CodeEIJ
Name(2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
Synonyms
Identifier[(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{E},8~{E},11~{E},14~{E})-icosa-5,8,11,14-tetraenoate
FormulaC47 H83 O13 P
Molecular Weight887.128
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
PubChem
Formal Charge0
Total Atoms144
Total Chiral Atoms5
Total Bonds144
Total Aromatic Bonds0
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7SHE C Orphan C orphans GPR158 Homo sapiens - PI; PE - 3.4 2021-12-01 10.1126/science.abl4732

A 2D representation of the interactions of EIJ in 7SHE
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:F540 R:R:L489 2.44 0 Yes No 9 7 1 2
R:R:E586 R:R:F492 16.32 1 Yes Yes 9 9 2 2
R:R:F492 W:W:?1 3.84 1 Yes Yes 9 0 2 1
R:R:F589 R:R:T500 3.89 1 No Yes 8 7 2 2
R:R:T500 R:R:W592 3.64 1 Yes Yes 7 9 2 1
R:R:H504 R:R:K508 15.72 1 Yes Yes 9 8 1 1
R:R:H504 R:R:Y520 2.18 1 Yes Yes 9 8 1 2
R:R:H504 R:R:W592 3.17 1 Yes Yes 9 9 1 1
R:R:H504 R:R:L596 3.86 1 Yes Yes 9 9 1 2
R:R:H504 X:X:?2 6.98 1 Yes Yes 9 0 1 0
R:R:K508 R:R:Y520 2.39 1 Yes Yes 8 8 1 2
R:R:K508 X:X:?2 5.1 1 Yes Yes 8 0 1 0
R:R:R525 R:R:Y520 4.12 0 No Yes 6 8 2 2
R:R:M529 R:R:Y520 3.59 0 No Yes 7 8 2 2
R:R:R525 W:W:?1 4.59 0 No Yes 6 0 2 1
R:R:M529 W:W:?1 8.91 0 No Yes 7 0 2 1
R:R:V532 W:W:?1 4.69 0 No Yes 7 0 2 1
R:R:I533 W:W:?1 4.5 0 No Yes 8 0 2 1
R:R:L535 W:W:?1 2.62 0 No Yes 9 0 2 1
R:R:V536 W:W:?1 8.45 0 No Yes 7 0 2 1
R:R:V537 W:W:?1 1.88 0 No Yes 9 0 2 1
R:R:W539 S:S:A585 3.89 1 Yes No 9 9 2 2
R:R:W539 W:W:?1 12.92 1 Yes Yes 9 0 2 1
R:R:F540 R:R:W578 6.01 0 Yes Yes 9 9 1 2
R:R:F540 R:R:T582 2.59 0 Yes No 9 8 1 2
R:R:F540 X:X:?2 4.41 0 Yes Yes 9 0 1 0
R:R:M581 R:R:W578 4.65 1 Yes Yes 9 9 2 2
R:R:W578 S:S:W539 1.87 1 Yes Yes 9 9 2 1
R:R:W578 S:S:F540 4.01 1 Yes Yes 9 9 2 2
R:R:M581 S:S:W539 8.14 1 Yes Yes 9 9 2 1
R:R:T582 S:S:W539 2.43 0 No Yes 8 9 2 1
R:R:L588 R:R:V584 4.47 0 No No 8 6 1 2
R:R:A585 S:S:W539 3.89 1 No Yes 9 9 1 1
R:R:A585 X:X:?2 2.85 1 No Yes 9 0 1 0
R:R:E586 W:W:?1 4.17 1 Yes Yes 9 0 2 1
R:R:L588 X:X:?2 2.51 0 No Yes 8 0 1 0
R:R:F589 R:R:W592 4.01 1 No Yes 8 9 2 1
R:R:F589 W:W:?1 3.07 1 No Yes 8 0 2 1
R:R:L596 R:R:W592 11.39 1 Yes Yes 9 9 2 1
R:R:W592 X:X:?2 11.68 1 Yes Yes 9 0 1 0
S:S:F492 S:S:R488 3.21 1 Yes Yes 9 9 1 2
S:S:E586 S:S:R488 8.14 1 No Yes 9 9 2 2
S:S:F540 S:S:L489 2.44 1 Yes No 9 7 2 2
S:S:L489 W:W:?1 2.62 1 No Yes 7 0 2 1
S:S:F492 S:S:Y496 12.38 1 Yes Yes 9 9 1 2
S:S:E586 S:S:F492 10.49 1 No Yes 9 9 2 1
S:S:F492 S:S:L590 4.87 1 Yes No 9 9 1 2
S:S:E620 S:S:F492 4.66 1 Yes Yes 9 9 2 1
S:S:F492 X:X:?2 2.2 1 Yes Yes 9 0 1 0
S:S:E620 S:S:Y496 23.57 1 Yes Yes 9 9 2 2
S:S:G497 S:S:T500 1.82 1 No Yes 9 7 2 2
S:S:F589 S:S:G497 3.01 1 Yes No 8 9 1 2
S:S:F589 S:S:T500 2.59 1 Yes Yes 8 7 1 2
S:S:T500 S:S:W592 4.85 1 Yes Yes 7 9 2 2
S:S:L501 S:S:M529 4.24 0 Yes No 9 7 2 1
S:S:I533 S:S:L501 2.85 1 No Yes 8 9 1 2
S:S:H504 S:S:K508 5.24 1 Yes No 9 8 2 2
S:S:H504 S:S:W592 2.12 1 Yes Yes 9 9 2 2
S:S:H504 W:W:?1 5.67 1 Yes Yes 9 0 2 1
S:S:K508 W:W:?1 5.33 1 No Yes 8 0 2 1
S:S:M529 W:W:?1 3.56 1 No Yes 7 0 1 1
S:S:M529 X:X:?2 9.38 1 No Yes 7 0 1 0
S:S:V532 W:W:?1 1.88 1 No Yes 7 0 1 1
S:S:V532 X:X:?2 4.49 1 No Yes 7 0 1 0
S:S:F589 S:S:I533 2.51 1 Yes No 8 8 1 1
S:S:I533 X:X:?2 3.44 1 No Yes 8 0 1 0
S:S:L535 X:X:?2 2.51 0 No Yes 9 0 1 0
S:S:V536 W:W:?1 1.88 1 No Yes 7 0 1 1
S:S:V536 X:X:?2 5.39 1 No Yes 7 0 1 0
S:S:V537 W:W:?1 1.88 0 No Yes 9 0 2 1
S:S:W539 X:X:?2 11.68 1 Yes Yes 9 0 1 0
S:S:F540 W:W:?1 3.84 1 Yes Yes 9 0 2 1
S:S:A585 W:W:?1 3.97 1 No Yes 9 0 2 1
S:S:L588 W:W:?1 2.62 0 No Yes 8 0 2 1
S:S:F589 S:S:W592 5.01 1 Yes Yes 8 9 1 2
S:S:F589 W:W:?1 5.37 1 Yes Yes 8 0 1 1
S:S:F589 X:X:?2 2.2 1 Yes Yes 8 0 1 0
S:S:E620 S:S:L590 3.98 1 Yes No 9 9 2 2
S:S:W592 W:W:?1 10.76 1 Yes Yes 9 0 2 1
W:W:?1 X:X:?2 30.51 1 Yes Yes 0 0 1 0
R:R:K508 R:R:L511 1.41 1 Yes No 8 9 1 2
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub8.00
Average Interaction Strength7.02
Average Nodes In Shell52.00
Average Hubs In Shell25.00
Average Links In Shell81.00
Average Links Mediated by Hubs In Shell80.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7SHF C Orphan C orphans GPR158 Homo sapiens - PI; PE B5; RGS7 3.4 2021-12-01 10.1126/science.abl4732

A 2D representation of the interactions of EIJ in 7SHF
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
S:S:F492 S:S:R488 2.14 2 Yes No 9 9 1 2
S:S:E586 S:S:R488 8.14 2 Yes No 9 9 1 2
S:S:F492 S:S:Y496 10.32 2 Yes Yes 9 9 1 2
S:S:E586 S:S:F492 5.83 2 Yes Yes 9 9 1 1
S:S:F492 S:S:F589 2.14 2 Yes No 9 8 1 1
S:S:F492 S:S:L590 4.87 2 Yes No 9 9 1 2
S:S:E620 S:S:F492 8.16 2 Yes Yes 9 9 2 1
S:S:F492 W:W:?1 5.14 2 Yes Yes 9 0 1 0
S:S:E620 S:S:Y496 23.57 2 Yes Yes 9 9 2 2
S:S:L501 S:S:M529 4.24 0 No Yes 9 7 2 1
S:S:I533 S:S:L501 2.85 0 No No 8 9 1 2
S:S:H504 X:X:?2 3.24 0 No Yes 9 0 2 1
S:S:M521 S:S:R525 9.93 0 No Yes 8 6 2 1
S:S:R525 S:S:R528 20.26 2 Yes No 6 6 1 2
S:S:M529 S:S:R525 4.96 2 Yes Yes 7 6 1 1
S:S:R525 W:W:?1 2.2 2 Yes Yes 6 0 1 0
S:S:M529 W:W:?1 5.97 2 Yes Yes 7 0 1 0
S:S:M529 X:X:?2 2.67 2 Yes Yes 7 0 1 1
S:S:V532 W:W:?1 7.19 0 No Yes 7 0 1 0
S:S:I533 W:W:?1 2.58 0 No Yes 8 0 1 0
S:S:V536 W:W:?1 7.19 0 No Yes 7 0 1 0
R:R:F540 S:S:W539 2 2 Yes Yes 9 9 1 1
R:R:M581 S:S:W539 5.82 2 Yes Yes 9 9 2 1
R:R:T582 S:S:W539 2.43 2 No Yes 8 9 2 1
R:R:A585 S:S:W539 5.19 2 No Yes 9 9 1 1
S:S:W539 W:W:?1 11.68 2 Yes Yes 9 0 1 0
S:S:F540 S:S:W578 7.02 2 Yes Yes 9 9 2 2
R:R:W578 S:S:F540 3.01 2 Yes Yes 9 9 2 2
S:S:F540 X:X:?2 3.07 2 Yes Yes 9 0 2 1
R:R:F540 S:S:W578 4.01 2 Yes Yes 9 9 1 2
R:R:W578 S:S:W578 7.5 2 Yes Yes 9 9 2 2
R:R:W539 S:S:A585 3.89 2 No No 9 9 2 2
S:S:A585 X:X:?2 4.96 2 No Yes 9 0 2 1
S:S:E586 S:S:H628 6.15 2 Yes Yes 9 8 1 2
S:S:E586 W:W:?1 3.2 2 Yes Yes 9 0 1 0
S:S:F589 S:S:W592 5.01 2 No Yes 8 9 1 2
S:S:F589 W:W:?1 5.14 2 No Yes 8 0 1 0
S:S:E620 S:S:L590 5.3 2 Yes No 9 9 2 2
S:S:W592 X:X:?2 12.92 0 Yes Yes 9 0 2 1
R:R:F492 X:X:?2 3.07 2 Yes Yes 9 0 2 1
R:R:A493 R:R:V537 5.09 2 No No 8 9 2 1
R:R:A493 X:X:?2 1.99 2 No Yes 8 0 2 1
R:R:T500 R:R:W592 4.85 0 No Yes 7 9 2 1
R:R:L501 R:R:M529 4.24 0 Yes No 9 7 2 1
R:R:I533 R:R:L501 2.85 2 No Yes 8 9 2 2
R:R:L501 R:R:W592 2.28 0 Yes Yes 9 9 2 1
R:R:H504 R:R:K508 6.55 2 Yes No 9 8 1 1
R:R:H504 R:R:Y520 5.44 2 Yes Yes 9 8 1 1
R:R:H504 R:R:L596 5.14 2 Yes No 9 9 1 2
R:R:H504 W:W:?1 3.88 2 Yes Yes 9 0 1 0
R:R:R505 R:R:Y520 4.12 2 Yes Yes 9 8 2 1
R:R:K508 R:R:Y520 11.94 2 No Yes 8 8 1 1
R:R:K508 W:W:?1 7.66 2 No Yes 8 0 1 0
R:R:R525 R:R:Y520 6.17 0 No Yes 6 8 2 1
R:R:Y520 W:W:?1 4.95 2 Yes Yes 8 0 1 0
R:R:R525 X:X:?2 4.59 0 No Yes 6 0 2 1
R:R:M529 W:W:?1 4.26 2 No Yes 7 0 1 0
R:R:M529 X:X:?2 7.12 2 No Yes 7 0 1 1
R:R:V532 X:X:?2 4.69 0 No Yes 7 0 2 1
R:R:F589 R:R:I533 2.51 2 Yes No 8 8 2 2
R:R:I533 X:X:?2 5.39 2 No Yes 8 0 2 1
R:R:L535 X:X:?2 3.49 0 No Yes 9 0 2 1
R:R:V536 W:W:?1 2.7 2 No Yes 7 0 1 0
R:R:V536 X:X:?2 7.51 2 No Yes 7 0 1 1
R:R:V537 W:W:?1 2.7 2 No Yes 9 0 1 0
R:R:V537 X:X:?2 4.69 2 No Yes 9 0 1 1
R:R:W539 X:X:?2 12.2 2 No Yes 9 0 2 1
R:R:F540 R:R:W544 3.01 2 Yes Yes 9 9 1 2
R:R:F540 R:R:W578 7.02 2 Yes Yes 9 9 1 2
R:R:F540 R:R:T582 2.59 2 Yes No 9 8 1 2
R:R:F540 W:W:?1 3.67 2 Yes Yes 9 0 1 0
R:R:W544 R:R:W578 6.56 2 Yes Yes 9 9 2 2
R:R:M581 R:R:W578 3.49 2 Yes Yes 9 9 2 2
R:R:L588 R:R:V584 2.98 0 No No 8 6 1 2
R:R:A585 W:W:?1 2.85 2 No Yes 9 0 1 0
R:R:F587 R:R:L588 3.65 29 No No 5 8 2 1
R:R:F589 R:R:W592 3.01 2 Yes Yes 8 9 2 1
R:R:F589 X:X:?2 5.37 2 Yes Yes 8 0 2 1
R:R:L596 R:R:W592 10.25 0 No Yes 9 9 2 1
R:R:W592 W:W:?1 9.62 0 Yes Yes 9 0 1 0
W:W:?1 X:X:?2 33.14 2 Yes Yes 0 0 0 1
S:S:L535 W:W:?1 1.67 0 No Yes 9 0 1 0
R:R:L588 W:W:?1 1.67 0 No Yes 8 0 1 0
R:R:P519 R:R:Y520 1.39 0 Yes Yes 9 8 2 1
StatisticsValue
Average Number Of Links21.00
Average Number Of Links With An Hub10.00
Average Interaction Strength6.15
Average Nodes In Shell54.00
Average Hubs In Shell25.00
Average Links In Shell84.00
Average Links Mediated by Hubs In Shell79.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links18.00
Average Number Of Links With An Hub9.00
Average Interaction Strength6.58
Average Nodes In Shell53.00
Average Hubs In Shell25.00
Average Links In Shell82.50
Average Links Mediated by Hubs In Shell79.50

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)