Showing metabocard for PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)) (HMDB0276720)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 06:16:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:00:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0276720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)) is an oxidized phosphatidylinositol (PI). Phosphatidylinositols are important lipids, both as a key membrane constituent and as a participant in essential metabolic processes, both directly and via a number of metabolites. Phosphatidylinositols are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to inositol (hexahydroxycyclohexane). Phosphatidylinositols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)), in particular, consists of one chain of Resolvin D5 at the C-1 position and one chain of 9Z,12Z-octadecadienoyl at the C-2 position. The inositol group that is part of every phosphatidylinositol lipid is covalently linked to the phosphate group that acts as a bridge to the lipid tail. In most organisms, the stereochemical form of this inositol is myo-D-inositol (with one axial hydroxyl in position 2 with the remainder equatorial), although other forms can be found in certain plant phosphatidylinositols. Phosphatidylinositol is especially abundant in brain tissue, where it can amount to 10% of the phospholipids, but it is present in all tissues and cell types. There is usually less of it than of phosphatidylcholine, phosphatidylethanolamine and phosphatidylserine. In animal tissues, phosphatidylinositol is the primary source of the arachidonic acid required for biosynthesis of eicosanoids, including prostaglandins, via the action of the enzyme phospholipase A2. Phosphatidylinositol can be phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated by a specific kinase. Seven different isomers are known, but the most important in both quantitative and biological terms are phosphatidylinositol 4-phosphate and phosphatidylinositol 4,5-bisphosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PIs composed exclusively of non-phosphorylated inositol exhibit a net charge of -1 at physiological pH. Molecules with phosphorylated inositol (such as PIP, PIP2, PIP3, etc.) are termed polyphosphoinositides. The polyphosphoinositides are important intracellular transducers of signals emanating from the plasma membrane. The synthesis of PI involves CDP-activated 1,2-diacylglycerol condensation with myo-inositol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)))
PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z))
Mrv1652309132108162D
66 66 0 0 1 0 999 V2000
-3.8021 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)))HMDB0276720
RDKit 3D
PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z))
144144 0 0 0 0 0 0 0 0999 V2000
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29 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
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
28 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
44 35 1 0
1 66 1 0
1 67 1 0
1 68 1 0
2 69 1 0
2 70 1 0
3 71 1 0
4 72 1 0
5 73 1 0
5 74 1 0
6 75 1 6
7 76 1 0
8 77 1 0
9 78 1 0
10 79 1 0
11 80 1 0
12 81 1 0
12 82 1 0
13 83 1 0
14 84 1 0
15 85 1 0
16 86 1 0
17 87 1 1
18 88 1 0
19 89 1 0
20 90 1 0
21 91 1 0
21 92 1 0
22 93 1 0
22 94 1 0
23 95 1 0
23 96 1 0
27 97 1 0
27 98 1 0
28 99 1 1
29100 1 0
29101 1 0
33102 1 0
35103 1 1
36104 1 6
37105 1 0
38106 1 1
39107 1 0
40108 1 6
41109 1 0
42110 1 1
43111 1 0
44112 1 1
45113 1 0
49114 1 0
49115 1 0
50116 1 0
50117 1 0
51118 1 0
51119 1 0
52120 1 0
52121 1 0
53122 1 0
53123 1 0
54124 1 0
54125 1 0
55126 1 0
55127 1 0
56128 1 0
57129 1 0
58130 1 0
58131 1 0
59132 1 0
60133 1 0
61134 1 0
61135 1 0
62136 1 0
62137 1 0
63138 1 0
63139 1 0
64140 1 0
64141 1 0
65142 1 0
65143 1 0
65144 1 0
M END
3D SDF for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)))
PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z))
Mrv1652309132108162D
66 66 0 0 1 0 999 V2000
-3.8021 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 0.7696 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1678 1.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 1.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 -0.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 2.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 0.3577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6117 0.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6117 1.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8974 2.0073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1831 1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1831 0.7702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5122 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1936 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9077 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9077 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6219 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3360 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0501 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8751 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5892 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3033 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1283 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8424 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5566 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2707 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.2707 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.9848 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6990 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5240 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2381 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9522 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5096 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5096 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5084 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0475 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7616 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4757 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3007 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0149 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7290 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4431 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1572 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8713 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
3 5 1 1 0 0 0
3 6 1 0 0 0 0
4 3 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 4 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 12 1 1 0 0 0
18 19 1 0 0 0 0
18 13 1 6 0 0 0
19 20 1 0 0 0 0
19 16 1 1 0 0 0
20 21 1 0 0 0 0
20 15 1 6 0 0 0
21 22 1 0 0 0 0
21 14 1 6 0 0 0
22 7 1 6 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 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
M END
> <DATABASE_ID>
HMDB0276720
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C49H79O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-29-36-43(53)63-41(38-62-65(59,60)64-49-47(57)45(55)44(54)46(56)48(49)58)37-61-42(52)35-30-24-28-34-40(51)33-27-22-19-17-18-21-26-32-39(50)31-25-6-4-2/h6,9-10,12-13,18-19,21-22,25-28,32-34,39-41,44-51,54-58H,3-5,7-8,11,14-17,20,23-24,29-31,35-38H2,1-2H3,(H,59,60)/b10-9-,13-12-,21-18-,22-19-,25-6-,32-26+,33-27+,34-28-/t39-,40-,41-,44-,45-,46+,47-,48-,49-/m1/s1
> <INCHI_KEY>
DYMLXQFLCAAMBB-LBFLDVIKSA-N
> <FORMULA>
C49H79O15P
> <MOLECULAR_WEIGHT>
939.13
> <EXACT_MASS>
938.515658842
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
103.90333658154614
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.95
> <JCHEM_LOGP>
7.349517282666666
> <ALOGPS_LOGS>
-5.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.36053053171553
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8334890386226697
> <JCHEM_PKA_STRONGEST_BASIC>
-1.4357617618275893
> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994
> <JCHEM_REFRACTIVITY>
259.1856
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)))HMDB0276720
RDKit 3D
PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z))
144144 0 0 0 0 0 0 0 0999 V2000
-0.2220 -10.7435 -3.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 -10.0023 -2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 -10.9240 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 -11.0006 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7978 -10.1527 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5172 -9.3047 -0.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1135 -10.2401 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5373 -8.5408 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7047 -7.6514 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 -6.9218 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 -6.0274 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 -5.6696 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 -5.9161 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 -4.9329 -2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 -3.5800 -2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4465 -2.5548 -2.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 -1.1660 -2.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9028 -0.4140 -2.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -0.6038 -4.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3549 0.2210 -4.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 0.6452 -3.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 0.2573 -3.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 0.5644 -2.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 2.0087 -2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 2.9244 -2.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 2.3260 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8593 3.4300 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7104 4.2451 0.1171 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3746 5.4941 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4066 5.5036 -1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 7.0481 -2.1975 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.5695 7.6281 -2.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 6.7970 -3.6925 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3539 7.9725 -1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 7.3604 -0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9279 7.3856 -0.7101 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1590 6.3187 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 7.1929 0.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0518 6.8111 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 8.4485 1.3926 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1228 8.1906 2.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 8.9880 1.4542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0761 10.0754 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6866 7.8426 1.1524 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9422 8.3624 1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 3.5165 0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 3.1708 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 3.6081 2.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 2.2759 2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2192 1.8620 3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0368 2.9217 4.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 3.8124 4.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 3.2717 4.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 2.4627 3.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 2.0348 3.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 1.1943 4.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 -0.0346 4.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 -0.6938 3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6928 -1.9078 3.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -3.1246 3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 -3.4792 3.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1781 -4.1569 2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -3.3156 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7830 -4.1131 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7964 -3.3210 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 -11.5748 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 -10.0506 -3.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -11.1605 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -9.2144 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -9.4495 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 -11.6045 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 -11.7121 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6037 -10.8712 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 -9.6072 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2384 -8.6575 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -10.4318 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 -8.6831 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -7.5321 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7544 -7.1442 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2184 -5.5408 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 -4.6584 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4671 -6.4026 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 -6.9493 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -5.1105 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -3.2653 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 -2.7833 -3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0184 -1.1879 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 0.2359 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -0.8542 -5.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 0.6276 -5.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0298 0.4476 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 1.7881 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 0.8200 -4.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -0.8028 -3.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 -0.0041 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 0.2836 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 4.1715 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6656 3.2185 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 4.6879 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 6.2857 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 5.9014 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 6.0164 -4.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 6.2814 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 8.3540 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 5.7470 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 6.3844 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 6.8332 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 9.2111 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 8.8378 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 9.3232 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 10.3461 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 7.0699 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4480 8.6557 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 2.7044 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 1.3295 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 1.0545 3.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 1.2761 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9088 2.3508 5.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 3.5059 4.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 4.6036 5.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0397 4.4691 3.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 2.6515 5.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 4.1537 4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 1.5627 3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0515 3.0887 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 3.0264 4.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 1.7353 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 1.5762 5.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 -0.6309 5.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 -0.0611 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 -0.9403 3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6100 -1.7611 3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 -3.9319 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 -2.6857 3.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6127 -4.2505 4.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2388 -4.3939 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 -5.1357 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7945 -2.4086 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1268 -2.9933 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8069 -4.3884 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 -5.0838 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0714 -2.5051 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8382 -2.9774 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5328 -4.0206 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 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
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
28 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
44 35 1 0
1 66 1 0
1 67 1 0
1 68 1 0
2 69 1 0
2 70 1 0
3 71 1 0
4 72 1 0
5 73 1 0
5 74 1 0
6 75 1 6
7 76 1 0
8 77 1 0
9 78 1 0
10 79 1 0
11 80 1 0
12 81 1 0
12 82 1 0
13 83 1 0
14 84 1 0
15 85 1 0
16 86 1 0
17 87 1 1
18 88 1 0
19 89 1 0
20 90 1 0
21 91 1 0
21 92 1 0
22 93 1 0
22 94 1 0
23 95 1 0
23 96 1 0
27 97 1 0
27 98 1 0
28 99 1 1
29100 1 0
29101 1 0
33102 1 0
35103 1 1
36104 1 6
37105 1 0
38106 1 1
39107 1 0
40108 1 6
41109 1 0
42110 1 1
43111 1 0
44112 1 1
45113 1 0
49114 1 0
49115 1 0
50116 1 0
50117 1 0
51118 1 0
51119 1 0
52120 1 0
52121 1 0
53122 1 0
53123 1 0
54124 1 0
54125 1 0
55126 1 0
55127 1 0
56128 1 0
57129 1 0
58130 1 0
58131 1 0
59132 1 0
60133 1 0
61134 1 0
61135 1 0
62136 1 0
62137 1 0
63138 1 0
63139 1 0
64140 1 0
64141 1 0
65142 1 0
65143 1 0
65144 1 0
M END
PDB for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND MOLECULE: PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-SEP-21 0 HETATM 1 O UNK 0 -7.097 0.673 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -5.781 1.440 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.447 0.670 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.113 1.440 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 -3.677 -0.663 0.000 0.00 0.00 H+0 HETATM 6 O UNK 0 -5.217 -0.663 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 0.878 0.671 0.000 0.00 0.00 O+0 HETATM 8 P UNK 0 -0.458 1.437 0.000 0.00 0.00 P+0 HETATM 9 O UNK 0 -1.790 0.671 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 0.313 2.770 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 -1.225 2.770 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 3.539 -0.870 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 6.208 0.671 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 0.878 3.747 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 3.539 5.286 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 6.208 3.747 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 3.542 0.668 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.875 1.438 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.875 2.977 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.542 3.747 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.208 2.977 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.208 1.438 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.423 1.436 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.423 2.876 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -9.756 0.665 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -11.089 1.436 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -12.422 0.665 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -13.755 1.436 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -15.295 1.436 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -16.628 0.665 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -16.628 -0.775 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -17.961 1.436 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -19.294 0.665 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -20.627 1.436 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -22.167 1.436 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -23.500 0.665 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -24.833 1.436 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -26.373 1.436 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -27.706 0.665 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -29.039 1.436 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -30.372 0.665 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -30.372 -0.775 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -31.705 1.436 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -33.038 0.665 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -34.578 0.665 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -35.911 1.436 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -37.244 0.665 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.551 -1.433 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.551 -2.873 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.884 -0.662 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.217 -1.433 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.550 -0.662 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.883 -1.433 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -13.216 -0.662 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -14.549 -1.433 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -15.882 -0.662 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -17.215 -1.433 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -18.755 -1.433 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -20.088 -0.662 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -21.421 -1.433 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -22.961 -1.433 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -24.294 -0.662 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -25.627 -1.433 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -26.960 -0.662 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -28.293 -1.433 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -29.626 -0.662 0.000 0.00 0.00 C+0 CONECT 1 23 2 CONECT 2 1 3 CONECT 3 2 5 6 4 CONECT 4 3 9 CONECT 5 3 CONECT 6 3 48 CONECT 7 8 22 CONECT 8 7 9 10 11 CONECT 9 8 4 CONECT 10 8 CONECT 11 8 CONECT 12 17 CONECT 13 18 CONECT 14 21 CONECT 15 20 CONECT 16 19 CONECT 17 18 22 12 CONECT 18 17 19 13 CONECT 19 18 20 16 CONECT 20 19 21 15 CONECT 21 20 22 14 CONECT 22 17 21 7 CONECT 23 1 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 CONECT 48 6 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 MASTER 0 0 0 0 0 0 0 0 66 0 132 0 END 3D PDB for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)))COMPND HMDB0276720 HETATM 1 C1 UNL 1 -0.222 -10.743 -3.331 1.00 0.00 C HETATM 2 C2 UNL 1 -0.940 -10.002 -2.208 1.00 0.00 C HETATM 3 C3 UNL 1 -1.511 -10.924 -1.223 1.00 0.00 C HETATM 4 C4 UNL 1 -2.784 -11.001 -0.935 1.00 0.00 C HETATM 5 C5 UNL 1 -3.798 -10.153 -1.583 1.00 0.00 C HETATM 6 C6 UNL 1 -4.517 -9.305 -0.532 1.00 0.00 C HETATM 7 O1 UNL 1 -5.114 -10.240 0.327 1.00 0.00 O HETATM 8 C7 UNL 1 -3.537 -8.541 0.270 1.00 0.00 C HETATM 9 C8 UNL 1 -2.705 -7.651 -0.280 1.00 0.00 C HETATM 10 C9 UNL 1 -1.756 -6.922 0.529 1.00 0.00 C HETATM 11 C10 UNL 1 -0.894 -6.027 0.121 1.00 0.00 C HETATM 12 C11 UNL 1 -0.821 -5.670 -1.315 1.00 0.00 C HETATM 13 C12 UNL 1 0.531 -5.916 -1.876 1.00 0.00 C HETATM 14 C13 UNL 1 1.236 -4.933 -2.364 1.00 0.00 C HETATM 15 C14 UNL 1 0.736 -3.580 -2.376 1.00 0.00 C HETATM 16 C15 UNL 1 1.446 -2.555 -2.877 1.00 0.00 C HETATM 17 C16 UNL 1 0.915 -1.166 -2.878 1.00 0.00 C HETATM 18 O2 UNL 1 1.903 -0.414 -2.182 1.00 0.00 O HETATM 19 C17 UNL 1 0.662 -0.604 -4.204 1.00 0.00 C HETATM 20 C18 UNL 1 -0.355 0.221 -4.416 1.00 0.00 C HETATM 21 C19 UNL 1 -1.309 0.645 -3.373 1.00 0.00 C HETATM 22 C20 UNL 1 -2.739 0.257 -3.713 1.00 0.00 C HETATM 23 C21 UNL 1 -3.692 0.564 -2.642 1.00 0.00 C HETATM 24 C22 UNL 1 -3.802 2.009 -2.230 1.00 0.00 C HETATM 25 O3 UNL 1 -3.228 2.924 -2.848 1.00 0.00 O HETATM 26 O4 UNL 1 -4.548 2.326 -1.140 1.00 0.00 O HETATM 27 C23 UNL 1 -4.859 3.430 -0.477 1.00 0.00 C HETATM 28 C24 UNL 1 -3.710 4.245 0.117 1.00 0.00 C HETATM 29 C25 UNL 1 -3.375 5.494 -0.578 1.00 0.00 C HETATM 30 O5 UNL 1 -2.407 5.504 -1.532 1.00 0.00 O HETATM 31 P1 UNL 1 -2.227 7.048 -2.198 1.00 0.00 P HETATM 32 O6 UNL 1 -3.570 7.628 -2.580 1.00 0.00 O HETATM 33 O7 UNL 1 -1.412 6.797 -3.692 1.00 0.00 O HETATM 34 O8 UNL 1 -1.354 7.973 -1.164 1.00 0.00 O HETATM 35 C26 UNL 1 -0.539 7.360 -0.245 1.00 0.00 C HETATM 36 C27 UNL 1 0.928 7.386 -0.710 1.00 0.00 C HETATM 37 O9 UNL 1 1.159 6.319 -1.553 1.00 0.00 O HETATM 38 C28 UNL 1 1.761 7.193 0.537 1.00 0.00 C HETATM 39 O10 UNL 1 3.052 6.811 0.255 1.00 0.00 O HETATM 40 C29 UNL 1 1.702 8.449 1.393 1.00 0.00 C HETATM 41 O11 UNL 1 2.123 8.191 2.696 1.00 0.00 O HETATM 42 C30 UNL 1 0.297 8.988 1.454 1.00 0.00 C HETATM 43 O12 UNL 1 0.076 10.075 0.642 1.00 0.00 O HETATM 44 C31 UNL 1 -0.687 7.843 1.152 1.00 0.00 C HETATM 45 O13 UNL 1 -1.942 8.362 1.447 1.00 0.00 O HETATM 46 O14 UNL 1 -2.802 3.516 0.791 1.00 0.00 O HETATM 47 C32 UNL 1 -2.500 3.171 2.044 1.00 0.00 C HETATM 48 O15 UNL 1 -3.219 3.608 2.951 1.00 0.00 O HETATM 49 C33 UNL 1 -1.327 2.276 2.347 1.00 0.00 C HETATM 50 C34 UNL 1 -1.219 1.862 3.760 1.00 0.00 C HETATM 51 C35 UNL 1 -1.037 2.922 4.783 1.00 0.00 C HETATM 52 C36 UNL 1 0.119 3.812 4.648 1.00 0.00 C HETATM 53 C37 UNL 1 1.488 3.272 4.641 1.00 0.00 C HETATM 54 C38 UNL 1 1.974 2.463 3.514 1.00 0.00 C HETATM 55 C39 UNL 1 3.442 2.035 3.754 1.00 0.00 C HETATM 56 C40 UNL 1 3.600 1.194 4.925 1.00 0.00 C HETATM 57 C41 UNL 1 4.074 -0.035 4.894 1.00 0.00 C HETATM 58 C42 UNL 1 4.502 -0.694 3.644 1.00 0.00 C HETATM 59 C43 UNL 1 3.693 -1.908 3.427 1.00 0.00 C HETATM 60 C44 UNL 1 4.167 -3.125 3.364 1.00 0.00 C HETATM 61 C45 UNL 1 5.581 -3.479 3.503 1.00 0.00 C HETATM 62 C46 UNL 1 6.178 -4.157 2.288 1.00 0.00 C HETATM 63 C47 UNL 1 6.147 -3.316 1.051 1.00 0.00 C HETATM 64 C48 UNL 1 6.783 -4.113 -0.095 1.00 0.00 C HETATM 65 C49 UNL 1 6.796 -3.321 -1.382 1.00 0.00 C HETATM 66 H1 UNL 1 0.335 -11.575 -2.884 1.00 0.00 H HETATM 67 H2 UNL 1 0.506 -10.051 -3.771 1.00 0.00 H HETATM 68 H3 UNL 1 -0.950 -11.160 -4.059 1.00 0.00 H HETATM 69 H4 UNL 1 -1.594 -9.214 -2.585 1.00 0.00 H HETATM 70 H5 UNL 1 -0.102 -9.450 -1.672 1.00 0.00 H HETATM 71 H6 UNL 1 -0.808 -11.605 -0.683 1.00 0.00 H HETATM 72 H7 UNL 1 -3.102 -11.712 -0.192 1.00 0.00 H HETATM 73 H8 UNL 1 -4.604 -10.871 -1.939 1.00 0.00 H HETATM 74 H9 UNL 1 -3.503 -9.607 -2.466 1.00 0.00 H HETATM 75 H10 UNL 1 -5.238 -8.657 -1.022 1.00 0.00 H HETATM 76 H11 UNL 1 -4.478 -10.432 1.060 1.00 0.00 H HETATM 77 H12 UNL 1 -3.472 -8.683 1.324 1.00 0.00 H HETATM 78 H13 UNL 1 -2.801 -7.532 -1.328 1.00 0.00 H HETATM 79 H14 UNL 1 -1.754 -7.144 1.615 1.00 0.00 H HETATM 80 H15 UNL 1 -0.218 -5.541 0.849 1.00 0.00 H HETATM 81 H16 UNL 1 -1.203 -4.658 -1.407 1.00 0.00 H HETATM 82 H17 UNL 1 -1.467 -6.403 -1.873 1.00 0.00 H HETATM 83 H18 UNL 1 0.928 -6.949 -1.874 1.00 0.00 H HETATM 84 H19 UNL 1 2.242 -5.110 -2.783 1.00 0.00 H HETATM 85 H20 UNL 1 -0.225 -3.265 -1.995 1.00 0.00 H HETATM 86 H21 UNL 1 2.414 -2.783 -3.276 1.00 0.00 H HETATM 87 H22 UNL 1 -0.018 -1.188 -2.272 1.00 0.00 H HETATM 88 H23 UNL 1 1.405 0.236 -1.614 1.00 0.00 H HETATM 89 H24 UNL 1 1.298 -0.854 -5.037 1.00 0.00 H HETATM 90 H25 UNL 1 -0.517 0.628 -5.426 1.00 0.00 H HETATM 91 H26 UNL 1 -1.030 0.448 -2.336 1.00 0.00 H HETATM 92 H27 UNL 1 -1.326 1.788 -3.423 1.00 0.00 H HETATM 93 H28 UNL 1 -3.081 0.820 -4.634 1.00 0.00 H HETATM 94 H29 UNL 1 -2.820 -0.803 -3.993 1.00 0.00 H HETATM 95 H30 UNL 1 -3.522 -0.004 -1.695 1.00 0.00 H HETATM 96 H31 UNL 1 -4.721 0.284 -2.967 1.00 0.00 H HETATM 97 H32 UNL 1 -5.380 4.171 -1.162 1.00 0.00 H HETATM 98 H33 UNL 1 -5.666 3.219 0.289 1.00 0.00 H HETATM 99 H34 UNL 1 -4.341 4.688 1.042 1.00 0.00 H HETATM 100 H35 UNL 1 -3.121 6.286 0.194 1.00 0.00 H HETATM 101 H36 UNL 1 -4.348 5.901 -1.001 1.00 0.00 H HETATM 102 H37 UNL 1 -1.857 6.016 -4.105 1.00 0.00 H HETATM 103 H38 UNL 1 -0.785 6.281 -0.267 1.00 0.00 H HETATM 104 H39 UNL 1 1.150 8.354 -1.207 1.00 0.00 H HETATM 105 H40 UNL 1 0.356 5.747 -1.569 1.00 0.00 H HETATM 106 H41 UNL 1 1.282 6.384 1.130 1.00 0.00 H HETATM 107 H42 UNL 1 3.583 6.833 1.096 1.00 0.00 H HETATM 108 H43 UNL 1 2.366 9.211 0.983 1.00 0.00 H HETATM 109 H44 UNL 1 1.739 8.838 3.341 1.00 0.00 H HETATM 110 H45 UNL 1 0.100 9.323 2.492 1.00 0.00 H HETATM 111 H46 UNL 1 0.933 10.346 0.232 1.00 0.00 H HETATM 112 H47 UNL 1 -0.469 7.070 1.918 1.00 0.00 H HETATM 113 H48 UNL 1 -2.448 8.656 0.673 1.00 0.00 H HETATM 114 H49 UNL 1 -0.398 2.704 1.968 1.00 0.00 H HETATM 115 H50 UNL 1 -1.503 1.329 1.748 1.00 0.00 H HETATM 116 H51 UNL 1 -0.486 1.054 3.918 1.00 0.00 H HETATM 117 H52 UNL 1 -2.206 1.276 4.036 1.00 0.00 H HETATM 118 H53 UNL 1 -0.909 2.351 5.775 1.00 0.00 H HETATM 119 H54 UNL 1 -2.001 3.506 4.941 1.00 0.00 H HETATM 120 H55 UNL 1 0.003 4.604 5.480 1.00 0.00 H HETATM 121 H56 UNL 1 0.040 4.469 3.716 1.00 0.00 H HETATM 122 H57 UNL 1 1.685 2.652 5.586 1.00 0.00 H HETATM 123 H58 UNL 1 2.202 4.154 4.745 1.00 0.00 H HETATM 124 H59 UNL 1 1.471 1.563 3.214 1.00 0.00 H HETATM 125 H60 UNL 1 2.052 3.089 2.562 1.00 0.00 H HETATM 126 H61 UNL 1 3.959 3.026 4.022 1.00 0.00 H HETATM 127 H62 UNL 1 3.916 1.735 2.830 1.00 0.00 H HETATM 128 H63 UNL 1 3.321 1.576 5.923 1.00 0.00 H HETATM 129 H64 UNL 1 4.173 -0.631 5.817 1.00 0.00 H HETATM 130 H65 UNL 1 4.346 -0.061 2.735 1.00 0.00 H HETATM 131 H66 UNL 1 5.568 -0.940 3.725 1.00 0.00 H HETATM 132 H67 UNL 1 2.610 -1.761 3.309 1.00 0.00 H HETATM 133 H68 UNL 1 3.445 -3.932 3.193 1.00 0.00 H HETATM 134 H69 UNL 1 6.237 -2.686 3.857 1.00 0.00 H HETATM 135 H70 UNL 1 5.613 -4.250 4.350 1.00 0.00 H HETATM 136 H71 UNL 1 7.239 -4.394 2.519 1.00 0.00 H HETATM 137 H72 UNL 1 5.667 -5.136 2.141 1.00 0.00 H HETATM 138 H73 UNL 1 6.794 -2.409 1.157 1.00 0.00 H HETATM 139 H74 UNL 1 5.127 -2.993 0.793 1.00 0.00 H HETATM 140 H75 UNL 1 7.807 -4.388 0.241 1.00 0.00 H HETATM 141 H76 UNL 1 6.246 -5.084 -0.249 1.00 0.00 H HETATM 142 H77 UNL 1 6.071 -2.505 -1.302 1.00 0.00 H HETATM 143 H78 UNL 1 7.838 -2.977 -1.562 1.00 0.00 H HETATM 144 H79 UNL 1 6.533 -4.021 -2.207 1.00 0.00 H CONECT 1 2 66 67 68 CONECT 2 3 69 70 CONECT 3 4 4 71 CONECT 4 5 72 CONECT 5 6 73 74 CONECT 6 7 8 75 CONECT 7 76 CONECT 8 9 9 77 CONECT 9 10 78 CONECT 10 11 11 79 CONECT 11 12 80 CONECT 12 13 81 82 CONECT 13 14 14 83 CONECT 14 15 84 CONECT 15 16 16 85 CONECT 16 17 86 CONECT 17 18 19 87 CONECT 18 88 CONECT 19 20 20 89 CONECT 20 21 90 CONECT 21 22 91 92 CONECT 22 23 93 94 CONECT 23 24 95 96 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 97 98 CONECT 28 29 46 99 CONECT 29 30 100 101 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 102 CONECT 34 35 CONECT 35 36 44 103 CONECT 36 37 38 104 CONECT 37 105 CONECT 38 39 40 106 CONECT 39 107 CONECT 40 41 42 108 CONECT 41 109 CONECT 42 43 44 110 CONECT 43 111 CONECT 44 45 112 CONECT 45 113 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 114 115 CONECT 50 51 116 117 CONECT 51 52 118 119 CONECT 52 53 120 121 CONECT 53 54 122 123 CONECT 54 55 124 125 CONECT 55 56 126 127 CONECT 56 57 57 128 CONECT 57 58 129 CONECT 58 59 130 131 CONECT 59 60 60 132 CONECT 60 61 133 CONECT 61 62 134 135 CONECT 62 63 136 137 CONECT 63 64 138 139 CONECT 64 65 140 141 CONECT 65 142 143 144 END SMILES for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)))[H][C@@](COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC INCHI for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z)))InChI=1S/C49H79O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-29-36-43(53)63-41(38-62-65(59,60)64-49-47(57)45(55)44(54)46(56)48(49)58)37-61-42(52)35-30-24-28-34-40(51)33-27-22-19-17-18-21-26-32-39(50)31-25-6-4-2/h6,9-10,12-13,18-19,21-22,25-28,32-34,39-41,44-51,54-58H,3-5,7-8,11,14-17,20,23-24,29-31,35-38H2,1-2H3,(H,59,60)/b10-9-,13-12-,21-18-,22-19-,25-6-,32-26+,33-27+,34-28-/t39-,40-,41-,44-,45-,46+,47-,48-,49-/m1/s1 3D Structure for HMDB0276720 (PI(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/18:2(9Z,12Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H79O15P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 939.13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 938.515658842 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H79O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-29-36-43(53)63-41(38-62-65(59,60)64-49-47(57)45(55)44(54)46(56)48(49)58)37-61-42(52)35-30-24-28-34-40(51)33-27-22-19-17-18-21-26-32-39(50)31-25-6-4-2/h6,9-10,12-13,18-19,21-22,25-28,32-34,39-41,44-51,54-58H,3-5,7-8,11,14-17,20,23-24,29-31,35-38H2,1-2H3,(H,59,60)/b10-9-,13-12-,21-18-,22-19-,25-6-,32-26+,33-27+,34-28-/t39-,40-,41-,44-,45-,46+,47-,48-,49-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DYMLXQFLCAAMBB-LBFLDVIKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
