Showing metabocard for CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) (HMDB0115980)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-09-09 06:36:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:26:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0115980 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 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(20:2(11Z,14Z)/18:2(9Z,12Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position and one chain of linoleic 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 HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))
Mrv1652309091708362D
83 84 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))HMDB0115980
RDKit 3D
CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z))
155156 0 0 0 0 0 0 0 0999 V2000
4.6943 6.7088 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5563 -8.2409 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 -5.4914 -3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 -7.1411 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 -6.0559 -3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 -7.6588 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 -4.8832 -5.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -6.4091 -5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 -7.1230 -5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -5.6099 -6.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -6.0123 -4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 -4.8367 -5.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 -4.5744 -4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 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 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 3
42 44 1 0
44 45 2 0
45 46 1 0
38 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
24 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
49 36 1 0
45 39 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 0
4 79 1 0
5 80 1 0
5 81 1 0
6 82 1 0
7 83 1 0
8 84 1 0
8 85 1 0
9 86 1 0
10 87 1 0
11 88 1 0
11 89 1 0
12 90 1 0
12 91 1 0
13 92 1 0
13 93 1 0
14 94 1 0
14 95 1 0
15 96 1 0
15 97 1 0
16 98 1 0
16 99 1 0
17100 1 0
17101 1 0
18102 1 0
18103 1 0
19104 1 0
19105 1 0
23106 1 0
23107 1 0
24108 1 6
25109 1 0
25110 1 0
29111 1 0
33112 1 0
35113 1 0
35114 1 0
36115 1 6
38116 1 6
40117 1 0
41118 1 0
43119 1 0
46120 1 0
47121 1 0
48122 1 0
49123 1 1
50124 1 0
54125 1 0
54126 1 0
55127 1 0
55128 1 0
56129 1 0
56130 1 0
57131 1 0
57132 1 0
58133 1 0
58134 1 0
59135 1 0
59136 1 0
60137 1 0
60138 1 0
61139 1 0
62140 1 0
63141 1 0
63142 1 0
64143 1 0
65144 1 0
66145 1 0
66146 1 0
67147 1 0
67148 1 0
68149 1 0
68150 1 0
69151 1 0
69152 1 0
70153 1 0
70154 1 0
70155 1 0
M END
3D SDF for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))
Mrv1652309091708362D
83 84 0 0 1 0 999 V2000
-10.0020 -4.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2687 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3279 -4.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1939 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5789 -4.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4449 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9049 -4.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7708 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1559 -4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8457 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4818 -4.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1716 1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 -4.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4227 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6580 -3.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3478 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9090 -3.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5988 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 -2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 -2.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5239 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6843 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1980 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0102 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1231 -2.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3741 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 -1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 -1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9511 -2.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 -1.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 -1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 2.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -1.5354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9306 2.9555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8192 3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 3.7805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1312 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 3.3505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5917 4.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 3.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 4.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1694 3.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -2.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9289 -0.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 4.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 4.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 4.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 1.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 0.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 0.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 1.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 -1.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 -0.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 -2.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 2.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 0.5835 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 1.1826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.5567 -5.6866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2465 2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0588 -4.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7486 1.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2349 -3.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9247 0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 -2.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7749 -1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 -1.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6605 3.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 4.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 2.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 2 0 0 0 0
14 12 2 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 2 0 0 0 0
20 19 1 0 0 0 0
21 18 2 0 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
24 21 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
38 37 2 0 0 0 0
42 39 1 0 0 0 0
42 40 1 0 0 0 0
43 41 1 1 0 0 0
44 37 1 0 0 0 0
45 35 1 0 0 0 0
46 36 1 0 0 0 0
47 43 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
51 44 2 0 0 0 0
52 44 1 0 0 0 0
52 50 2 0 0 0 0
53 38 1 0 0 0 0
49 53 1 1 0 0 0
53 50 1 0 0 0 0
54 45 2 0 0 0 0
55 46 2 0 0 0 0
47 56 1 1 0 0 0
57 48 1 0 0 0 0
58 50 1 0 0 0 0
63 39 1 0 0 0 0
63 45 1 0 0 0 0
64 40 1 0 0 0 0
65 41 1 0 0 0 0
42 66 1 1 0 0 0
66 46 1 0 0 0 0
67 43 1 0 0 0 0
67 49 1 0 0 0 0
69 59 1 0 0 0 0
69 60 2 0 0 0 0
69 64 1 0 0 0 0
69 68 1 0 0 0 0
70 61 1 0 0 0 0
70 62 2 0 0 0 0
70 65 1 0 0 0 0
70 68 1 0 0 0 0
71 11 1 0 0 0 0
72 12 1 0 0 0 0
73 13 1 0 0 0 0
74 14 1 0 0 0 0
75 17 1 0 0 0 0
76 18 1 0 0 0 0
77 19 1 0 0 0 0
78 21 1 0 0 0 0
42 79 1 1 0 0 0
43 80 1 6 0 0 0
47 81 1 6 0 0 0
82 48 1 0 0 0 0
49 83 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0115980
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-45(54)63-39-42(66-46(55)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11-14,17-19,21,37-38,42-43,47-49,56-57H,3-10,15-16,20,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,14-12-,19-17-,21-18-/t42-,43-,47+,48?,49-/m1/s1
> <INCHI_KEY>
FARAENNPSKRPHQ-RKLYLEJGSA-N
> <FORMULA>
C50H85N3O15P2
> <MOLECULAR_WEIGHT>
1030.184
> <EXACT_MASS>
1029.545593045
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
111.99936725867516
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
7.17
> <JCHEM_LOGP>
10.853122714725615
> <ALOGPS_LOGS>
-5.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3455136300308417
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.553078641797392
> <JCHEM_PKA_STRONGEST_BASIC>
1.7769640264507989
> <JCHEM_POLAR_SURFACE_AREA>
264.25999999999993
> <JCHEM_REFRACTIVITY>
283.6953999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.64e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([hydroxy((2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))HMDB0115980
RDKit 3D
CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z))
155156 0 0 0 0 0 0 0 0999 V2000
4.6943 6.7088 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 6.4490 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 6.3096 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 5.2411 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 5.1160 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 6.2391 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 6.9445 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 6.7128 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 6.3923 1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 5.2662 2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5285 4.1433 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 3.8970 3.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 2.7531 4.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 2.3334 5.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 1.8784 6.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 0.7034 5.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 0.2841 6.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 -0.8620 5.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 -0.7351 3.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4658 -0.5006 2.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 0.4135 2.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 -1.3221 3.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 -1.2281 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 -1.4379 0.7678 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2304 -2.7925 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 -3.0745 1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 -4.6045 1.1673 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.7200 -5.3683 2.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 -5.4939 -0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 -4.5771 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 -4.3920 -0.7031 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.3615 -5.0290 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8839 -5.2261 -1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0793 -2.7705 -1.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 -2.5212 -2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5793 -1.0576 -2.7311 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8732 -0.5542 -2.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 0.7926 -2.9779 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7893 1.6025 -2.6232 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7754 2.9251 -2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8569 3.7306 -2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9803 3.1901 -1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0156 3.8833 -1.6043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9533 1.8586 -1.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8973 1.0941 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8933 -0.2884 -1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 1.1868 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 1.7606 -2.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 -0.1866 -1.6387 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5626 -0.4397 -0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 -1.3075 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 -0.2636 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 0.5836 -0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 0.1251 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 0.7080 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -0.0996 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 -0.9775 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 -1.5548 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8339 -2.5190 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 -3.8631 1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 -3.9479 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5450 -4.5115 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 -5.1142 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -6.5428 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 -7.1677 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -6.5247 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 -6.6156 -3.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 -5.9411 -5.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -6.0424 -5.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 -5.3356 -4.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 7.4241 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 7.2324 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3358 5.7682 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 5.5472 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2992 7.2967 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 7.3304 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 6.2404 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 4.2238 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 5.2161 -2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 4.2085 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 4.8486 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 6.5031 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 7.7566 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 7.7220 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 6.0484 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 7.1456 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 5.1274 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 3.2365 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 4.3324 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 4.8084 4.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 3.6699 4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 3.1418 3.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 1.9106 3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 1.4553 5.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 3.1604 6.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6102 1.4995 7.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 2.6625 6.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 1.0876 4.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 -0.1216 5.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 0.1317 7.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 1.1661 5.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 -1.8064 5.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -1.0665 6.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 0.0784 3.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 -1.6653 3.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -0.2043 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 -2.0141 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 -0.6395 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -3.0194 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -3.5895 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 -5.1911 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 -6.1864 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 -2.7701 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9182 -3.1669 -3.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -0.8293 -3.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4255 0.9583 -4.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8993 3.3792 -3.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8555 4.7911 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0484 4.9217 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1376 -0.6363 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 1.8219 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 2.4212 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 -0.2444 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 -0.5388 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 -0.7854 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 0.8165 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 1.6769 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3923 1.1741 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7314 0.6103 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4723 -0.6733 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 -0.3999 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 -1.8268 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 -0.6425 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5061 -1.9155 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 -2.0923 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8441 -2.6662 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1748 -4.3119 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9636 -4.5773 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -3.5060 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 -4.5340 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5677 -5.1279 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -4.5784 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1117 -7.0964 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -8.2409 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 -5.4914 -3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 -7.1411 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 -6.0559 -3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 -7.6588 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 -4.8832 -5.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -6.4091 -5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 -7.1230 -5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -5.6099 -6.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -6.0123 -4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 -4.8367 -5.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 -4.5744 -4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 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 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 3
42 44 1 0
44 45 2 0
45 46 1 0
38 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
24 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
49 36 1 0
45 39 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 0
4 79 1 0
5 80 1 0
5 81 1 0
6 82 1 0
7 83 1 0
8 84 1 0
8 85 1 0
9 86 1 0
10 87 1 0
11 88 1 0
11 89 1 0
12 90 1 0
12 91 1 0
13 92 1 0
13 93 1 0
14 94 1 0
14 95 1 0
15 96 1 0
15 97 1 0
16 98 1 0
16 99 1 0
17100 1 0
17101 1 0
18102 1 0
18103 1 0
19104 1 0
19105 1 0
23106 1 0
23107 1 0
24108 1 6
25109 1 0
25110 1 0
29111 1 0
33112 1 0
35113 1 0
35114 1 0
36115 1 6
38116 1 6
40117 1 0
41118 1 0
43119 1 0
46120 1 0
47121 1 0
48122 1 0
49123 1 1
50124 1 0
54125 1 0
54126 1 0
55127 1 0
55128 1 0
56129 1 0
56130 1 0
57131 1 0
57132 1 0
58133 1 0
58134 1 0
59135 1 0
59136 1 0
60137 1 0
60138 1 0
61139 1 0
62140 1 0
63141 1 0
63142 1 0
64143 1 0
65144 1 0
66145 1 0
66146 1 0
67147 1 0
67148 1 0
68149 1 0
68150 1 0
69151 1 0
69152 1 0
70153 1 0
70154 1 0
70155 1 0
M END
PDB for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))HEADER PROTEIN 09-SEP-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-SEP-17 0 HETATM 1 C UNK 0 -18.670 -7.709 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 21.035 1.816 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -17.412 -8.597 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.895 0.282 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -16.014 -7.951 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.497 -0.364 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -14.756 -8.839 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 18.239 0.524 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -13.358 -8.193 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.379 2.058 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -12.099 -9.081 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 17.120 2.946 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -10.701 -8.436 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.722 2.300 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.562 -6.902 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.583 0.766 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.163 -6.256 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.184 0.121 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.024 -4.723 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.282 -3.835 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.045 -1.413 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.142 -2.301 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.744 -1.655 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 15.303 -2.301 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.486 -2.543 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.163 -3.835 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.088 -1.897 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.765 -4.480 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.829 -2.785 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.507 -3.593 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.431 -2.140 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.109 -4.238 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.173 -3.027 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.850 -3.350 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.775 -2.382 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.452 -3.996 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.608 4.867 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.068 4.889 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.140 -3.512 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.678 -1.332 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.862 4.629 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.538 -2.866 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.604 5.517 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.396 6.190 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.483 -3.270 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 7.194 -3.108 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 3.583 7.057 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.112 7.512 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.224 6.254 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.105 7.556 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 -4.936 6.169 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 -2.644 7.535 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 -0.316 6.233 0.000 0.00 0.00 N+0 HETATM 54 O UNK 0 0.343 -4.803 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 7.334 -1.575 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 4.816 7.979 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 1.615 8.970 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -0.353 8.900 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 3.699 2.623 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 2.025 1.229 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 7.239 1.320 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 6.868 3.466 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 1.881 -2.624 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 3.419 -0.445 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 4.722 3.095 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 5.796 -3.754 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 2.146 5.021 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 5.093 0.949 0.000 0.00 0.00 O+0 HETATM 69 P UNK 0 3.559 1.089 0.000 0.00 0.00 P+0 HETATM 70 P UNK 0 5.981 2.208 0.000 0.00 0.00 P+0 HETATM 71 H UNK 0 -12.239 -10.615 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 17.260 4.479 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.443 -9.323 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 14.464 3.188 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.905 -7.144 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 12.926 1.008 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.626 -4.077 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 12.647 -2.059 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 3.279 -1.978 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 4.966 6.235 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 3.321 8.574 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 0.587 7.732 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 0.544 4.873 0.000 0.00 0.00 H+0 CONECT 1 3 CONECT 2 4 CONECT 3 1 5 CONECT 4 2 6 CONECT 5 3 7 CONECT 6 4 8 CONECT 7 5 9 CONECT 8 6 10 CONECT 9 7 11 CONECT 10 8 12 CONECT 11 9 13 71 CONECT 12 10 14 72 CONECT 13 11 15 73 CONECT 14 12 16 74 CONECT 15 13 17 CONECT 16 14 18 CONECT 17 15 19 75 CONECT 18 16 21 76 CONECT 19 17 20 77 CONECT 20 19 22 CONECT 21 18 24 78 CONECT 22 20 23 CONECT 23 22 25 CONECT 24 21 26 CONECT 25 23 27 CONECT 26 24 28 CONECT 27 25 29 CONECT 28 26 30 CONECT 29 27 31 CONECT 30 28 32 CONECT 31 29 33 CONECT 32 30 34 CONECT 33 31 35 CONECT 34 32 36 CONECT 35 33 45 CONECT 36 34 46 CONECT 37 38 44 CONECT 38 37 53 CONECT 39 42 63 CONECT 40 42 64 CONECT 41 43 65 CONECT 42 39 40 66 79 CONECT 43 41 47 67 80 CONECT 44 37 51 52 CONECT 45 35 54 63 CONECT 46 36 55 66 CONECT 47 43 48 56 81 CONECT 48 47 49 57 82 CONECT 49 48 53 67 83 CONECT 50 52 53 58 CONECT 51 44 CONECT 52 44 50 CONECT 53 38 49 50 CONECT 54 45 CONECT 55 46 CONECT 56 47 CONECT 57 48 CONECT 58 50 CONECT 59 69 CONECT 60 69 CONECT 61 70 CONECT 62 70 CONECT 63 39 45 CONECT 64 40 69 CONECT 65 41 70 CONECT 66 42 46 CONECT 67 43 49 CONECT 68 69 70 CONECT 69 59 60 64 68 CONECT 70 61 62 65 68 CONECT 71 11 CONECT 72 12 CONECT 73 13 CONECT 74 14 CONECT 75 17 CONECT 76 18 CONECT 77 19 CONECT 78 21 CONECT 79 42 CONECT 80 43 CONECT 81 47 CONECT 82 48 CONECT 83 49 MASTER 0 0 0 0 0 0 0 0 83 0 168 0 END 3D PDB for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))COMPND HMDB0115980 HETATM 1 C1 UNL 1 4.694 6.709 0.978 1.00 0.00 C HETATM 2 C2 UNL 1 5.541 6.449 -0.208 1.00 0.00 C HETATM 3 C3 UNL 1 4.894 6.310 -1.522 1.00 0.00 C HETATM 4 C4 UNL 1 3.942 5.241 -1.787 1.00 0.00 C HETATM 5 C5 UNL 1 2.633 5.116 -1.122 1.00 0.00 C HETATM 6 C6 UNL 1 1.699 6.239 -1.331 1.00 0.00 C HETATM 7 C7 UNL 1 1.076 6.944 -0.419 1.00 0.00 C HETATM 8 C8 UNL 1 1.207 6.713 1.044 1.00 0.00 C HETATM 9 C9 UNL 1 -0.140 6.392 1.613 1.00 0.00 C HETATM 10 C10 UNL 1 -0.400 5.266 2.210 1.00 0.00 C HETATM 11 C11 UNL 1 0.529 4.143 2.434 1.00 0.00 C HETATM 12 C12 UNL 1 0.622 3.897 3.950 1.00 0.00 C HETATM 13 C13 UNL 1 1.584 2.753 4.133 1.00 0.00 C HETATM 14 C14 UNL 1 1.783 2.333 5.558 1.00 0.00 C HETATM 15 C15 UNL 1 0.465 1.878 6.176 1.00 0.00 C HETATM 16 C16 UNL 1 -0.096 0.703 5.363 1.00 0.00 C HETATM 17 C17 UNL 1 -1.388 0.284 6.002 1.00 0.00 C HETATM 18 C18 UNL 1 -2.088 -0.862 5.378 1.00 0.00 C HETATM 19 C19 UNL 1 -2.535 -0.735 3.973 1.00 0.00 C HETATM 20 C20 UNL 1 -1.466 -0.501 2.984 1.00 0.00 C HETATM 21 O1 UNL 1 -1.566 0.413 2.118 1.00 0.00 O HETATM 22 O2 UNL 1 -0.354 -1.322 3.051 1.00 0.00 O HETATM 23 C21 UNL 1 0.759 -1.228 2.210 1.00 0.00 C HETATM 24 C22 UNL 1 0.326 -1.438 0.768 1.00 0.00 C HETATM 25 C23 UNL 1 -0.230 -2.792 0.602 1.00 0.00 C HETATM 26 O3 UNL 1 -1.341 -3.075 1.369 1.00 0.00 O HETATM 27 P1 UNL 1 -1.953 -4.605 1.167 1.00 0.00 P HETATM 28 O4 UNL 1 -1.720 -5.368 2.476 1.00 0.00 O HETATM 29 O5 UNL 1 -1.184 -5.494 -0.041 1.00 0.00 O HETATM 30 O6 UNL 1 -3.642 -4.577 0.947 1.00 0.00 O HETATM 31 P2 UNL 1 -4.014 -4.392 -0.703 1.00 0.00 P HETATM 32 O7 UNL 1 -5.361 -5.029 -0.947 1.00 0.00 O HETATM 33 O8 UNL 1 -2.884 -5.226 -1.670 1.00 0.00 O HETATM 34 O9 UNL 1 -4.079 -2.770 -1.124 1.00 0.00 O HETATM 35 C24 UNL 1 -3.517 -2.521 -2.367 1.00 0.00 C HETATM 36 C25 UNL 1 -3.579 -1.058 -2.731 1.00 0.00 C HETATM 37 O10 UNL 1 -4.873 -0.554 -2.791 1.00 0.00 O HETATM 38 C26 UNL 1 -4.655 0.793 -2.978 1.00 0.00 C HETATM 39 N1 UNL 1 -5.789 1.602 -2.623 1.00 0.00 N HETATM 40 C27 UNL 1 -5.775 2.925 -2.862 1.00 0.00 C HETATM 41 C28 UNL 1 -6.857 3.731 -2.528 1.00 0.00 C HETATM 42 C29 UNL 1 -7.980 3.190 -1.939 1.00 0.00 C HETATM 43 N2 UNL 1 -9.016 3.883 -1.604 1.00 0.00 N HETATM 44 N3 UNL 1 -7.953 1.859 -1.717 1.00 0.00 N HETATM 45 C30 UNL 1 -6.897 1.094 -2.047 1.00 0.00 C HETATM 46 O11 UNL 1 -6.893 -0.288 -1.805 1.00 0.00 O HETATM 47 C31 UNL 1 -3.499 1.187 -2.073 1.00 0.00 C HETATM 48 O12 UNL 1 -2.521 1.761 -2.897 1.00 0.00 O HETATM 49 C32 UNL 1 -2.984 -0.187 -1.639 1.00 0.00 C HETATM 50 O13 UNL 1 -3.563 -0.440 -0.394 1.00 0.00 O HETATM 51 O14 UNL 1 1.471 -1.307 -0.097 1.00 0.00 O HETATM 52 C33 UNL 1 1.616 -0.264 -0.942 1.00 0.00 C HETATM 53 O15 UNL 1 0.613 0.584 -0.865 1.00 0.00 O HETATM 54 C34 UNL 1 2.629 0.125 -1.906 1.00 0.00 C HETATM 55 C35 UNL 1 3.900 0.708 -1.397 1.00 0.00 C HETATM 56 C36 UNL 1 4.907 -0.100 -0.736 1.00 0.00 C HETATM 57 C37 UNL 1 4.615 -0.978 0.429 1.00 0.00 C HETATM 58 C38 UNL 1 5.956 -1.555 0.901 1.00 0.00 C HETATM 59 C39 UNL 1 5.834 -2.519 1.981 1.00 0.00 C HETATM 60 C40 UNL 1 5.224 -3.863 1.739 1.00 0.00 C HETATM 61 C41 UNL 1 3.871 -3.948 1.266 1.00 0.00 C HETATM 62 C42 UNL 1 3.545 -4.512 0.139 1.00 0.00 C HETATM 63 C43 UNL 1 4.517 -5.114 -0.760 1.00 0.00 C HETATM 64 C44 UNL 1 4.127 -6.543 -0.907 1.00 0.00 C HETATM 65 C45 UNL 1 3.821 -7.168 -2.004 1.00 0.00 C HETATM 66 C46 UNL 1 3.819 -6.525 -3.312 1.00 0.00 C HETATM 67 C47 UNL 1 2.389 -6.616 -3.882 1.00 0.00 C HETATM 68 C48 UNL 1 2.364 -5.941 -5.260 1.00 0.00 C HETATM 69 C49 UNL 1 0.951 -6.042 -5.772 1.00 0.00 C HETATM 70 C50 UNL 1 0.041 -5.336 -4.805 1.00 0.00 C HETATM 71 H1 UNL 1 3.898 7.424 0.716 1.00 0.00 H HETATM 72 H2 UNL 1 5.356 7.232 1.743 1.00 0.00 H HETATM 73 H3 UNL 1 4.336 5.768 1.416 1.00 0.00 H HETATM 74 H4 UNL 1 6.188 5.547 0.015 1.00 0.00 H HETATM 75 H5 UNL 1 6.299 7.297 -0.295 1.00 0.00 H HETATM 76 H6 UNL 1 4.452 7.330 -1.798 1.00 0.00 H HETATM 77 H7 UNL 1 5.753 6.240 -2.284 1.00 0.00 H HETATM 78 H8 UNL 1 4.476 4.224 -1.648 1.00 0.00 H HETATM 79 H9 UNL 1 3.756 5.216 -2.932 1.00 0.00 H HETATM 80 H10 UNL 1 2.081 4.208 -1.557 1.00 0.00 H HETATM 81 H11 UNL 1 2.724 4.849 -0.045 1.00 0.00 H HETATM 82 H12 UNL 1 1.514 6.503 -2.399 1.00 0.00 H HETATM 83 H13 UNL 1 0.422 7.757 -0.798 1.00 0.00 H HETATM 84 H14 UNL 1 1.455 7.722 1.488 1.00 0.00 H HETATM 85 H15 UNL 1 1.988 6.048 1.348 1.00 0.00 H HETATM 86 H16 UNL 1 -0.908 7.146 1.510 1.00 0.00 H HETATM 87 H17 UNL 1 -1.436 5.127 2.598 1.00 0.00 H HETATM 88 H18 UNL 1 0.052 3.236 1.988 1.00 0.00 H HETATM 89 H19 UNL 1 1.525 4.332 2.072 1.00 0.00 H HETATM 90 H20 UNL 1 1.042 4.808 4.416 1.00 0.00 H HETATM 91 H21 UNL 1 -0.398 3.670 4.289 1.00 0.00 H HETATM 92 H22 UNL 1 2.586 3.142 3.787 1.00 0.00 H HETATM 93 H23 UNL 1 1.362 1.911 3.473 1.00 0.00 H HETATM 94 H24 UNL 1 2.444 1.455 5.557 1.00 0.00 H HETATM 95 H25 UNL 1 2.170 3.160 6.159 1.00 0.00 H HETATM 96 H26 UNL 1 0.610 1.500 7.200 1.00 0.00 H HETATM 97 H27 UNL 1 -0.313 2.663 6.163 1.00 0.00 H HETATM 98 H28 UNL 1 -0.259 1.088 4.321 1.00 0.00 H HETATM 99 H29 UNL 1 0.621 -0.122 5.320 1.00 0.00 H HETATM 100 H30 UNL 1 -1.207 0.132 7.093 1.00 0.00 H HETATM 101 H31 UNL 1 -2.071 1.166 5.954 1.00 0.00 H HETATM 102 H32 UNL 1 -1.482 -1.806 5.511 1.00 0.00 H HETATM 103 H33 UNL 1 -2.996 -1.066 6.025 1.00 0.00 H HETATM 104 H34 UNL 1 -3.307 0.078 3.899 1.00 0.00 H HETATM 105 H35 UNL 1 -3.112 -1.665 3.723 1.00 0.00 H HETATM 106 H36 UNL 1 1.174 -0.204 2.357 1.00 0.00 H HETATM 107 H37 UNL 1 1.454 -2.014 2.519 1.00 0.00 H HETATM 108 H38 UNL 1 -0.364 -0.640 0.509 1.00 0.00 H HETATM 109 H39 UNL 1 -0.483 -3.019 -0.467 1.00 0.00 H HETATM 110 H40 UNL 1 0.528 -3.589 0.862 1.00 0.00 H HETATM 111 H41 UNL 1 -0.253 -5.191 -0.126 1.00 0.00 H HETATM 112 H42 UNL 1 -2.928 -6.186 -1.520 1.00 0.00 H HETATM 113 H43 UNL 1 -2.435 -2.770 -2.278 1.00 0.00 H HETATM 114 H44 UNL 1 -3.918 -3.167 -3.170 1.00 0.00 H HETATM 115 H45 UNL 1 -3.011 -0.829 -3.651 1.00 0.00 H HETATM 116 H46 UNL 1 -4.425 0.958 -4.045 1.00 0.00 H HETATM 117 H47 UNL 1 -4.899 3.379 -3.328 1.00 0.00 H HETATM 118 H48 UNL 1 -6.855 4.791 -2.717 1.00 0.00 H HETATM 119 H49 UNL 1 -9.048 4.922 -1.771 1.00 0.00 H HETATM 120 H50 UNL 1 -7.138 -0.636 -0.877 1.00 0.00 H HETATM 121 H51 UNL 1 -3.790 1.822 -1.236 1.00 0.00 H HETATM 122 H52 UNL 1 -2.011 2.421 -2.391 1.00 0.00 H HETATM 123 H53 UNL 1 -1.899 -0.244 -1.613 1.00 0.00 H HETATM 124 H54 UNL 1 -4.526 -0.539 -0.428 1.00 0.00 H HETATM 125 H55 UNL 1 2.905 -0.785 -2.511 1.00 0.00 H HETATM 126 H56 UNL 1 2.206 0.817 -2.688 1.00 0.00 H HETATM 127 H57 UNL 1 3.667 1.677 -0.818 1.00 0.00 H HETATM 128 H58 UNL 1 4.392 1.174 -2.332 1.00 0.00 H HETATM 129 H59 UNL 1 5.731 0.610 -0.356 1.00 0.00 H HETATM 130 H60 UNL 1 5.472 -0.673 -1.542 1.00 0.00 H HETATM 131 H61 UNL 1 4.126 -0.400 1.238 1.00 0.00 H HETATM 132 H62 UNL 1 3.990 -1.827 0.205 1.00 0.00 H HETATM 133 H63 UNL 1 6.516 -0.643 1.278 1.00 0.00 H HETATM 134 H64 UNL 1 6.506 -1.915 0.001 1.00 0.00 H HETATM 135 H65 UNL 1 5.222 -2.092 2.861 1.00 0.00 H HETATM 136 H66 UNL 1 6.844 -2.666 2.504 1.00 0.00 H HETATM 137 H67 UNL 1 5.175 -4.312 2.818 1.00 0.00 H HETATM 138 H68 UNL 1 5.964 -4.577 1.295 1.00 0.00 H HETATM 139 H69 UNL 1 3.090 -3.506 1.931 1.00 0.00 H HETATM 140 H70 UNL 1 2.500 -4.534 -0.145 1.00 0.00 H HETATM 141 H71 UNL 1 5.568 -5.128 -0.459 1.00 0.00 H HETATM 142 H72 UNL 1 4.396 -4.578 -1.749 1.00 0.00 H HETATM 143 H73 UNL 1 4.112 -7.096 0.058 1.00 0.00 H HETATM 144 H74 UNL 1 3.556 -8.241 -1.886 1.00 0.00 H HETATM 145 H75 UNL 1 4.090 -5.491 -3.305 1.00 0.00 H HETATM 146 H76 UNL 1 4.489 -7.141 -3.999 1.00 0.00 H HETATM 147 H77 UNL 1 1.685 -6.056 -3.252 1.00 0.00 H HETATM 148 H78 UNL 1 2.050 -7.659 -3.953 1.00 0.00 H HETATM 149 H79 UNL 1 2.635 -4.883 -5.082 1.00 0.00 H HETATM 150 H80 UNL 1 3.098 -6.409 -5.950 1.00 0.00 H HETATM 151 H81 UNL 1 0.648 -7.123 -5.791 1.00 0.00 H HETATM 152 H82 UNL 1 0.824 -5.610 -6.777 1.00 0.00 H HETATM 153 H83 UNL 1 -0.345 -6.012 -4.012 1.00 0.00 H HETATM 154 H84 UNL 1 -0.754 -4.837 -5.367 1.00 0.00 H HETATM 155 H85 UNL 1 0.664 -4.574 -4.250 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 74 75 CONECT 3 4 76 77 CONECT 4 5 78 79 CONECT 5 6 80 81 CONECT 6 7 7 82 CONECT 7 8 83 CONECT 8 9 84 85 CONECT 9 10 10 86 CONECT 10 11 87 CONECT 11 12 88 89 CONECT 12 13 90 91 CONECT 13 14 92 93 CONECT 14 15 94 95 CONECT 15 16 96 97 CONECT 16 17 98 99 CONECT 17 18 100 101 CONECT 18 19 102 103 CONECT 19 20 104 105 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 106 107 CONECT 24 25 51 108 CONECT 25 26 109 110 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 111 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 112 CONECT 34 35 CONECT 35 36 113 114 CONECT 36 37 49 115 CONECT 37 38 CONECT 38 39 47 116 CONECT 39 40 45 CONECT 40 41 41 117 CONECT 41 42 118 CONECT 42 43 43 44 CONECT 43 119 CONECT 44 45 45 CONECT 45 46 CONECT 46 120 CONECT 47 48 49 121 CONECT 48 122 CONECT 49 50 123 CONECT 50 124 CONECT 51 52 CONECT 52 53 53 54 CONECT 54 55 125 126 CONECT 55 56 127 128 CONECT 56 57 129 130 CONECT 57 58 131 132 CONECT 58 59 133 134 CONECT 59 60 135 136 CONECT 60 61 137 138 CONECT 61 62 62 139 CONECT 62 63 140 CONECT 63 64 141 142 CONECT 64 65 65 143 CONECT 65 66 144 CONECT 66 67 145 146 CONECT 67 68 147 148 CONECT 68 69 149 150 CONECT 69 70 151 152 CONECT 70 153 154 155 END SMILES for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC INCHI for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-45(54)63-39-42(66-46(55)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11-14,17-19,21,37-38,42-43,47-49,56-57H,3-10,15-16,20,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,14-12-,19-17-,21-18-/t42-,43-,47+,48?,49-/m1/s1 3D Structure for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H85N3O15P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1030.184 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1029.545593045 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([hydroxy((2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-45(54)63-39-42(66-46(55)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11-14,17-19,21,37-38,42-43,47-49,56-57H,3-10,15-16,20,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,14-12-,19-17-,21-18-/t42-,43-,47+,48?,49-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FARAENNPSKRPHQ-RKLYLEJGSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Naturally occurring process
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| Role | 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 Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131822636 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
