONECT 52 53 54 137 CONECT 53 138 CONECT 54 55 139 CONECT 55 140 CONECT 56 57 CONECT 57 58 58 59 CONECT 59 60 141 142 CONECT 60 61 143 144 CONECT 61 62 145 146 CONECT 62 63 147 148 CONECT 63 64 149 150 CONECT 64 65 151 152 CONECT 65 66 153 154 CONECT 66 67 155 156 CONECT 67 68 157 158 CONECT 68 69 159 160 CONECT 69 70 71 161 CONECT 70 162 163 164 CONECT 71 72 165 166 CONECT 72 167 168 169 END SMILES for HMDB0116135 (CDP-DG(a-25:0/a-15:0))[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCC(C)CC INCHI for HMDB0116135 (CDP-DG(a-25:0/a-15:0))InChI=1S/C52H97N3O15P2/c1-5-42(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-47(56)65-39-44(68-48(57)36-32-28-24-20-19-22-26-30-34-43(4)6-2)40-66-71(61,62)70-72(63,64)67-41-45-49(58)50(59)51(69-45)55-38-37-46(53)54-52(55)60/h37-38,42-45,49-51,58-59H,5-36,39-41H2,1-4H3,(H,61,62)(H,63,64)(H2,53,54,60)/t42?,43?,44-,45-,49+,50?,51-/m1/s1 3D Structure for HMDB0116135 (CDP-DG(a-25:0/a-15:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H97N3O15P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1066.302 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1065.639493431 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(22-methyltetracosanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(22-methyltetracosanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCC(C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H97N3O15P2/c1-5-42(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-47(56)65-39-44(68-48(57)36-32-28-24-20-19-22-26-30-34-43(4)6-2)40-66-71(61,62)70-72(63,64)67-41-45-49(58)50(59)51(69-45)55-38-37-46(53)54-52(55)60/h37-38,42-45,49-51,58-59H,5-36,39-41H2,1-4H3,(H,61,62)(H,63,64)(H2,53,54,60)/t42?,43?,44-,45-,49+,50?,51-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WEMSQFWMBVOLGS-LJANHFSASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | CDP-glycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | CDP-diacylglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 74888289 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131822791 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
