Showing metabocard for CDP-DG(a-21:0/i-22:0) (HMDB0116131)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-09-09 07:09:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:26:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0116131 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(a-21:0/i-22:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(a-21:0/i-22:0) 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-21:0/i-22:0), in particular, consists of one chain of anteisoheneicosanoic acid at the C-1 position and one chain of isodocosanoic 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 HMDB0116131 (CDP-DG(a-21:0/i-22:0))
CDP-DG(a-21:0/i-22:0)
Mrv1652309161722292D
76 77 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
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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
0.9923 -4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -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
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10.7344 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
5.7354 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0213 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
M END
3D MOL for HMDB0116131 (CDP-DG(a-21:0/i-22:0))HMDB0116131
RDKit 3D
CDP-DG(a-21:0/i-22:0)
178179 0 0 0 0 0 0 0 0999 V2000
5.2356 -2.1515 -6.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 -3.4143 -7.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 -4.4584 -6.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -5.6875 -6.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 -4.0484 -4.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 -3.2054 -4.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -3.4596 -5.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 -3.3627 -6.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2892 -3.5705 -7.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -2.5730 -6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -1.1510 -6.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8380 -0.1894 -6.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 1.1979 -6.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 1.6761 -6.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 1.7233 -4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2423 0.4054 -3.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 0.5672 -2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -0.7771 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 -1.3227 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2577 2.3399 3.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 1.4148 3.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 1.7612 3.5959 P 0 0 0 0 0 5 0 0 0 0 0 0
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-6.0886 2.9162 4.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7176 0.0339 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4899 1.2330 -0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0
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-14.6215 2.2260 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.7031 2.5580 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1087 3.1916 2.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 3.9381 2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 3.6654 4.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 4.9686 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 5.5384 2.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 4.5494 3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 5.1546 4.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 4.0282 4.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 4.6588 5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1957 3.7948 5.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8172 2.6175 6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0341 1.8440 6.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8692 1.2892 5.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1568 0.2515 4.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1530 -0.1747 3.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8872 -1.2303 2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -1.2391 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4326 -1.2836 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -2.5054 3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9653 -2.6583 4.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 -2.7952 3.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 -2.9610 3.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5760 -4.1971 4.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 -3.0027 2.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -1.3185 -6.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2490 2.2424 -4.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4841 5.9467 3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 5.6404 5.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3041 3.6585 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5659 5.1716 6.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8359 3.4953 4.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 4.4388 6.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 2.9460 7.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 1.9045 5.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6106 2.5432 7.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 1.0186 7.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7806 0.8416 6.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2440 2.1034 5.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 0.7210 4.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8568 -0.5701 5.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5302 0.7502 3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1000 -0.4129 4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8614 -1.3790 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9186 -2.2549 3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8748 -2.1750 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8168 -0.3458 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -1.5251 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 -0.3385 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6002 -3.3752 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0586 -2.4781 4.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 -1.8834 4.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9737 -3.6358 4.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0418 -3.6884 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -1.9068 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -2.0817 4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 -4.4268 4.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 -3.9254 5.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 -5.0423 4.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -3.9432 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -2.8027 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 -2.1110 3.0347 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 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
28 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 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 1 0
43 45 2 0
45 46 1 0
46 47 2 0
39 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
25 52 1 0
52 53 1 0
53 54 2 0
53 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
72 73 1 0
73 74 1 0
73 75 1 0
50 37 1 0
46 40 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
2 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 0
6 88 1 0
7 89 1 0
7 90 1 0
8 91 1 0
8 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
10 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 0
13102 1 0
14103 1 0
14104 1 0
15105 1 0
15106 1 0
16107 1 0
16108 1 0
17109 1 0
17110 1 0
18111 1 0
18112 1 0
19113 1 0
19114 1 0
20115 1 0
20116 1 0
24117 1 0
24118 1 0
25119 1 1
26120 1 0
26121 1 0
30122 1 0
34123 1 0
36124 1 0
36125 1 0
37126 1 6
39127 1 1
41128 1 0
42129 1 0
44130 1 0
44131 1 0
48132 1 0
49133 1 0
50134 1 6
51135 1 0
55136 1 0
55137 1 0
56138 1 0
56139 1 0
57140 1 0
57141 1 0
58142 1 0
58143 1 0
59144 1 0
59145 1 0
60146 1 0
60147 1 0
61148 1 0
61149 1 0
62150 1 0
62151 1 0
63152 1 0
63153 1 0
64154 1 0
64155 1 0
65156 1 0
65157 1 0
66158 1 0
66159 1 0
67160 1 0
67161 1 0
68162 1 0
68163 1 0
69164 1 0
69165 1 0
70166 1 0
70167 1 0
71168 1 0
71169 1 0
72170 1 0
72171 1 0
73172 1 0
74173 1 0
74174 1 0
74175 1 0
75176 1 0
75177 1 0
75178 1 0
M END
3D SDF for HMDB0116131 (CDP-DG(a-21:0/i-22:0))
CDP-DG(a-21:0/i-22:0)
Mrv1652309161722292D
76 77 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
0.9923 -4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -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
5.7354 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0213 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -5.2681 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
50 52 1 0 0 0 0
52 53 1 0 0 0 0
54 6 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
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
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0116131
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C55H103N3O15P2/c1-5-46(4)37-33-29-25-21-17-13-10-11-14-18-22-26-30-34-38-50(59)68-42-47(71-51(60)39-35-31-27-23-19-15-9-7-6-8-12-16-20-24-28-32-36-45(2)3)43-69-74(64,65)73-75(66,67)70-44-48-52(61)53(62)54(72-48)58-41-40-49(56)57-55(58)63/h40-41,45-48,52-54,61-62H,5-39,42-44H2,1-4H3,(H,64,65)(H,66,67)(H2,56,57,63)/t46?,47-,48-,52+,53?,54-/m1/s1
> <INCHI_KEY>
OSKOCYBTKPXXPL-PKQUYUGRSA-N
> <FORMULA>
C55H103N3O15P2
> <MOLECULAR_WEIGHT>
1108.383
> <EXACT_MASS>
1107.686443625
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
127.59102225690424
> <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)-2-[(20-methylhenicosanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
7.76
> <JCHEM_LOGP>
14.13190595633333
> <ALOGPS_LOGS>
-6.29
> <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>
290.7167
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.64e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(20-methylhenicosanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0116131 (CDP-DG(a-21:0/i-22:0))HMDB0116131
RDKit 3D
CDP-DG(a-21:0/i-22:0)
178179 0 0 0 0 0 0 0 0999 V2000
5.2356 -2.1515 -6.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 -3.4143 -7.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 -4.4584 -6.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -5.6875 -6.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 -4.0484 -4.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 -3.2054 -4.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -3.4596 -5.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 -3.3627 -6.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2892 -3.5705 -7.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -2.5730 -6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -1.1510 -6.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8380 -0.1894 -6.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 1.1979 -6.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 1.6761 -6.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 1.7233 -4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2423 0.4054 -3.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 0.5672 -2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -0.7771 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 -1.3227 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -0.3640 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -0.2217 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 -1.0946 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 0.8153 1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 0.8734 2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 2.1882 3.1684 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2577 2.3399 3.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 1.4148 3.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 1.7612 3.5959 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.8191 2.4029 2.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0886 2.9162 4.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5893 0.4055 3.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 -0.5493 2.3789 P 0 0 0 0 0 5 0 0 0 0 0 0
-6.4753 -1.9841 2.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 -0.1073 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8943 -0.2939 1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8436 -1.3028 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0415 -1.0898 0.6696 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7243 0.1099 0.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7176 0.0339 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4899 1.2330 -0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.8001 1.1299 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6215 2.2260 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0542 3.4689 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8983 4.6050 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7308 3.5646 -0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9553 2.4748 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7031 2.5580 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0085 -0.3733 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8233 0.6902 -2.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6719 -0.8599 -0.7829 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7953 0.2222 -0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 3.1916 2.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 3.9381 2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 3.6654 4.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 4.9686 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 5.5384 2.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 4.5494 3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 5.1546 4.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 4.0282 4.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 4.6588 5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1957 3.7948 5.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8172 2.6175 6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0341 1.8440 6.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8692 1.2892 5.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1568 0.2515 4.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1530 -0.1747 3.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8872 -1.2303 2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -1.2391 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4326 -1.2836 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -2.5054 3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9653 -2.6583 4.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 -2.7952 3.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 -2.9610 3.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5760 -4.1971 4.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 -3.0027 2.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -1.3185 -6.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5411 -2.2392 -5.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1415 -1.7771 -7.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 -3.1930 -7.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4665 -3.8289 -7.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 -4.8490 -5.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 -6.5661 -6.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -5.5078 -8.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -6.0365 -6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 -3.6400 -4.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 -5.0336 -4.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 -3.0990 -3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -2.1004 -4.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 -4.4762 -4.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 -2.7613 -4.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 -2.3733 -7.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 -4.1232 -7.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2586 -3.5633 -8.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5860 -4.5793 -6.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 -2.7499 -7.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 -2.7776 -5.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 -0.8948 -6.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 -1.0459 -8.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 -0.5008 -5.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -0.2934 -6.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 1.9391 -6.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 1.3086 -7.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 2.7461 -6.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 1.0725 -6.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 2.4331 -4.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 2.2424 -4.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 0.1096 -3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 -0.3630 -4.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 0.8747 -2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 1.3443 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 -1.5234 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -0.6399 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 -1.5819 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7272 -2.2594 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7791 0.5966 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 -0.8049 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 0.9116 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 0.0559 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 2.2112 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5819 2.2568 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 3.3589 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 3.7960 4.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 0.0086 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1144 -1.4861 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3569 -2.2420 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7693 -1.8968 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3811 -0.8101 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2484 0.1256 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6924 2.0844 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5676 5.5911 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9022 4.5215 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5943 -1.2039 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6853 1.0981 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3087 -1.7617 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9748 0.7701 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 4.5964 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 5.7914 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 5.9778 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 6.4072 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 3.7032 3.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 4.2005 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 5.9467 3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 5.6404 5.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 3.2393 4.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 3.6585 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4632 5.5246 4.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5659 5.1716 6.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8359 3.4953 4.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 4.4388 6.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 2.9460 7.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 1.9045 5.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6106 2.5432 7.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 1.0186 7.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7806 0.8416 6.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2440 2.1034 5.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 0.7210 4.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8568 -0.5701 5.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5302 0.7502 3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1000 -0.4129 4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8614 -1.3790 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9186 -2.2549 3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8748 -2.1750 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8168 -0.3458 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -1.5251 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 -0.3385 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6002 -3.3752 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0586 -2.4781 4.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 -1.8834 4.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9737 -3.6358 4.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0418 -3.6884 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -1.9068 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -2.0817 4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 -4.4268 4.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 -3.9254 5.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 -5.0423 4.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -3.9432 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -2.8027 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 -2.1110 3.0347 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 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
28 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 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 1 0
43 45 2 0
45 46 1 0
46 47 2 0
39 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
25 52 1 0
52 53 1 0
53 54 2 0
53 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
72 73 1 0
73 74 1 0
73 75 1 0
50 37 1 0
46 40 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
2 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 0
6 88 1 0
7 89 1 0
7 90 1 0
8 91 1 0
8 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
10 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 0
13102 1 0
14103 1 0
14104 1 0
15105 1 0
15106 1 0
16107 1 0
16108 1 0
17109 1 0
17110 1 0
18111 1 0
18112 1 0
19113 1 0
19114 1 0
20115 1 0
20116 1 0
24117 1 0
24118 1 0
25119 1 1
26120 1 0
26121 1 0
30122 1 0
34123 1 0
36124 1 0
36125 1 0
37126 1 6
39127 1 1
41128 1 0
42129 1 0
44130 1 0
44131 1 0
48132 1 0
49133 1 0
50134 1 6
51135 1 0
55136 1 0
55137 1 0
56138 1 0
56139 1 0
57140 1 0
57141 1 0
58142 1 0
58143 1 0
59144 1 0
59145 1 0
60146 1 0
60147 1 0
61148 1 0
61149 1 0
62150 1 0
62151 1 0
63152 1 0
63153 1 0
64154 1 0
64155 1 0
65156 1 0
65157 1 0
66158 1 0
66159 1 0
67160 1 0
67161 1 0
68162 1 0
68163 1 0
69164 1 0
69165 1 0
70166 1 0
70167 1 0
71168 1 0
71169 1 0
72170 1 0
72171 1 0
73172 1 0
74173 1 0
74174 1 0
74175 1 0
75176 1 0
75177 1 0
75178 1 0
M END
PDB for HMDB0116131 (CDP-DG(a-21:0/i-22:0))HEADER PROTEIN 16-SEP-17 NONE TITLE NULL COMPND MOLECULE: CDP-DG(a-21:0/i-22:0) 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 1.852 -9.302 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.519 -8.531 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 28.036 -11.374 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 28.036 -12.814 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 26.703 -10.603 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 25.370 -11.374 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 24.037 -10.603 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 22.704 -11.374 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 21.371 -10.603 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 20.038 -11.374 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.705 -10.603 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 17.372 -11.374 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.038 -10.603 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.705 -11.374 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 13.372 -10.603 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 12.039 -11.374 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 10.706 -10.603 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 9.373 -11.374 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.040 -10.603 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.707 -11.374 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.374 -10.603 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.041 -11.374 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.708 -10.603 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 1.375 -11.374 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.375 -9.834 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 54 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 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 CONECT 54 6 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 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 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 MASTER 0 0 0 0 0 0 0 0 76 0 154 0 END 3D PDB for HMDB0116131 (CDP-DG(a-21:0/i-22:0))COMPND HMDB0116131 HETATM 1 C1 UNL 1 5.236 -2.151 -6.684 1.00 0.00 C HETATM 2 C2 UNL 1 4.690 -3.414 -7.281 1.00 0.00 C HETATM 3 C3 UNL 1 4.322 -4.458 -6.286 1.00 0.00 C HETATM 4 C4 UNL 1 3.788 -5.688 -6.942 1.00 0.00 C HETATM 5 C5 UNL 1 3.803 -4.048 -4.990 1.00 0.00 C HETATM 6 C6 UNL 1 2.663 -3.205 -4.741 1.00 0.00 C HETATM 7 C7 UNL 1 1.294 -3.460 -5.222 1.00 0.00 C HETATM 8 C8 UNL 1 1.145 -3.363 -6.690 1.00 0.00 C HETATM 9 C9 UNL 1 -0.289 -3.570 -7.178 1.00 0.00 C HETATM 10 C10 UNL 1 -1.234 -2.573 -6.591 1.00 0.00 C HETATM 11 C11 UNL 1 -0.844 -1.151 -6.900 1.00 0.00 C HETATM 12 C12 UNL 1 -1.838 -0.189 -6.278 1.00 0.00 C HETATM 13 C13 UNL 1 -1.405 1.198 -6.540 1.00 0.00 C HETATM 14 C14 UNL 1 -0.088 1.676 -6.120 1.00 0.00 C HETATM 15 C15 UNL 1 0.255 1.723 -4.689 1.00 0.00 C HETATM 16 C16 UNL 1 0.242 0.405 -3.983 1.00 0.00 C HETATM 17 C17 UNL 1 0.713 0.567 -2.528 1.00 0.00 C HETATM 18 C18 UNL 1 0.665 -0.777 -1.824 1.00 0.00 C HETATM 19 C19 UNL 1 -0.754 -1.323 -1.809 1.00 0.00 C HETATM 20 C20 UNL 1 -1.675 -0.364 -1.072 1.00 0.00 C HETATM 21 C21 UNL 1 -1.289 -0.222 0.344 1.00 0.00 C HETATM 22 O1 UNL 1 -0.541 -1.095 0.852 1.00 0.00 O HETATM 23 O2 UNL 1 -1.688 0.815 1.174 1.00 0.00 O HETATM 24 C22 UNL 1 -1.283 0.873 2.533 1.00 0.00 C HETATM 25 C23 UNL 1 -1.778 2.188 3.168 1.00 0.00 C HETATM 26 C24 UNL 1 -3.258 2.340 3.089 1.00 0.00 C HETATM 27 O3 UNL 1 -3.964 1.415 3.821 1.00 0.00 O HETATM 28 P1 UNL 1 -5.626 1.761 3.596 1.00 0.00 P HETATM 29 O4 UNL 1 -5.819 2.403 2.217 1.00 0.00 O HETATM 30 O5 UNL 1 -6.089 2.916 4.741 1.00 0.00 O HETATM 31 O6 UNL 1 -6.589 0.405 3.784 1.00 0.00 O HETATM 32 P2 UNL 1 -6.555 -0.549 2.379 1.00 0.00 P HETATM 33 O7 UNL 1 -6.475 -1.984 2.834 1.00 0.00 O HETATM 34 O8 UNL 1 -5.134 -0.107 1.536 1.00 0.00 O HETATM 35 O9 UNL 1 -7.894 -0.294 1.403 1.00 0.00 O HETATM 36 C25 UNL 1 -8.844 -1.303 1.537 1.00 0.00 C HETATM 37 C26 UNL 1 -10.041 -1.090 0.670 1.00 0.00 C HETATM 38 O10 UNL 1 -10.724 0.110 0.941 1.00 0.00 O HETATM 39 C27 UNL 1 -11.718 0.034 -0.057 1.00 0.00 C HETATM 40 N1 UNL 1 -12.490 1.233 -0.180 1.00 0.00 N HETATM 41 C28 UNL 1 -13.800 1.130 -0.389 1.00 0.00 C HETATM 42 C29 UNL 1 -14.622 2.226 -0.521 1.00 0.00 C HETATM 43 C30 UNL 1 -14.054 3.469 -0.430 1.00 0.00 C HETATM 44 N2 UNL 1 -14.898 4.605 -0.569 1.00 0.00 N HETATM 45 N3 UNL 1 -12.731 3.565 -0.218 1.00 0.00 N HETATM 46 C31 UNL 1 -11.955 2.475 -0.094 1.00 0.00 C HETATM 47 O11 UNL 1 -10.703 2.558 0.107 1.00 0.00 O HETATM 48 C32 UNL 1 -11.008 -0.373 -1.330 1.00 0.00 C HETATM 49 O12 UNL 1 -10.823 0.690 -2.212 1.00 0.00 O HETATM 50 C33 UNL 1 -9.672 -0.860 -0.783 1.00 0.00 C HETATM 51 O13 UNL 1 -8.795 0.222 -0.845 1.00 0.00 O HETATM 52 O14 UNL 1 -1.109 3.192 2.379 1.00 0.00 O HETATM 53 C34 UNL 1 -0.074 3.938 2.916 1.00 0.00 C HETATM 54 O15 UNL 1 0.216 3.665 4.126 1.00 0.00 O HETATM 55 C35 UNL 1 0.656 4.969 2.178 1.00 0.00 C HETATM 56 C36 UNL 1 1.801 5.538 2.955 1.00 0.00 C HETATM 57 C37 UNL 1 2.860 4.549 3.314 1.00 0.00 C HETATM 58 C38 UNL 1 3.983 5.155 4.105 1.00 0.00 C HETATM 59 C39 UNL 1 4.993 4.028 4.403 1.00 0.00 C HETATM 60 C40 UNL 1 6.075 4.659 5.203 1.00 0.00 C HETATM 61 C41 UNL 1 7.196 3.795 5.638 1.00 0.00 C HETATM 62 C42 UNL 1 6.817 2.617 6.490 1.00 0.00 C HETATM 63 C43 UNL 1 8.034 1.844 6.938 1.00 0.00 C HETATM 64 C44 UNL 1 8.869 1.289 5.856 1.00 0.00 C HETATM 65 C45 UNL 1 8.157 0.251 4.973 1.00 0.00 C HETATM 66 C46 UNL 1 9.153 -0.175 3.951 1.00 0.00 C HETATM 67 C47 UNL 1 8.887 -1.230 2.994 1.00 0.00 C HETATM 68 C48 UNL 1 7.808 -1.239 2.015 1.00 0.00 C HETATM 69 C49 UNL 1 6.433 -1.284 2.604 1.00 0.00 C HETATM 70 C50 UNL 1 6.311 -2.505 3.494 1.00 0.00 C HETATM 71 C51 UNL 1 4.965 -2.658 4.113 1.00 0.00 C HETATM 72 C52 UNL 1 3.863 -2.795 3.079 1.00 0.00 C HETATM 73 C53 UNL 1 2.550 -2.961 3.818 1.00 0.00 C HETATM 74 C54 UNL 1 2.576 -4.197 4.696 1.00 0.00 C HETATM 75 C55 UNL 1 1.435 -3.003 2.812 1.00 0.00 C HETATM 76 H1 UNL 1 4.482 -1.318 -6.816 1.00 0.00 H HETATM 77 H2 UNL 1 5.541 -2.239 -5.628 1.00 0.00 H HETATM 78 H3 UNL 1 6.141 -1.777 -7.241 1.00 0.00 H HETATM 79 H4 UNL 1 3.830 -3.193 -7.990 1.00 0.00 H HETATM 80 H5 UNL 1 5.467 -3.829 -7.958 1.00 0.00 H HETATM 81 H6 UNL 1 5.429 -4.849 -5.988 1.00 0.00 H HETATM 82 H7 UNL 1 4.482 -6.566 -6.942 1.00 0.00 H HETATM 83 H8 UNL 1 3.478 -5.508 -8.013 1.00 0.00 H HETATM 84 H9 UNL 1 2.920 -6.037 -6.324 1.00 0.00 H HETATM 85 H10 UNL 1 4.675 -3.640 -4.326 1.00 0.00 H HETATM 86 H11 UNL 1 3.617 -5.034 -4.404 1.00 0.00 H HETATM 87 H12 UNL 1 2.536 -3.099 -3.582 1.00 0.00 H HETATM 88 H13 UNL 1 2.859 -2.100 -4.990 1.00 0.00 H HETATM 89 H14 UNL 1 0.908 -4.476 -4.856 1.00 0.00 H HETATM 90 H15 UNL 1 0.544 -2.761 -4.741 1.00 0.00 H HETATM 91 H16 UNL 1 1.531 -2.373 -7.032 1.00 0.00 H HETATM 92 H17 UNL 1 1.725 -4.123 -7.207 1.00 0.00 H HETATM 93 H18 UNL 1 -0.259 -3.563 -8.276 1.00 0.00 H HETATM 94 H19 UNL 1 -0.586 -4.579 -6.779 1.00 0.00 H HETATM 95 H20 UNL 1 -2.224 -2.750 -7.113 1.00 0.00 H HETATM 96 H21 UNL 1 -1.336 -2.778 -5.503 1.00 0.00 H HETATM 97 H22 UNL 1 0.193 -0.895 -6.714 1.00 0.00 H HETATM 98 H23 UNL 1 -0.976 -1.046 -8.021 1.00 0.00 H HETATM 99 H24 UNL 1 -2.185 -0.501 -5.320 1.00 0.00 H HETATM 100 H25 UNL 1 -2.801 -0.293 -6.954 1.00 0.00 H HETATM 101 H26 UNL 1 -2.194 1.939 -6.151 1.00 0.00 H HETATM 102 H27 UNL 1 -1.424 1.309 -7.688 1.00 0.00 H HETATM 103 H28 UNL 1 0.100 2.746 -6.508 1.00 0.00 H HETATM 104 H29 UNL 1 0.749 1.072 -6.639 1.00 0.00 H HETATM 105 H30 UNL 1 -0.501 2.433 -4.188 1.00 0.00 H HETATM 106 H31 UNL 1 1.249 2.242 -4.507 1.00 0.00 H HETATM 107 H32 UNL 1 -0.829 0.110 -3.888 1.00 0.00 H HETATM 108 H33 UNL 1 0.799 -0.363 -4.499 1.00 0.00 H HETATM 109 H34 UNL 1 1.769 0.875 -2.581 1.00 0.00 H HETATM 110 H35 UNL 1 0.153 1.344 -1.991 1.00 0.00 H HETATM 111 H36 UNL 1 1.302 -1.523 -2.299 1.00 0.00 H HETATM 112 H37 UNL 1 0.993 -0.640 -0.784 1.00 0.00 H HETATM 113 H38 UNL 1 -1.135 -1.582 -2.812 1.00 0.00 H HETATM 114 H39 UNL 1 -0.727 -2.259 -1.220 1.00 0.00 H HETATM 115 H40 UNL 1 -1.779 0.597 -1.617 1.00 0.00 H HETATM 116 H41 UNL 1 -2.712 -0.805 -1.061 1.00 0.00 H HETATM 117 H42 UNL 1 -0.182 0.912 2.578 1.00 0.00 H HETATM 118 H43 UNL 1 -1.732 0.056 3.118 1.00 0.00 H HETATM 119 H44 UNL 1 -1.336 2.211 4.165 1.00 0.00 H HETATM 120 H45 UNL 1 -3.582 2.257 2.016 1.00 0.00 H HETATM 121 H46 UNL 1 -3.506 3.359 3.471 1.00 0.00 H HETATM 122 H47 UNL 1 -6.284 3.796 4.321 1.00 0.00 H HETATM 123 H48 UNL 1 -5.363 0.009 0.583 1.00 0.00 H HETATM 124 H49 UNL 1 -9.114 -1.486 2.594 1.00 0.00 H HETATM 125 H50 UNL 1 -8.357 -2.242 1.187 1.00 0.00 H HETATM 126 H51 UNL 1 -10.769 -1.897 0.704 1.00 0.00 H HETATM 127 H52 UNL 1 -12.381 -0.810 0.292 1.00 0.00 H HETATM 128 H53 UNL 1 -14.248 0.126 -0.460 1.00 0.00 H HETATM 129 H54 UNL 1 -15.692 2.084 -0.694 1.00 0.00 H HETATM 130 H55 UNL 1 -14.568 5.591 -0.411 1.00 0.00 H HETATM 131 H56 UNL 1 -15.902 4.522 -0.836 1.00 0.00 H HETATM 132 H57 UNL 1 -11.594 -1.204 -1.777 1.00 0.00 H HETATM 133 H58 UNL 1 -11.685 1.098 -2.473 1.00 0.00 H HETATM 134 H59 UNL 1 -9.309 -1.762 -1.287 1.00 0.00 H HETATM 135 H60 UNL 1 -8.975 0.770 -1.668 1.00 0.00 H HETATM 136 H61 UNL 1 1.079 4.596 1.211 1.00 0.00 H HETATM 137 H62 UNL 1 -0.046 5.791 1.861 1.00 0.00 H HETATM 138 H63 UNL 1 1.379 5.978 3.910 1.00 0.00 H HETATM 139 H64 UNL 1 2.277 6.407 2.434 1.00 0.00 H HETATM 140 H65 UNL 1 2.465 3.703 3.903 1.00 0.00 H HETATM 141 H66 UNL 1 3.320 4.201 2.352 1.00 0.00 H HETATM 142 H67 UNL 1 4.484 5.947 3.504 1.00 0.00 H HETATM 143 H68 UNL 1 3.655 5.640 5.040 1.00 0.00 H HETATM 144 H69 UNL 1 4.452 3.239 4.980 1.00 0.00 H HETATM 145 H70 UNL 1 5.304 3.659 3.404 1.00 0.00 H HETATM 146 H71 UNL 1 6.463 5.525 4.584 1.00 0.00 H HETATM 147 H72 UNL 1 5.566 5.172 6.074 1.00 0.00 H HETATM 148 H73 UNL 1 7.836 3.495 4.774 1.00 0.00 H HETATM 149 H74 UNL 1 7.874 4.439 6.274 1.00 0.00 H HETATM 150 H75 UNL 1 6.285 2.946 7.405 1.00 0.00 H HETATM 151 H76 UNL 1 6.158 1.905 5.968 1.00 0.00 H HETATM 152 H77 UNL 1 8.611 2.543 7.615 1.00 0.00 H HETATM 153 H78 UNL 1 7.730 1.019 7.657 1.00 0.00 H HETATM 154 H79 UNL 1 9.781 0.842 6.311 1.00 0.00 H HETATM 155 H80 UNL 1 9.244 2.103 5.204 1.00 0.00 H HETATM 156 H81 UNL 1 7.234 0.721 4.587 1.00 0.00 H HETATM 157 H82 UNL 1 7.857 -0.570 5.647 1.00 0.00 H HETATM 158 H83 UNL 1 9.530 0.750 3.388 1.00 0.00 H HETATM 159 H84 UNL 1 10.100 -0.413 4.571 1.00 0.00 H HETATM 160 H85 UNL 1 9.861 -1.379 2.369 1.00 0.00 H HETATM 161 H86 UNL 1 8.919 -2.255 3.556 1.00 0.00 H HETATM 162 H87 UNL 1 7.875 -2.175 1.361 1.00 0.00 H HETATM 163 H88 UNL 1 7.817 -0.346 1.324 1.00 0.00 H HETATM 164 H89 UNL 1 5.674 -1.525 1.755 1.00 0.00 H HETATM 165 H90 UNL 1 6.164 -0.338 3.050 1.00 0.00 H HETATM 166 H91 UNL 1 6.600 -3.375 2.866 1.00 0.00 H HETATM 167 H92 UNL 1 7.059 -2.478 4.321 1.00 0.00 H HETATM 168 H93 UNL 1 4.746 -1.883 4.851 1.00 0.00 H HETATM 169 H94 UNL 1 4.974 -3.636 4.661 1.00 0.00 H HETATM 170 H95 UNL 1 4.042 -3.688 2.476 1.00 0.00 H HETATM 171 H96 UNL 1 3.758 -1.907 2.434 1.00 0.00 H HETATM 172 H97 UNL 1 2.476 -2.082 4.518 1.00 0.00 H HETATM 173 H98 UNL 1 1.548 -4.427 4.992 1.00 0.00 H HETATM 174 H99 UNL 1 3.138 -3.925 5.623 1.00 0.00 H HETATM 175 HA0 UNL 1 3.126 -5.042 4.236 1.00 0.00 H HETATM 176 HA1 UNL 1 0.847 -3.943 2.859 1.00 0.00 H HETATM 177 HA2 UNL 1 1.854 -2.803 1.808 1.00 0.00 H HETATM 178 HA3 UNL 1 0.779 -2.111 3.035 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 79 80 CONECT 3 4 5 81 CONECT 4 82 83 84 CONECT 5 6 85 86 CONECT 6 7 87 88 CONECT 7 8 89 90 CONECT 8 9 91 92 CONECT 9 10 93 94 CONECT 10 11 95 96 CONECT 11 12 97 98 CONECT 12 13 99 100 CONECT 13 14 101 102 CONECT 14 15 103 104 CONECT 15 16 105 106 CONECT 16 17 107 108 CONECT 17 18 109 110 CONECT 18 19 111 112 CONECT 19 20 113 114 CONECT 20 21 115 116 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 117 118 CONECT 25 26 52 119 CONECT 26 27 120 121 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 30 122 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 123 CONECT 35 36 CONECT 36 37 124 125 CONECT 37 38 50 126 CONECT 38 39 CONECT 39 40 48 127 CONECT 40 41 46 CONECT 41 42 42 128 CONECT 42 43 129 CONECT 43 44 45 45 CONECT 44 130 131 CONECT 45 46 CONECT 46 47 47 CONECT 48 49 50 132 CONECT 49 133 CONECT 50 51 134 CONECT 51 135 CONECT 52 53 CONECT 53 54 54 55 CONECT 55 56 136 137 CONECT 56 57 138 139 CONECT 57 58 140 141 CONECT 58 59 142 143 CONECT 59 60 144 145 CONECT 60 61 146 147 CONECT 61 62 148 149 CONECT 62 63 150 151 CONECT 63 64 152 153 CONECT 64 65 154 155 CONECT 65 66 156 157 CONECT 66 67 158 159 CONECT 67 68 160 161 CONECT 68 69 162 163 CONECT 69 70 164 165 CONECT 70 71 166 167 CONECT 71 72 168 169 CONECT 72 73 170 171 CONECT 73 74 75 172 CONECT 74 173 174 175 CONECT 75 176 177 178 END SMILES for HMDB0116131 (CDP-DG(a-21:0/i-22:0))[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCCCCCC(C)C INCHI for HMDB0116131 (CDP-DG(a-21:0/i-22:0))InChI=1S/C55H103N3O15P2/c1-5-46(4)37-33-29-25-21-17-13-10-11-14-18-22-26-30-34-38-50(59)68-42-47(71-51(60)39-35-31-27-23-19-15-9-7-6-8-12-16-20-24-28-32-36-45(2)3)43-69-74(64,65)73-75(66,67)70-44-48-52(61)53(62)54(72-48)58-41-40-49(56)57-55(58)63/h40-41,45-48,52-54,61-62H,5-39,42-44H2,1-4H3,(H,64,65)(H,66,67)(H2,56,57,63)/t46?,47-,48-,52+,53?,54-/m1/s1 3D Structure for HMDB0116131 (CDP-DG(a-21:0/i-22:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H103N3O15P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1108.383 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1107.686443625 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(20-methylhenicosanoyl)oxy]-3-[(18-methylicosanoyl)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)-2-[(20-methylhenicosanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCCCCCC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H103N3O15P2/c1-5-46(4)37-33-29-25-21-17-13-10-11-14-18-22-26-30-34-38-50(59)68-42-47(71-51(60)39-35-31-27-23-19-15-9-7-6-8-12-16-20-24-28-32-36-45(2)3)43-69-74(64,65)73-75(66,67)70-44-48-52(61)53(62)54(72-48)58-41-40-49(56)57-55(58)63/h40-41,45-48,52-54,61-62H,5-39,42-44H2,1-4H3,(H,64,65)(H,66,67)(H2,56,57,63)/t46?,47-,48-,52+,53?,54-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OSKOCYBTKPXXPL-PKQUYUGRSA-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 |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
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| 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 | 74877849 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131822787 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
