Showing metabocard for PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) (HMDB0276795)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 06:25:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:00:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0276795 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)) 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(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)), in particular, consists of one chain of 6Z,9Z,12Z-octadecatrienoyl at the C-1 position and one chain of Lipoxin A4 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 HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))
PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
Mrv1652309132108262D
65 65 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))HMDB0276795
RDKit 3D
PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
141141 0 0 0 0 0 0 0 0999 V2000
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55 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
38 29 1 0
1 65 1 0
1 66 1 0
1 67 1 0
2 68 1 0
2 69 1 0
3 70 1 0
3 71 1 0
4 72 1 0
4 73 1 0
5 74 1 0
5 75 1 0
6 76 1 0
7 77 1 0
8 78 1 0
8 79 1 0
9 80 1 0
10 81 1 0
11 82 1 0
11 83 1 0
12 84 1 0
13 85 1 0
14 86 1 0
14 87 1 0
15 88 1 0
15 89 1 0
16 90 1 0
16 91 1 0
17 92 1 0
17 93 1 0
21 94 1 0
21 95 1 0
22 96 1 6
23 97 1 0
23 98 1 0
27 99 1 0
29100 1 6
30101 1 1
31102 1 0
32103 1 6
33104 1 0
34105 1 1
35106 1 0
36107 1 1
37108 1 0
38109 1 6
39110 1 0
43111 1 0
43112 1 0
44113 1 0
44114 1 0
45115 1 0
45116 1 0
46117 1 6
47118 1 0
48119 1 1
49120 1 0
50121 1 0
51122 1 0
52123 1 0
53124 1 0
54125 1 0
55126 1 0
56127 1 0
57128 1 0
58129 1 6
59130 1 0
60131 1 0
60132 1 0
61133 1 0
61134 1 0
62135 1 0
62136 1 0
63137 1 0
63138 1 0
64139 1 0
64140 1 0
64141 1 0
M END
3D SDF for HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))
PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
Mrv1652309132108262D
65 65 0 0 1 0 999 V2000
-3.8021 0.3608 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
-8.0828 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9078 0.3564 0.0000 C 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
-11.1610 0.3564 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
-13.4142 0.3564 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 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
-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 2 0 0 0 0 0 0 0 0 0
-6.3661 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 -0.3549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0802 0.4166 0.0000 O 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
-9.9366 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6508 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4758 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1899 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9040 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6181 -0.3549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6181 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3322 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0463 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7605 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4746 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1887 -0.7679 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 42 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 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 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
42 43 2 0 0 0 0
42 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 6 0 0 0
47 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 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 6 0 0 0
59 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
M END
> <DATABASE_ID>
HMDB0276795
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC[C@H](O)[C@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H77O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-40(51)60-34-37(35-61-64(58,59)63-47-45(56)43(54)42(53)44(55)46(47)57)62-41(52)33-27-31-39(50)38(49)30-25-21-19-18-20-24-29-36(48)28-23-6-4-2/h9-10,12-13,15-16,18-21,24-25,29-30,36-39,42-50,53-57H,3-8,11,14,17,22-23,26-28,31-35H2,1-2H3,(H,58,59)/b10-9-,13-12-,16-15-,20-18-,21-19+,29-24+,30-25+/t36-,37+,38-,39-,42-,43-,44+,45+,46+,47-/m0/s1
> <INCHI_KEY>
PZYPFVPJWXDQJH-VGMVVZMFSA-N
> <FORMULA>
C47H77O16P
> <MOLECULAR_WEIGHT>
929.091
> <EXACT_MASS>
928.494923397
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
101.53210040648095
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.10
> <JCHEM_LOGP>
5.591490542333334
> <ALOGPS_LOGS>
-5.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.339187723677803
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552450366277
> <JCHEM_PKA_STRONGEST_BASIC>
-3.17031523276117
> <JCHEM_POLAR_SURFACE_AREA>
270.19999999999993
> <JCHEM_REFRACTIVITY>
250.38250000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.67e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))HMDB0276795
RDKit 3D
PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
141141 0 0 0 0 0 0 0 0999 V2000
0.4662 -1.4506 -7.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 -2.1272 -6.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6017 -1.4309 -6.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 -0.0146 -5.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 0.5203 -5.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 -0.1822 -4.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 0.1873 -2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 1.6988 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 2.0680 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 2.4677 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 2.6912 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 4.1128 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 4.7339 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5174 4.2552 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 5.1910 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 4.8768 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 3.7963 -3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 2.3644 -2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 1.6679 -2.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 1.8239 -2.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 0.4934 -2.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -0.0807 -1.5542 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4443 0.6187 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 -0.2179 0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 0.4115 2.2804 P 0 0 0 0 0 5 0 0 0 0 0 0
0.5762 0.0270 3.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -0.5563 3.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 1.9700 2.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 2.3076 2.7762 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6832 3.7807 2.6605 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0360 4.2651 1.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 4.1832 2.6632 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3412 5.5536 2.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 3.4642 3.7225 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9262 2.6556 3.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 2.7000 4.7132 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6242 3.4809 5.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 1.8054 4.0629 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1669 1.4934 4.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -1.4893 -1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 -2.4183 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 -1.9893 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -3.8381 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -4.5256 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 -3.9845 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 -4.9352 1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9569 -6.2028 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2671 -4.4664 2.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9448 -3.2718 1.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 -4.0361 3.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 -4.1778 3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -3.7432 4.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 -3.3684 5.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -2.9272 6.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.6792 6.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.7735 5.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 -2.5976 5.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -2.6749 3.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8878 -3.8885 3.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 -1.6437 4.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 -1.5414 2.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3776 -0.4951 3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2481 -0.3697 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3141 0.6778 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -0.3555 -7.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4429 -1.8964 -7.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 -1.3889 -8.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 -2.3710 -5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5920 -3.1429 -6.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 -2.0497 -5.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 -1.5091 -7.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 0.0830 -5.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 0.6257 -6.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 1.6138 -5.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 0.2377 -6.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 -1.2895 -4.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 -0.3327 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 1.8634 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0174 2.2723 -3.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 1.9321 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 2.7927 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 2.1115 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 2.1951 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 4.6278 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 5.8157 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7513 3.2482 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3566 4.1953 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 6.1965 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 5.3932 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 4.8321 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 5.8536 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 4.0690 -3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 3.8660 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 -0.1422 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 0.4099 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -0.0310 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 0.5896 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 1.6204 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 -1.4153 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 1.8300 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 4.2907 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 4.4786 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5098 3.8204 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5028 5.9864 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 4.2697 4.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0024 1.8318 3.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 1.9556 5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 3.8605 5.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 0.8148 3.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3587 0.6508 5.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -4.4587 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 -4.0393 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 -5.5984 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 -4.4942 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 -3.6128 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1505 -3.1077 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2793 -5.1728 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 -6.3978 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 -5.1882 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 -3.2377 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 -3.5661 4.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -4.7317 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1367 -4.3495 3.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 -2.9209 5.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 -2.7767 7.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 -2.3823 7.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7216 -2.9237 4.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9853 -2.4576 6.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 -2.2845 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 -4.3481 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 -0.6549 4.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 -1.9723 5.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8089 -2.4810 2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6495 -1.2110 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 0.4305 3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0240 -0.9097 3.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5904 -0.2098 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7606 -1.3569 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3396 0.2853 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2774 1.1896 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1355 1.4374 1.2981 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 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
22 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
38 29 1 0
1 65 1 0
1 66 1 0
1 67 1 0
2 68 1 0
2 69 1 0
3 70 1 0
3 71 1 0
4 72 1 0
4 73 1 0
5 74 1 0
5 75 1 0
6 76 1 0
7 77 1 0
8 78 1 0
8 79 1 0
9 80 1 0
10 81 1 0
11 82 1 0
11 83 1 0
12 84 1 0
13 85 1 0
14 86 1 0
14 87 1 0
15 88 1 0
15 89 1 0
16 90 1 0
16 91 1 0
17 92 1 0
17 93 1 0
21 94 1 0
21 95 1 0
22 96 1 6
23 97 1 0
23 98 1 0
27 99 1 0
29100 1 6
30101 1 1
31102 1 0
32103 1 6
33104 1 0
34105 1 1
35106 1 0
36107 1 1
37108 1 0
38109 1 6
39110 1 0
43111 1 0
43112 1 0
44113 1 0
44114 1 0
45115 1 0
45116 1 0
46117 1 6
47118 1 0
48119 1 1
49120 1 0
50121 1 0
51122 1 0
52123 1 0
53124 1 0
54125 1 0
55126 1 0
56127 1 0
57128 1 0
58129 1 6
59130 1 0
60131 1 0
60132 1 0
61133 1 0
61134 1 0
62135 1 0
62136 1 0
63137 1 0
63138 1 0
64139 1 0
64140 1 0
64141 1 0
M END
PDB for HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND MOLECULE: PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,1 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 -3.114 1.440 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 -3.677 -0.664 0.000 0.00 0.00 H+0 HETATM 6 O UNK 0 -5.217 -0.664 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 0.879 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 0.879 3.748 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 3.748 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 2.209 2.977 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.209 1.438 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.423 1.437 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.423 2.877 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 1.437 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 1.437 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -15.088 0.665 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 C UNK 0 -17.961 1.437 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -19.294 0.665 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -20.834 0.665 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -22.167 1.437 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -23.500 0.665 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -25.040 0.665 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -26.373 1.437 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -27.706 0.665 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -29.039 1.437 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -30.372 0.665 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -31.705 1.437 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.551 -1.434 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.551 -2.874 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.884 -0.662 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.217 -1.434 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.550 -0.662 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.883 -1.434 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -11.883 -2.874 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -13.216 -0.662 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -13.216 0.778 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -14.549 -1.434 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -15.882 -0.662 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -17.215 -1.434 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -18.548 -0.662 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -19.881 -1.434 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -21.421 -1.434 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -22.754 -0.662 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -24.088 -1.434 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -25.421 -0.662 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -25.421 0.778 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -26.754 -1.434 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -28.087 -0.662 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -29.420 -1.434 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -30.753 -0.662 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -32.086 -1.434 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 42 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 CONECT 31 30 32 CONECT 32 31 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 CONECT 42 6 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 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 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 MASTER 0 0 0 0 0 0 0 0 65 0 130 0 END 3D PDB for HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))COMPND HMDB0276795 HETATM 1 C1 UNL 1 0.466 -1.451 -7.652 1.00 0.00 C HETATM 2 C2 UNL 1 -0.256 -2.127 -6.573 1.00 0.00 C HETATM 3 C3 UNL 1 -1.602 -1.431 -6.229 1.00 0.00 C HETATM 4 C4 UNL 1 -1.463 -0.015 -5.844 1.00 0.00 C HETATM 5 C5 UNL 1 -2.810 0.520 -5.323 1.00 0.00 C HETATM 6 C6 UNL 1 -3.091 -0.182 -4.077 1.00 0.00 C HETATM 7 C7 UNL 1 -3.196 0.187 -2.854 1.00 0.00 C HETATM 8 C8 UNL 1 -3.004 1.699 -2.643 1.00 0.00 C HETATM 9 C9 UNL 1 -4.338 2.068 -1.842 1.00 0.00 C HETATM 10 C10 UNL 1 -4.098 2.468 -0.691 1.00 0.00 C HETATM 11 C11 UNL 1 -3.007 2.691 0.194 1.00 0.00 C HETATM 12 C12 UNL 1 -2.827 4.113 0.627 1.00 0.00 C HETATM 13 C13 UNL 1 -1.706 4.734 0.381 1.00 0.00 C HETATM 14 C14 UNL 1 -0.517 4.255 -0.298 1.00 0.00 C HETATM 15 C15 UNL 1 -0.113 5.191 -1.416 1.00 0.00 C HETATM 16 C16 UNL 1 1.044 4.877 -2.249 1.00 0.00 C HETATM 17 C17 UNL 1 1.181 3.796 -3.200 1.00 0.00 C HETATM 18 C18 UNL 1 1.302 2.364 -2.889 1.00 0.00 C HETATM 19 O1 UNL 1 0.326 1.668 -2.613 1.00 0.00 O HETATM 20 O2 UNL 1 2.555 1.824 -2.918 1.00 0.00 O HETATM 21 C19 UNL 1 2.902 0.493 -2.706 1.00 0.00 C HETATM 22 C20 UNL 1 2.184 -0.081 -1.554 1.00 0.00 C HETATM 23 C21 UNL 1 2.444 0.619 -0.245 1.00 0.00 C HETATM 24 O3 UNL 1 1.859 -0.218 0.775 1.00 0.00 O HETATM 25 P1 UNL 1 1.879 0.412 2.280 1.00 0.00 P HETATM 26 O4 UNL 1 0.576 0.027 3.054 1.00 0.00 O HETATM 27 O5 UNL 1 3.049 -0.556 3.137 1.00 0.00 O HETATM 28 O6 UNL 1 2.196 1.970 2.622 1.00 0.00 O HETATM 29 C22 UNL 1 3.544 2.308 2.776 1.00 0.00 C HETATM 30 C23 UNL 1 3.683 3.781 2.661 1.00 0.00 C HETATM 31 O7 UNL 1 3.036 4.265 1.490 1.00 0.00 O HETATM 32 C24 UNL 1 5.136 4.183 2.663 1.00 0.00 C HETATM 33 O8 UNL 1 5.341 5.554 2.691 1.00 0.00 O HETATM 34 C25 UNL 1 5.950 3.464 3.722 1.00 0.00 C HETATM 35 O9 UNL 1 6.926 2.656 3.159 1.00 0.00 O HETATM 36 C26 UNL 1 5.151 2.700 4.713 1.00 0.00 C HETATM 37 O10 UNL 1 4.624 3.481 5.712 1.00 0.00 O HETATM 38 C27 UNL 1 4.130 1.805 4.063 1.00 0.00 C HETATM 39 O11 UNL 1 3.167 1.493 4.990 1.00 0.00 O HETATM 40 O12 UNL 1 2.533 -1.489 -1.281 1.00 0.00 O HETATM 41 C28 UNL 1 1.529 -2.418 -1.489 1.00 0.00 C HETATM 42 O13 UNL 1 0.437 -1.989 -1.974 1.00 0.00 O HETATM 43 C29 UNL 1 1.646 -3.838 -1.179 1.00 0.00 C HETATM 44 C30 UNL 1 2.847 -4.526 -0.765 1.00 0.00 C HETATM 45 C31 UNL 1 3.524 -3.985 0.504 1.00 0.00 C HETATM 46 C32 UNL 1 4.517 -4.935 1.059 1.00 0.00 C HETATM 47 O14 UNL 1 3.957 -6.203 1.393 1.00 0.00 O HETATM 48 C33 UNL 1 5.267 -4.466 2.246 1.00 0.00 C HETATM 49 O15 UNL 1 5.945 -3.272 1.829 1.00 0.00 O HETATM 50 C34 UNL 1 4.428 -4.036 3.377 1.00 0.00 C HETATM 51 C35 UNL 1 3.088 -4.178 3.411 1.00 0.00 C HETATM 52 C36 UNL 1 2.333 -3.743 4.470 1.00 0.00 C HETATM 53 C37 UNL 1 1.636 -3.368 5.383 1.00 0.00 C HETATM 54 C38 UNL 1 0.858 -2.927 6.462 1.00 0.00 C HETATM 55 C39 UNL 1 -0.412 -2.679 6.364 1.00 0.00 C HETATM 56 C40 UNL 1 -1.180 -2.773 5.090 1.00 0.00 C HETATM 57 C41 UNL 1 -2.502 -2.598 5.233 1.00 0.00 C HETATM 58 C42 UNL 1 -3.315 -2.675 3.932 1.00 0.00 C HETATM 59 O16 UNL 1 -3.888 -3.889 3.766 1.00 0.00 O HETATM 60 C43 UNL 1 -4.444 -1.644 4.153 1.00 0.00 C HETATM 61 C44 UNL 1 -5.293 -1.541 2.947 1.00 0.00 C HETATM 62 C45 UNL 1 -6.378 -0.495 3.158 1.00 0.00 C HETATM 63 C46 UNL 1 -7.248 -0.370 1.966 1.00 0.00 C HETATM 64 C47 UNL 1 -8.314 0.678 2.083 1.00 0.00 C HETATM 65 H1 UNL 1 0.628 -0.355 -7.353 1.00 0.00 H HETATM 66 H2 UNL 1 1.443 -1.896 -7.873 1.00 0.00 H HETATM 67 H3 UNL 1 -0.155 -1.389 -8.588 1.00 0.00 H HETATM 68 H4 UNL 1 0.336 -2.371 -5.678 1.00 0.00 H HETATM 69 H5 UNL 1 -0.592 -3.143 -6.966 1.00 0.00 H HETATM 70 H6 UNL 1 -2.108 -2.050 -5.496 1.00 0.00 H HETATM 71 H7 UNL 1 -2.178 -1.509 -7.204 1.00 0.00 H HETATM 72 H8 UNL 1 -0.700 0.083 -5.025 1.00 0.00 H HETATM 73 H9 UNL 1 -1.206 0.626 -6.690 1.00 0.00 H HETATM 74 H10 UNL 1 -2.729 1.614 -5.273 1.00 0.00 H HETATM 75 H11 UNL 1 -3.528 0.238 -6.103 1.00 0.00 H HETATM 76 H12 UNL 1 -3.252 -1.289 -4.216 1.00 0.00 H HETATM 77 H13 UNL 1 -3.411 -0.333 -1.960 1.00 0.00 H HETATM 78 H14 UNL 1 -2.225 1.863 -1.971 1.00 0.00 H HETATM 79 H15 UNL 1 -3.017 2.272 -3.537 1.00 0.00 H HETATM 80 H16 UNL 1 -5.202 1.932 -2.403 1.00 0.00 H HETATM 81 H17 UNL 1 -5.116 2.793 -0.103 1.00 0.00 H HETATM 82 H18 UNL 1 -3.315 2.112 1.206 1.00 0.00 H HETATM 83 H19 UNL 1 -2.047 2.195 -0.042 1.00 0.00 H HETATM 84 H20 UNL 1 -3.632 4.628 1.160 1.00 0.00 H HETATM 85 H21 UNL 1 -1.667 5.816 0.759 1.00 0.00 H HETATM 86 H22 UNL 1 -0.751 3.248 -0.727 1.00 0.00 H HETATM 87 H23 UNL 1 0.357 4.195 0.408 1.00 0.00 H HETATM 88 H24 UNL 1 0.041 6.196 -0.883 1.00 0.00 H HETATM 89 H25 UNL 1 -1.012 5.393 -2.054 1.00 0.00 H HETATM 90 H26 UNL 1 1.936 4.832 -1.474 1.00 0.00 H HETATM 91 H27 UNL 1 1.325 5.854 -2.795 1.00 0.00 H HETATM 92 H28 UNL 1 1.956 4.069 -3.991 1.00 0.00 H HETATM 93 H29 UNL 1 0.207 3.866 -3.868 1.00 0.00 H HETATM 94 H30 UNL 1 2.696 -0.142 -3.621 1.00 0.00 H HETATM 95 H31 UNL 1 4.016 0.410 -2.549 1.00 0.00 H HETATM 96 H32 UNL 1 1.066 -0.031 -1.800 1.00 0.00 H HETATM 97 H33 UNL 1 3.518 0.590 -0.083 1.00 0.00 H HETATM 98 H34 UNL 1 2.071 1.620 -0.241 1.00 0.00 H HETATM 99 H35 UNL 1 3.165 -1.415 2.679 1.00 0.00 H HETATM 100 H36 UNL 1 4.151 1.830 1.952 1.00 0.00 H HETATM 101 H37 UNL 1 3.186 4.291 3.546 1.00 0.00 H HETATM 102 H38 UNL 1 2.121 4.479 1.777 1.00 0.00 H HETATM 103 H39 UNL 1 5.510 3.820 1.669 1.00 0.00 H HETATM 104 H40 UNL 1 4.503 5.986 2.344 1.00 0.00 H HETATM 105 H41 UNL 1 6.495 4.270 4.290 1.00 0.00 H HETATM 106 H42 UNL 1 7.002 1.832 3.723 1.00 0.00 H HETATM 107 H43 UNL 1 5.880 1.956 5.216 1.00 0.00 H HETATM 108 H44 UNL 1 3.730 3.860 5.406 1.00 0.00 H HETATM 109 H45 UNL 1 4.628 0.815 3.820 1.00 0.00 H HETATM 110 H46 UNL 1 3.359 0.651 5.467 1.00 0.00 H HETATM 111 H47 UNL 1 1.117 -4.459 -1.964 1.00 0.00 H HETATM 112 H48 UNL 1 0.897 -4.039 -0.289 1.00 0.00 H HETATM 113 H49 UNL 1 2.620 -5.598 -0.587 1.00 0.00 H HETATM 114 H50 UNL 1 3.640 -4.494 -1.591 1.00 0.00 H HETATM 115 H51 UNL 1 2.776 -3.613 1.146 1.00 0.00 H HETATM 116 H52 UNL 1 4.150 -3.108 0.114 1.00 0.00 H HETATM 117 H53 UNL 1 5.279 -5.173 0.262 1.00 0.00 H HETATM 118 H54 UNL 1 3.095 -6.398 1.059 1.00 0.00 H HETATM 119 H55 UNL 1 6.048 -5.188 2.575 1.00 0.00 H HETATM 120 H56 UNL 1 5.983 -3.238 0.835 1.00 0.00 H HETATM 121 H57 UNL 1 4.815 -3.566 4.292 1.00 0.00 H HETATM 122 H58 UNL 1 2.704 -4.732 2.563 1.00 0.00 H HETATM 123 H59 UNL 1 1.137 -4.350 3.964 1.00 0.00 H HETATM 124 H60 UNL 1 2.799 -2.921 5.980 1.00 0.00 H HETATM 125 H61 UNL 1 1.291 -2.777 7.464 1.00 0.00 H HETATM 126 H62 UNL 1 -0.977 -2.382 7.249 1.00 0.00 H HETATM 127 H63 UNL 1 -0.722 -2.924 4.200 1.00 0.00 H HETATM 128 H64 UNL 1 -2.985 -2.458 6.142 1.00 0.00 H HETATM 129 H65 UNL 1 -2.716 -2.285 3.134 1.00 0.00 H HETATM 130 H66 UNL 1 -3.538 -4.348 2.944 1.00 0.00 H HETATM 131 H67 UNL 1 -4.027 -0.655 4.434 1.00 0.00 H HETATM 132 H68 UNL 1 -5.093 -1.972 5.014 1.00 0.00 H HETATM 133 H69 UNL 1 -5.809 -2.481 2.735 1.00 0.00 H HETATM 134 H70 UNL 1 -4.649 -1.211 2.103 1.00 0.00 H HETATM 135 H71 UNL 1 -5.937 0.431 3.484 1.00 0.00 H HETATM 136 H72 UNL 1 -7.024 -0.910 3.999 1.00 0.00 H HETATM 137 H73 UNL 1 -6.590 -0.210 1.088 1.00 0.00 H HETATM 138 H74 UNL 1 -7.761 -1.357 1.769 1.00 0.00 H HETATM 139 H75 UNL 1 -9.340 0.285 1.848 1.00 0.00 H HETATM 140 H76 UNL 1 -8.277 1.190 3.080 1.00 0.00 H HETATM 141 H77 UNL 1 -8.136 1.437 1.298 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 68 69 CONECT 3 4 70 71 CONECT 4 5 72 73 CONECT 5 6 74 75 CONECT 6 7 7 76 CONECT 7 8 77 CONECT 8 9 78 79 CONECT 9 10 10 80 CONECT 10 11 81 CONECT 11 12 82 83 CONECT 12 13 13 84 CONECT 13 14 85 CONECT 14 15 86 87 CONECT 15 16 88 89 CONECT 16 17 90 91 CONECT 17 18 92 93 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 94 95 CONECT 22 23 40 96 CONECT 23 24 97 98 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 99 CONECT 28 29 CONECT 29 30 38 100 CONECT 30 31 32 101 CONECT 31 102 CONECT 32 33 34 103 CONECT 33 104 CONECT 34 35 36 105 CONECT 35 106 CONECT 36 37 38 107 CONECT 37 108 CONECT 38 39 109 CONECT 39 110 CONECT 40 41 CONECT 41 42 42 43 CONECT 43 44 111 112 CONECT 44 45 113 114 CONECT 45 46 115 116 CONECT 46 47 48 117 CONECT 47 118 CONECT 48 49 50 119 CONECT 49 120 CONECT 50 51 51 121 CONECT 51 52 122 CONECT 52 53 53 123 CONECT 53 54 124 CONECT 54 55 55 125 CONECT 55 56 126 CONECT 56 57 57 127 CONECT 57 58 128 CONECT 58 59 60 129 CONECT 59 130 CONECT 60 61 131 132 CONECT 61 62 133 134 CONECT 62 63 135 136 CONECT 63 64 137 138 CONECT 64 139 140 141 END SMILES for HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC[C@H](O)[C@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC INCHI for HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S)))InChI=1S/C47H77O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-40(51)60-34-37(35-61-64(58,59)63-47-45(56)43(54)42(53)44(55)46(47)57)62-41(52)33-27-31-39(50)38(49)30-25-21-19-18-20-24-29-36(48)28-23-6-4-2/h9-10,12-13,15-16,18-21,24-25,29-30,36-39,42-50,53-57H,3-8,11,14,17,22-23,26-28,31-35H2,1-2H3,(H,58,59)/b10-9-,13-12-,16-15-,20-18-,21-19+,29-24+,30-25+/t36-,37+,38-,39-,42-,43-,44+,45+,46+,47-/m0/s1 3D Structure for HMDB0276795 (PI(18:3(6Z,9Z,12Z)/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H77O16P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 929.091 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 928.494923397 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}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)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC[C@H](O)[C@@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H77O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-40(51)60-34-37(35-61-64(58,59)63-47-45(56)43(54)42(53)44(55)46(47)57)62-41(52)33-27-31-39(50)38(49)30-25-21-19-18-20-24-29-36(48)28-23-6-4-2/h9-10,12-13,15-16,18-21,24-25,29-30,36-39,42-50,53-57H,3-8,11,14,17,22-23,26-28,31-35H2,1-2H3,(H,58,59)/b10-9-,13-12-,16-15-,20-18-,21-19+,29-24+,30-25+/t36-,37+,38-,39-,42-,43-,44+,45+,46+,47-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PZYPFVPJWXDQJH-VGMVVZMFSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
