Showing metabocard for PI(PGE1/20:3(5Z,8Z,11Z)) (HMDB0277368)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 07:37:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:01:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0277368 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PI(PGE1/20:3(5Z,8Z,11Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PI(PGE1/20:3(5Z,8Z,11Z)) 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(PGE1/20:3(5Z,8Z,11Z)), in particular, consists of one chain of Prostaglandin E1 at the C-1 position and one chain of 5Z,8Z,11Z-eicosatrienoyl 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 HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z)))
Mrv1652309132109372D
66 67 0 0 1 0 999 V2000
9.2279 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9168 2.2626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2153 1.8285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0915 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 2.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8468 1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 3.1252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7633 3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2965 4.4252 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.4397 4.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 4.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0178 5.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4179 6.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1392 6.7996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6723 7.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4841 7.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7628 6.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8677 6.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4417 6.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8533 5.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3202 4.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5989 4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1988 3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4775 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8114 2.1405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2713 2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2021 2.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9927 3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2540 3.6936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0695 2.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9753 4.4701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8184 5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3180 5.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1432 6.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9324 7.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0527 6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9039 6.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4186 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1904 6.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8392 5.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4590 7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9512 8.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3305 8.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 8.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 8.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8693 8.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 9.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 9.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 9.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4708 9.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 8.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 8.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 7.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 6.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 6.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 6.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 6.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7113 6.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5215 6.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7915 5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5572 4.0928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6420 3.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0903 4.7224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6399 5.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
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5 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
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24 25 1 0 0 0 0
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25 26 1 1 0 0 0
26 27 2 0 0 0 0
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29 30 1 1 0 0 0
29 31 1 0 0 0 0
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32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
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61 62 1 0 0 0 0
7 63 1 0 0 0 0
63 64 1 6 0 0 0
63 65 1 0 0 0 0
31 65 1 0 0 0 0
65 66 1 6 0 0 0
M END
3D MOL for HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z)))HMDB0277368
RDKit 3D
PI(PGE1/20:3(5Z,8Z,11Z))
149150 0 0 0 0 0 0 0 0999 V2000
13.4196 3.3035 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7841 3.1400 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2445 1.8138 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5285 1.1644 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0819 0.8002 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9587 -0.1854 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5984 -0.6215 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5684 0.2790 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0985 1.4326 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8855 1.6220 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7228 0.7828 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6644 -0.4694 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 -1.6278 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2896 -1.7665 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0261 -2.2724 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9720 -2.5747 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 -2.5297 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -1.6126 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 -0.2195 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 0.5952 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 1.8077 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3465 0.0979 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 0.8031 0.9039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1808 0.8406 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -0.2238 3.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6873 4.5253 0.9110 C 0 0 1 0 0 0 0 0 0 0 0 0
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52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
56 59 1 0
59 60 1 0
54 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
60 23 1 0
65 34 1 0
1 67 1 0
1 68 1 0
1 69 1 0
2 70 1 0
2 71 1 0
3 72 1 0
3 73 1 0
4 74 1 0
4 75 1 0
5 76 1 0
5 77 1 0
6 78 1 0
6 79 1 0
7 80 1 0
7 81 1 0
8 82 1 0
8 83 1 0
9 84 1 0
10 85 1 0
11 86 1 0
11 87 1 0
12 88 1 0
13 89 1 0
14 90 1 0
14 91 1 0
15 92 1 0
16 93 1 0
17 94 1 0
17 95 1 0
18 96 1 0
18 97 1 0
19 98 1 0
19 99 1 0
23100 1 6
24101 1 0
24102 1 0
28103 1 0
28104 1 0
29105 1 0
29106 1 0
30107 1 0
30108 1 0
31109 1 0
31110 1 0
32111 1 0
32112 1 0
33113 1 0
33114 1 0
34115 1 6
37116 1 0
37117 1 0
38118 1 6
39119 1 0
40120 1 1
41121 1 0
42122 1 0
43123 1 1
44124 1 0
45125 1 0
45126 1 0
46127 1 0
46128 1 0
47129 1 0
47130 1 0
48131 1 0
48132 1 0
49133 1 0
49134 1 0
49135 1 0
50136 1 6
51137 1 0
52138 1 1
53139 1 0
54140 1 6
58141 1 0
60142 1 0
60143 1 0
61144 1 6
62145 1 0
63146 1 6
64147 1 0
65148 1 1
66149 1 0
M END
3D SDF for HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z)))
Mrv1652309132109372D
66 67 0 0 1 0 999 V2000
9.2279 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9168 2.2626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2153 1.8285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0915 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 2.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8468 1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 3.1252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7633 3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2965 4.4252 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.4397 4.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 4.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0178 5.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4179 6.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1392 6.7996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6723 7.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4841 7.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7628 6.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8677 6.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4417 6.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8533 5.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3202 4.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5989 4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1988 3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4775 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8114 2.1405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2713 2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2021 2.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9927 3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2540 3.6936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0695 2.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9753 4.4701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8184 5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3180 5.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1432 6.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9324 7.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0527 6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9039 6.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4186 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1904 6.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8392 5.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4590 7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9512 8.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3305 8.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 8.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 8.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8693 8.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 9.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 9.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 9.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4708 9.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 8.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 8.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 7.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 6.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 6.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 6.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 6.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7113 6.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5215 6.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7915 5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5572 4.0928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6420 3.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0903 4.7224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6399 5.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 1 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
14 41 1 6 0 0 0
41 42 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 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 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 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
7 63 1 0 0 0 0
63 64 1 6 0 0 0
63 65 1 0 0 0 0
31 65 1 0 0 0 0
65 66 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0277368
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC1)[C@H](O)[C@H](O)[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C49H83O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)64-37-34-62-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)47(58)49(48(59)46(57)44(38)55)65-66(60,61)63-35-37/h12-13,15-16,18-19,31-32,36-39,41,44-50,52,55-59H,3-11,14,17,20-30,33-35H2,1-2H3,(H,60,61)/b13-12-,16-15-,19-18-,32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49+/m0/s1
> <INCHI_KEY>
IHPQGYPCMUUWKB-ZAELRDEBSA-N
> <FORMULA>
C49H83O16P
> <MOLECULAR_WEIGHT>
959.161
> <EXACT_MASS>
958.541873591
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
105.19309359517338
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,6R,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosan-6-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
> <ALOGPS_LOGP>
4.54
> <JCHEM_LOGP>
6.902823863000004
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.553877864280157
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8334189273729526
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6264867108849868
> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996
> <JCHEM_REFRACTIVITY>
253.61170000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosan-6-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z)))HMDB0277368
RDKit 3D
PI(PGE1/20:3(5Z,8Z,11Z))
149150 0 0 0 0 0 0 0 0999 V2000
13.4196 3.3035 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7841 3.1400 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2445 1.8138 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5285 1.1644 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0819 0.8002 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9587 -0.1854 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5984 -0.6215 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5684 0.2790 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0985 1.4326 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8855 1.6220 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7228 0.7828 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6644 -0.4694 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 -1.6278 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2896 -1.7665 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0261 -2.2724 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9720 -2.5747 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 -2.5297 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -1.6126 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 -0.2195 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 0.5952 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 1.8077 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3465 0.0979 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 0.8031 0.9039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1808 0.8406 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -0.2238 3.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1458 -1.5608 2.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 -2.4101 2.8664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -2.1215 2.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -3.1466 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 -4.4967 2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 -4.5107 2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1275 -4.6048 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 -3.5783 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1208 -3.5874 0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2581 -2.6779 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3687 -2.9155 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2506 -1.3718 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7962 -0.2277 0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8849 0.3049 0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8177 0.9047 0.0092 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2457 2.1074 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2463 3.2893 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6873 4.5253 0.9110 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8229 5.5465 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0784 4.8813 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0037 3.7219 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4054 3.9941 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5523 4.2600 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0820 3.0808 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4175 1.2250 -1.3635 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2636 2.0392 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1599 0.0638 -2.2759 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7583 0.2316 -3.5299 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 -0.2308 -2.5400 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8401 0.2282 -1.5861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 0.5073 -2.1340 P 0 0 0 0 0 5 0 0 0 0 0 0
-2.3183 1.3579 -3.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.9999 -2.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 1.2516 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 0.3480 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5103 -1.7427 -2.7154 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5209 -2.1865 -3.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 -2.4742 -1.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3917 -1.5029 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 -3.5615 -1.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3188 -3.7720 -2.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4257 4.0797 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7183 3.8106 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9598 2.4236 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9476 3.9199 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5026 3.4957 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3283 1.9302 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3013 1.0889 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4862 1.8756 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0616 0.2521 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6488 0.3049 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5483 1.7305 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5474 -1.1328 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5304 0.1766 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1566 -1.0166 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7050 -1.5343 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8170 -0.2721 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1590 0.7854 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7818 2.3202 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7315 2.6253 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.7523 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9469 1.4569 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7264 -0.4861 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4896 -2.5329 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1284 -2.4623 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5244 -0.8268 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 -2.4021 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 -2.9544 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 -2.1991 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3451 -3.5788 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 -2.0754 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2716 -1.5848 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -0.2937 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 0.1861 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 1.8652 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 1.7735 2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2943 0.8964 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 -2.5424 3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 -1.3489 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1665 -3.3188 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 -2.8385 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 -4.9302 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 -5.1715 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 -5.3824 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4978 -3.6232 3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5392 -5.6468 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -4.5365 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8899 -3.9273 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8677 -2.5988 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5903 -4.6265 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9340 -1.6053 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2970 -1.1500 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2688 -0.5664 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6527 -0.2967 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 0.5524 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5802 2.0848 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9528 3.4972 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6452 4.3446 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1857 6.1680 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4345 5.8349 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0105 4.9985 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0010 3.5662 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6021 2.8524 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8139 4.8746 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0151 3.0947 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0682 5.1888 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6553 4.3664 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8501 2.2212 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8694 2.7267 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1761 3.2840 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1785 1.8410 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9568 2.1898 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5825 -0.8301 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8249 1.1619 -3.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 0.2221 -3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6335 -0.8068 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 0.2329 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -0.6320 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -1.8374 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -2.0660 -4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -2.8969 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -1.3982 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 -4.5459 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0731 -3.1450 -2.1221 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 1 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 2 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 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
40 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
56 59 1 0
59 60 1 0
54 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
60 23 1 0
65 34 1 0
1 67 1 0
1 68 1 0
1 69 1 0
2 70 1 0
2 71 1 0
3 72 1 0
3 73 1 0
4 74 1 0
4 75 1 0
5 76 1 0
5 77 1 0
6 78 1 0
6 79 1 0
7 80 1 0
7 81 1 0
8 82 1 0
8 83 1 0
9 84 1 0
10 85 1 0
11 86 1 0
11 87 1 0
12 88 1 0
13 89 1 0
14 90 1 0
14 91 1 0
15 92 1 0
16 93 1 0
17 94 1 0
17 95 1 0
18 96 1 0
18 97 1 0
19 98 1 0
19 99 1 0
23100 1 6
24101 1 0
24102 1 0
28103 1 0
28104 1 0
29105 1 0
29106 1 0
30107 1 0
30108 1 0
31109 1 0
31110 1 0
32111 1 0
32112 1 0
33113 1 0
33114 1 0
34115 1 6
37116 1 0
37117 1 0
38118 1 6
39119 1 0
40120 1 1
41121 1 0
42122 1 0
43123 1 1
44124 1 0
45125 1 0
45126 1 0
46127 1 0
46128 1 0
47129 1 0
47130 1 0
48131 1 0
48132 1 0
49133 1 0
49134 1 0
49135 1 0
50136 1 6
51137 1 0
52138 1 1
53139 1 0
54140 1 6
58141 1 0
60142 1 0
60143 1 0
61144 1 6
62145 1 0
63146 1 6
64147 1 0
65148 1 1
66149 1 0
M END
PDB for HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z)))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-SEP-21 0 HETATM 1 O UNK 0 17.225 4.792 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 18.511 4.223 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.202 3.413 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 16.971 1.797 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 16.027 4.408 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 14.647 3.554 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 16.610 5.834 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 16.358 7.085 0.000 0.00 0.00 O+0 HETATM 9 P UNK 0 17.353 8.260 0.000 0.00 0.00 P+0 HETATM 10 O UNK 0 15.754 9.090 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 15.308 8.252 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 16.833 9.710 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 17.580 11.243 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.060 12.693 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.055 13.868 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 19.570 13.594 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 20.091 12.144 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 18.420 12.275 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 21.358 12.228 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 22.126 10.420 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 21.131 9.245 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 21.651 7.796 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.904 6.263 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 21.425 4.813 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 20.181 3.996 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 21.040 5.368 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 22.777 5.247 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 20.520 6.817 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 19.141 6.895 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 18.796 5.218 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 18.621 8.344 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.194 9.578 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 21.127 10.963 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 22.667 11.922 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 22.274 13.717 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 24.365 11.575 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 25.954 11.979 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 26.915 10.649 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.355 11.227 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.567 10.276 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 15.790 13.844 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 14.842 15.206 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 15.550 16.616 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 13.182 15.136 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.537 16.633 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 10.956 16.709 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.531 18.233 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.999 18.528 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.991 17.363 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.479 17.654 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.471 16.490 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.975 15.035 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.967 13.871 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.471 12.416 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 6.983 12.125 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.487 10.670 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 8.999 10.379 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 10.007 11.543 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 11.520 11.252 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 12.528 12.416 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 14.040 12.125 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.544 10.670 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 15.973 7.640 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 14.265 7.151 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 16.969 8.815 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 16.128 10.498 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 25 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 63 CONECT 8 7 9 CONECT 9 8 10 11 12 CONECT 10 9 CONECT 11 9 CONECT 12 9 13 CONECT 13 12 14 CONECT 14 13 15 41 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 2 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 65 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 CONECT 41 14 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 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 CONECT 63 7 64 65 CONECT 64 63 CONECT 65 63 31 66 CONECT 66 65 MASTER 0 0 0 0 0 0 0 0 66 0 134 0 END 3D PDB for HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z)))COMPND HMDB0277368 HETATM 1 C1 UNL 1 13.420 3.303 0.853 1.00 0.00 C HETATM 2 C2 UNL 1 14.784 3.140 0.317 1.00 0.00 C HETATM 3 C3 UNL 1 15.244 1.814 -0.147 1.00 0.00 C HETATM 4 C4 UNL 1 14.528 1.164 -1.265 1.00 0.00 C HETATM 5 C5 UNL 1 13.082 0.800 -0.994 1.00 0.00 C HETATM 6 C6 UNL 1 12.959 -0.185 0.120 1.00 0.00 C HETATM 7 C7 UNL 1 11.598 -0.622 0.453 1.00 0.00 C HETATM 8 C8 UNL 1 10.568 0.279 1.001 1.00 0.00 C HETATM 9 C9 UNL 1 10.098 1.433 0.279 1.00 0.00 C HETATM 10 C10 UNL 1 8.885 1.622 -0.172 1.00 0.00 C HETATM 11 C11 UNL 1 7.723 0.783 -0.084 1.00 0.00 C HETATM 12 C12 UNL 1 7.664 -0.469 0.610 1.00 0.00 C HETATM 13 C13 UNL 1 7.465 -1.628 -0.027 1.00 0.00 C HETATM 14 C14 UNL 1 7.290 -1.766 -1.459 1.00 0.00 C HETATM 15 C15 UNL 1 6.026 -2.272 -1.970 1.00 0.00 C HETATM 16 C16 UNL 1 4.972 -2.575 -1.292 1.00 0.00 C HETATM 17 C17 UNL 1 4.651 -2.530 0.122 1.00 0.00 C HETATM 18 C18 UNL 1 3.416 -1.613 0.343 1.00 0.00 C HETATM 19 C19 UNL 1 3.737 -0.219 -0.148 1.00 0.00 C HETATM 20 C20 UNL 1 2.500 0.595 0.106 1.00 0.00 C HETATM 21 O1 UNL 1 2.538 1.808 -0.199 1.00 0.00 O HETATM 22 O2 UNL 1 1.346 0.098 0.645 1.00 0.00 O HETATM 23 C21 UNL 1 0.171 0.803 0.904 1.00 0.00 C HETATM 24 C22 UNL 1 -0.181 0.841 2.373 1.00 0.00 C HETATM 25 O3 UNL 1 0.312 -0.224 3.119 1.00 0.00 O HETATM 26 C23 UNL 1 0.146 -1.561 2.912 1.00 0.00 C HETATM 27 O4 UNL 1 1.090 -2.410 2.866 1.00 0.00 O HETATM 28 C24 UNL 1 -1.216 -2.122 2.719 1.00 0.00 C HETATM 29 C25 UNL 1 -1.237 -3.147 1.619 1.00 0.00 C HETATM 30 C26 UNL 1 -1.746 -4.497 2.057 1.00 0.00 C HETATM 31 C27 UNL 1 -3.187 -4.511 2.443 1.00 0.00 C HETATM 32 C28 UNL 1 -4.128 -4.605 1.245 1.00 0.00 C HETATM 33 C29 UNL 1 -5.224 -3.578 1.337 1.00 0.00 C HETATM 34 C30 UNL 1 -6.121 -3.587 0.118 1.00 0.00 C HETATM 35 C31 UNL 1 -7.258 -2.678 0.263 1.00 0.00 C HETATM 36 O5 UNL 1 -8.369 -2.916 -0.241 1.00 0.00 O HETATM 37 C32 UNL 1 -7.251 -1.372 1.016 1.00 0.00 C HETATM 38 C33 UNL 1 -7.796 -0.228 0.185 1.00 0.00 C HETATM 39 O6 UNL 1 -8.885 0.305 0.920 1.00 0.00 O HETATM 40 C34 UNL 1 -6.818 0.905 0.009 1.00 0.00 C HETATM 41 C35 UNL 1 -7.246 2.107 0.738 1.00 0.00 C HETATM 42 C36 UNL 1 -7.246 3.289 0.156 1.00 0.00 C HETATM 43 C37 UNL 1 -7.687 4.525 0.911 1.00 0.00 C HETATM 44 O7 UNL 1 -6.823 5.546 0.534 1.00 0.00 O HETATM 45 C38 UNL 1 -9.078 4.881 0.440 1.00 0.00 C HETATM 46 C39 UNL 1 -10.004 3.722 0.732 1.00 0.00 C HETATM 47 C40 UNL 1 -11.405 3.994 0.297 1.00 0.00 C HETATM 48 C41 UNL 1 -11.552 4.260 -1.176 1.00 0.00 C HETATM 49 C42 UNL 1 -11.082 3.081 -1.991 1.00 0.00 C HETATM 50 C43 UNL 1 -6.417 1.225 -1.364 1.00 0.00 C HETATM 51 O8 UNL 1 -5.264 2.039 -1.309 1.00 0.00 O HETATM 52 C44 UNL 1 -6.160 0.064 -2.276 1.00 0.00 C HETATM 53 O9 UNL 1 -6.758 0.232 -3.530 1.00 0.00 O HETATM 54 C45 UNL 1 -4.701 -0.231 -2.540 1.00 0.00 C HETATM 55 O10 UNL 1 -3.840 0.228 -1.586 1.00 0.00 O HETATM 56 P1 UNL 1 -2.287 0.507 -2.134 1.00 0.00 P HETATM 57 O11 UNL 1 -2.318 1.358 -3.377 1.00 0.00 O HETATM 58 O12 UNL 1 -1.564 -1.000 -2.473 1.00 0.00 O HETATM 59 O13 UNL 1 -1.346 1.252 -0.936 1.00 0.00 O HETATM 60 C46 UNL 1 -1.005 0.348 0.064 1.00 0.00 C HETATM 61 C47 UNL 1 -4.510 -1.743 -2.715 1.00 0.00 C HETATM 62 O14 UNL 1 -5.521 -2.186 -3.555 1.00 0.00 O HETATM 63 C48 UNL 1 -4.423 -2.474 -1.406 1.00 0.00 C HETATM 64 O15 UNL 1 -4.392 -1.503 -0.416 1.00 0.00 O HETATM 65 C49 UNL 1 -5.390 -3.562 -1.180 1.00 0.00 C HETATM 66 O16 UNL 1 -6.319 -3.772 -2.201 1.00 0.00 O HETATM 67 H1 UNL 1 13.426 4.080 1.702 1.00 0.00 H HETATM 68 H2 UNL 1 12.718 3.811 0.119 1.00 0.00 H HETATM 69 H3 UNL 1 12.960 2.424 1.320 1.00 0.00 H HETATM 70 H4 UNL 1 14.948 3.920 -0.501 1.00 0.00 H HETATM 71 H5 UNL 1 15.503 3.496 1.126 1.00 0.00 H HETATM 72 H6 UNL 1 16.328 1.930 -0.500 1.00 0.00 H HETATM 73 H7 UNL 1 15.301 1.089 0.720 1.00 0.00 H HETATM 74 H8 UNL 1 14.486 1.876 -2.139 1.00 0.00 H HETATM 75 H9 UNL 1 15.062 0.252 -1.614 1.00 0.00 H HETATM 76 H10 UNL 1 12.649 0.305 -1.925 1.00 0.00 H HETATM 77 H11 UNL 1 12.548 1.730 -0.889 1.00 0.00 H HETATM 78 H12 UNL 1 13.547 -1.133 -0.139 1.00 0.00 H HETATM 79 H13 UNL 1 13.530 0.177 1.041 1.00 0.00 H HETATM 80 H14 UNL 1 11.157 -1.017 -0.538 1.00 0.00 H HETATM 81 H15 UNL 1 11.705 -1.534 1.128 1.00 0.00 H HETATM 82 H16 UNL 1 9.817 -0.272 1.625 1.00 0.00 H HETATM 83 H17 UNL 1 11.159 0.785 1.915 1.00 0.00 H HETATM 84 H18 UNL 1 10.782 2.320 0.092 1.00 0.00 H HETATM 85 H19 UNL 1 8.732 2.625 -0.727 1.00 0.00 H HETATM 86 H20 UNL 1 7.145 0.752 -1.076 1.00 0.00 H HETATM 87 H21 UNL 1 6.947 1.457 0.504 1.00 0.00 H HETATM 88 H22 UNL 1 7.726 -0.486 1.720 1.00 0.00 H HETATM 89 H23 UNL 1 7.490 -2.533 0.620 1.00 0.00 H HETATM 90 H24 UNL 1 8.128 -2.462 -1.878 1.00 0.00 H HETATM 91 H25 UNL 1 7.524 -0.827 -2.044 1.00 0.00 H HETATM 92 H26 UNL 1 6.007 -2.402 -3.100 1.00 0.00 H HETATM 93 H27 UNL 1 4.118 -2.954 -1.930 1.00 0.00 H HETATM 94 H28 UNL 1 5.355 -2.199 0.850 1.00 0.00 H HETATM 95 H29 UNL 1 4.345 -3.579 0.431 1.00 0.00 H HETATM 96 H30 UNL 1 2.601 -2.075 -0.221 1.00 0.00 H HETATM 97 H31 UNL 1 3.272 -1.585 1.431 1.00 0.00 H HETATM 98 H32 UNL 1 3.915 -0.294 -1.254 1.00 0.00 H HETATM 99 H33 UNL 1 4.593 0.186 0.399 1.00 0.00 H HETATM 100 H34 UNL 1 0.351 1.865 0.589 1.00 0.00 H HETATM 101 H35 UNL 1 0.248 1.774 2.813 1.00 0.00 H HETATM 102 H36 UNL 1 -1.294 0.896 2.458 1.00 0.00 H HETATM 103 H37 UNL 1 -1.520 -2.542 3.700 1.00 0.00 H HETATM 104 H38 UNL 1 -1.975 -1.349 2.481 1.00 0.00 H HETATM 105 H39 UNL 1 -0.166 -3.319 1.302 1.00 0.00 H HETATM 106 H40 UNL 1 -1.761 -2.839 0.715 1.00 0.00 H HETATM 107 H41 UNL 1 -1.097 -4.930 2.840 1.00 0.00 H HETATM 108 H42 UNL 1 -1.632 -5.171 1.168 1.00 0.00 H HETATM 109 H43 UNL 1 -3.329 -5.382 3.141 1.00 0.00 H HETATM 110 H44 UNL 1 -3.498 -3.623 3.030 1.00 0.00 H HETATM 111 H45 UNL 1 -4.539 -5.647 1.262 1.00 0.00 H HETATM 112 H46 UNL 1 -3.504 -4.537 0.357 1.00 0.00 H HETATM 113 H47 UNL 1 -5.890 -3.927 2.186 1.00 0.00 H HETATM 114 H48 UNL 1 -4.868 -2.599 1.640 1.00 0.00 H HETATM 115 H49 UNL 1 -6.590 -4.626 0.159 1.00 0.00 H HETATM 116 H50 UNL 1 -7.934 -1.605 1.893 1.00 0.00 H HETATM 117 H51 UNL 1 -6.297 -1.150 1.499 1.00 0.00 H HETATM 118 H52 UNL 1 -8.269 -0.566 -0.760 1.00 0.00 H HETATM 119 H53 UNL 1 -9.653 -0.297 0.926 1.00 0.00 H HETATM 120 H54 UNL 1 -5.887 0.552 0.564 1.00 0.00 H HETATM 121 H55 UNL 1 -7.580 2.085 1.783 1.00 0.00 H HETATM 122 H56 UNL 1 -6.953 3.497 -0.865 1.00 0.00 H HETATM 123 H57 UNL 1 -7.645 4.345 2.001 1.00 0.00 H HETATM 124 H58 UNL 1 -7.186 6.168 -0.119 1.00 0.00 H HETATM 125 H59 UNL 1 -9.434 5.835 0.831 1.00 0.00 H HETATM 126 H60 UNL 1 -9.011 4.998 -0.671 1.00 0.00 H HETATM 127 H61 UNL 1 -10.001 3.566 1.817 1.00 0.00 H HETATM 128 H62 UNL 1 -9.602 2.852 0.176 1.00 0.00 H HETATM 129 H63 UNL 1 -11.814 4.875 0.854 1.00 0.00 H HETATM 130 H64 UNL 1 -12.015 3.095 0.537 1.00 0.00 H HETATM 131 H65 UNL 1 -11.068 5.189 -1.507 1.00 0.00 H HETATM 132 H66 UNL 1 -12.655 4.366 -1.367 1.00 0.00 H HETATM 133 H67 UNL 1 -10.850 2.221 -1.308 1.00 0.00 H HETATM 134 H68 UNL 1 -11.869 2.727 -2.706 1.00 0.00 H HETATM 135 H69 UNL 1 -10.176 3.284 -2.582 1.00 0.00 H HETATM 136 H70 UNL 1 -7.178 1.841 -1.879 1.00 0.00 H HETATM 137 H71 UNL 1 -4.957 2.190 -0.391 1.00 0.00 H HETATM 138 H72 UNL 1 -6.582 -0.830 -1.843 1.00 0.00 H HETATM 139 H73 UNL 1 -6.825 1.162 -3.797 1.00 0.00 H HETATM 140 H74 UNL 1 -4.396 0.222 -3.516 1.00 0.00 H HETATM 141 H75 UNL 1 -0.634 -0.807 -2.746 1.00 0.00 H HETATM 142 H76 UNL 1 -1.926 0.233 0.686 1.00 0.00 H HETATM 143 H77 UNL 1 -0.832 -0.632 -0.423 1.00 0.00 H HETATM 144 H78 UNL 1 -3.567 -1.837 -3.332 1.00 0.00 H HETATM 145 H79 UNL 1 -5.325 -2.066 -4.503 1.00 0.00 H HETATM 146 H80 UNL 1 -3.370 -2.897 -1.380 1.00 0.00 H HETATM 147 H81 UNL 1 -3.547 -1.398 0.052 1.00 0.00 H HETATM 148 H82 UNL 1 -4.808 -4.546 -1.211 1.00 0.00 H HETATM 149 H83 UNL 1 -7.073 -3.145 -2.122 1.00 0.00 H CONECT 1 2 67 68 69 CONECT 2 3 70 71 CONECT 3 4 72 73 CONECT 4 5 74 75 CONECT 5 6 76 77 CONECT 6 7 78 79 CONECT 7 8 80 81 CONECT 8 9 82 83 CONECT 9 10 10 84 CONECT 10 11 85 CONECT 11 12 86 87 CONECT 12 13 13 88 CONECT 13 14 89 CONECT 14 15 90 91 CONECT 15 16 16 92 CONECT 16 17 93 CONECT 17 18 94 95 CONECT 18 19 96 97 CONECT 19 20 98 99 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 60 100 CONECT 24 25 101 102 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 103 104 CONECT 29 30 105 106 CONECT 30 31 107 108 CONECT 31 32 109 110 CONECT 32 33 111 112 CONECT 33 34 113 114 CONECT 34 35 65 115 CONECT 35 36 36 37 CONECT 37 38 116 117 CONECT 38 39 40 118 CONECT 39 119 CONECT 40 41 50 120 CONECT 41 42 42 121 CONECT 42 43 122 CONECT 43 44 45 123 CONECT 44 124 CONECT 45 46 125 126 CONECT 46 47 127 128 CONECT 47 48 129 130 CONECT 48 49 131 132 CONECT 49 133 134 135 CONECT 50 51 52 136 CONECT 51 137 CONECT 52 53 54 138 CONECT 53 139 CONECT 54 55 61 140 CONECT 55 56 CONECT 56 57 57 58 59 CONECT 58 141 CONECT 59 60 CONECT 60 142 143 CONECT 61 62 63 144 CONECT 62 145 CONECT 63 64 65 146 CONECT 64 147 CONECT 65 66 148 CONECT 66 149 END SMILES for HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z)))CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC1)[C@H](O)[C@H](O)[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC2=O INCHI for HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z)))InChI=1S/C49H83O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)64-37-34-62-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)47(58)49(48(59)46(57)44(38)55)65-66(60,61)63-35-37/h12-13,15-16,18-19,31-32,36-39,41,44-50,52,55-59H,3-11,14,17,20-30,33-35H2,1-2H3,(H,60,61)/b13-12-,16-15-,19-18-,32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49+/m0/s1 3D Structure for HMDB0277368 (PI(PGE1/20:3(5Z,8Z,11Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H83O16P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 959.161 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 958.541873591 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,6R,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosan-6-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,6R,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosan-6-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC1)[C@H](O)[C@H](O)[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H83O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)64-37-34-62-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)47(58)49(48(59)46(57)44(38)55)65-66(60,61)63-35-37/h12-13,15-16,18-19,31-32,36-39,41,44-50,52,55-59H,3-11,14,17,20-30,33-35H2,1-2H3,(H,60,61)/b13-12-,16-15-,19-18-,32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IHPQGYPCMUUWKB-ZAELRDEBSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
