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Showing metabocard for PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0) (HMDB0288675)

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enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 13:29:26 UTC
Update Date2022-11-30 20:06:25 UTC
HMDB IDHMDB0288675
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0)
DescriptionPC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0) is an oxidized phosphatidylcholine (PC or GPCho). Oxidized phosphatidylcholines are glycerophospholipids in which a phosphorylcholine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylcholines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0), in particular, consists of one chain of one 14-hydroxy-docosahexaenoyl at the C-1 position and one chain of tetracosanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PCs can be synthesized via three different routes. In one route, the oxidized PC is synthetized de novo following the same mechanisms as for PCs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidated acyl chains with an oxidated acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PC backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0288675 (PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0))

PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0)
  Mrv1652309142115292D          

 66 65  0  0  1  0            999 V2000
   -3.8021    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  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
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  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
   -7.4795    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1936    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4142    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.0631    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5084   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.9343   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 32 33  1  0  0  0  0
 32 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
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
Download

3D MOL for HMDB0288675 (PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0))

HMDB0288675
     RDKit          3D
PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0)
161160  0  0  0  0  0  0  0  0999 V2000
    4.7379   -4.0302    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -2.5985    4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.6317    5.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -2.3434    4.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.9162    3.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.5985    3.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.3400    2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.3620    1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -1.5198    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.5241    1.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -1.9935    3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -1.8897    4.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.4213    6.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -2.3808    7.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8961    1.1387    6.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    2.2738    6.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    2.4734    5.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    1.5123    4.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0601    0.6285    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    1.2454    0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2967    0.3045   -1.4334 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2020    3.7038   -6.6701 N   0  0  0  0  0  4  0  0  0  0  0  0
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    3.2717    2.7701   -6.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.7177   -2.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4616   -4.2770   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7103    0.4470   -2.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.9901   -3.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.8362   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    1.3154   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    2.4348   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    1.8716    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    2.8997    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    3.4069    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    4.4350    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6492    5.5013   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -3.9477    4.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -4.5644    4.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -4.4750    5.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -2.3117    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -1.9196    5.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -2.9438    6.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.4191    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -1.8312    3.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.7403    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.2108    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.7135    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.9708    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -2.3503    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  32  -1  36   1
M  END
Download

3D SDF for HMDB0288675 (PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0))

PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0)
  Mrv1652309142115292D          

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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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  2  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  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  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
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
HMDB0288675

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H96NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-38-42-46-54(58)64-52(50-63-65(59,60)62-48-47-55(3,4)5)49-61-53(57)45-41-37-33-30-28-27-29-32-36-40-44-51(56)43-39-35-13-11-9-7-2/h9,11,27-28,32-33,35-37,39-40,44,51-52,56H,6-8,10,12-26,29-31,34,38,41-43,45-50H2,1-5H3/b11-9-,28-27-,36-32-,37-33-,39-35-,44-40+/t51?,52-/m1/s1

> <INCHI_KEY>
OOQZQYNGAWGADU-VGNYYLAYSA-N

> <FORMULA>
C54H96NO9P

> <MOLECULAR_WEIGHT>
934.334

> <EXACT_MASS>
933.682270673

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
114.92489288475727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
10.935416682194925

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.720819929173768

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552064649554554

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6088594547846409

> <JCHEM_POLAR_SURFACE_AREA>
131.42000000000002

> <JCHEM_REFRACTIVITY>
288.49420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0288675 (PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0))

HMDB0288675
     RDKit          3D
PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0)
161160  0  0  0  0  0  0  0  0999 V2000
    4.7379   -4.0302    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -2.5985    4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.6317    5.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -2.3434    4.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.9162    3.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.5985    3.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.3400    2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.3620    1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -1.5198    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.5241    1.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -1.9935    3.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6848   -2.3808    7.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0209    2.2738    6.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    2.4734    5.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    1.5123    4.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    2.2736    2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    1.3733    1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.6285    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4378    0.2968   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.3045   -1.4334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0983    1.6368   -2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    1.5951   -2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    3.0594   -3.7296 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4766    4.2025   -3.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    2.9059   -5.3228 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1100    3.3018   -3.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    3.3917   -5.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    3.5968   -5.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    3.7038   -6.6701 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1702    3.4957   -7.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    5.0406   -6.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    2.7701   -6.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.7177   -2.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -1.8726   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -1.9549   -1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -3.0605   -3.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -4.1525   -2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.7823   -2.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -4.8858   -2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -4.6353   -2.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -5.7161   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -5.6137   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -4.2770   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415   -4.2615   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -2.9138   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -1.8865   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621   -0.5739   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    0.4470   -2.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.9901   -3.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.8362   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    1.3154   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    2.4348   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    1.8716    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    2.8997    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    3.4069    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    4.4350    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    4.8842    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    5.5013   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -3.9477    4.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -4.5644    4.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -4.4750    5.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -2.3117    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -1.9196    5.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -2.9438    6.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3280   -1.4272    6.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7835    2.3673   -2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    1.0174   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    0.5051   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    3.2870   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.6995   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    1.5344    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.9743    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    3.7125    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    2.3857    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    2.5897    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    3.9059   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    4.0410    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    5.3217    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    4.0265    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    5.6330    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    4.6849   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    6.0396   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    6.2197   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 27 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
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  7 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 12 82  1  0
 13 83  1  0
 14 84  1  0
 15 85  1  0
 15 86  1  0
 16 87  1  0
 17 88  1  0
 18 89  1  0
 18 90  1  0
 19 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 22 95  1  0
 22 96  1  0
 26 97  1  0
 26 98  1  0
 27 99  1  1
 28100  1  0
 28101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 37106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 39114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 47123  1  0
 47124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 50129  1  0
 50130  1  0
 51131  1  0
 51132  1  0
 52133  1  0
 52134  1  0
 53135  1  0
 53136  1  0
 54137  1  0
 54138  1  0
 55139  1  0
 55140  1  0
 56141  1  0
 56142  1  0
 57143  1  0
 57144  1  0
 58145  1  0
 58146  1  0
 59147  1  0
 59148  1  0
 60149  1  0
 60150  1  0
 61151  1  0
 61152  1  0
 62153  1  0
 62154  1  0
 63155  1  0
 63156  1  0
 64157  1  0
 64158  1  0
 65159  1  0
 65160  1  0
 65161  1  0
M  CHG  2  32  -1  36   1
M  END
Download

PDB for HMDB0288675 (PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0)       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.878   1.441   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       4.108   0.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.112   3.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.962   0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.168   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.501   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.374   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.707   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.040   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.373   1.436   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -26.373   2.876   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -30.579   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -31.912   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -33.245   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -34.785   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -36.118   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -37.451   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.551  -2.233   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.551  -3.673   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.884  -1.462   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.217  -2.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.550  -1.462   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.883  -2.233   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.216  -1.462   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.549  -2.233   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -15.882  -1.462   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -17.215  -2.233   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -18.548  -1.462   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -19.881  -2.233   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.214  -1.462   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -22.547  -2.233   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -23.880  -1.462   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.213  -2.233   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -26.546  -1.462   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -27.880  -2.233   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -29.213  -1.462   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -30.546  -2.233   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -31.879  -1.462   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -33.212  -2.233   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -34.545  -1.462   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -35.878  -2.233   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -37.211  -1.462   0.000  0.00  0.00           C+0
CONECT    1   18    6                                                       
CONECT    2    8    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    9   10    8                                             
CONECT    8    2    7                                                       
CONECT    9    7                                                            
CONECT   10    7   42                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   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   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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   10   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   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END
Download

3D PDB for HMDB0288675 (PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0))

COMPND    HMDB0288675
HETATM    1  C1  UNL     1       4.738  -4.030   4.928  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.182  -2.599   4.828  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.842  -2.632   5.413  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.694  -2.343   4.846  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.616  -1.916   3.429  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.018  -0.598   3.341  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.076  -0.340   2.698  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.823  -1.362   1.992  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.253  -1.520   2.520  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.859  -2.524   1.772  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.176  -1.994   3.918  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.120  -1.890   4.826  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.848  -2.421   6.157  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.685  -2.381   7.137  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.025  -1.796   7.074  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.209  -0.740   8.075  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.562   0.463   7.877  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.896   1.139   6.587  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.021   2.274   6.316  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.326   2.473   5.238  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.368   1.512   4.107  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.900   2.274   2.851  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.034   1.373   1.705  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.060   0.628   1.670  1.00  0.00           O  
HETATM   25  O3  UNL     1      -4.144   1.245   0.640  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.438   0.297  -0.398  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.297   0.304  -1.433  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.098   1.637  -2.054  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.047   1.595  -2.967  1.00  0.00           O  
HETATM   30  P1  UNL     1      -1.795   3.059  -3.730  1.00  0.00           P  
HETATM   31  O5  UNL     1      -2.477   4.202  -3.048  1.00  0.00           O  
HETATM   32  O6  UNL     1      -2.409   2.906  -5.323  1.00  0.00           O1-
HETATM   33  O7  UNL     1      -0.110   3.302  -3.864  1.00  0.00           O  
HETATM   34  C26 UNL     1       0.261   3.392  -5.209  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.739   3.597  -5.297  1.00  0.00           C  
HETATM   36  N1  UNL     1       2.202   3.704  -6.670  1.00  0.00           N1+
HETATM   37  C28 UNL     1       1.170   3.496  -7.639  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.753   5.041  -6.912  1.00  0.00           C  
HETATM   39  C30 UNL     1       3.272   2.770  -6.966  1.00  0.00           C  
HETATM   40  O8  UNL     1      -3.602  -0.718  -2.383  1.00  0.00           O  
HETATM   41  C31 UNL     1      -2.884  -1.873  -2.332  1.00  0.00           C  
HETATM   42  O9  UNL     1      -1.981  -1.955  -1.429  1.00  0.00           O  
HETATM   43  C32 UNL     1      -3.036  -3.061  -3.213  1.00  0.00           C  
HETATM   44  C33 UNL     1      -2.069  -4.152  -2.802  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.623  -3.782  -2.969  1.00  0.00           C  
HETATM   46  C35 UNL     1       0.214  -4.886  -2.385  1.00  0.00           C  
HETATM   47  C36 UNL     1       1.702  -4.635  -2.517  1.00  0.00           C  
HETATM   48  C37 UNL     1       2.424  -5.716  -1.786  1.00  0.00           C  
HETATM   49  C38 UNL     1       3.914  -5.614  -1.844  1.00  0.00           C  
HETATM   50  C39 UNL     1       4.462  -4.277  -1.383  1.00  0.00           C  
HETATM   51  C40 UNL     1       5.942  -4.261  -1.353  1.00  0.00           C  
HETATM   52  C41 UNL     1       6.518  -2.914  -1.007  1.00  0.00           C  
HETATM   53  C42 UNL     1       6.186  -1.886  -2.079  1.00  0.00           C  
HETATM   54  C43 UNL     1       6.862  -0.574  -1.731  1.00  0.00           C  
HETATM   55  C44 UNL     1       6.710   0.447  -2.780  1.00  0.00           C  
HETATM   56  C45 UNL     1       5.434   0.990  -3.210  1.00  0.00           C  
HETATM   57  C46 UNL     1       4.596   1.836  -2.357  1.00  0.00           C  
HETATM   58  C47 UNL     1       4.056   1.315  -1.085  1.00  0.00           C  
HETATM   59  C48 UNL     1       3.208   2.435  -0.411  1.00  0.00           C  
HETATM   60  C49 UNL     1       2.652   1.872   0.860  1.00  0.00           C  
HETATM   61  C50 UNL     1       1.825   2.900   1.610  1.00  0.00           C  
HETATM   62  C51 UNL     1       0.691   3.407   0.782  1.00  0.00           C  
HETATM   63  C52 UNL     1      -0.161   4.435   1.476  1.00  0.00           C  
HETATM   64  C53 UNL     1      -1.256   4.884   0.524  1.00  0.00           C  
HETATM   65  C54 UNL     1      -0.649   5.501  -0.727  1.00  0.00           C  
HETATM   66  H1  UNL     1       5.822  -3.948   4.954  1.00  0.00           H  
HETATM   67  H2  UNL     1       4.328  -4.564   4.038  1.00  0.00           H  
HETATM   68  H3  UNL     1       4.305  -4.475   5.844  1.00  0.00           H  
HETATM   69  H4  UNL     1       4.301  -2.312   3.797  1.00  0.00           H  
HETATM   70  H5  UNL     1       4.865  -1.920   5.426  1.00  0.00           H  
HETATM   71  H6  UNL     1       2.783  -2.944   6.481  1.00  0.00           H  
HETATM   72  H7  UNL     1       0.778  -2.419   5.441  1.00  0.00           H  
HETATM   73  H8  UNL     1       2.674  -1.831   3.039  1.00  0.00           H  
HETATM   74  H9  UNL     1       1.162  -2.740   2.870  1.00  0.00           H  
HETATM   75  H10 UNL     1       1.539   0.211   3.861  1.00  0.00           H  
HETATM   76  H11 UNL     1      -0.446   0.714   2.692  1.00  0.00           H  
HETATM   77  H12 UNL     1      -0.953  -0.971   0.930  1.00  0.00           H  
HETATM   78  H13 UNL     1      -0.436  -2.350   1.872  1.00  0.00           H  
HETATM   79  H14 UNL     1      -2.814  -0.565   2.428  1.00  0.00           H  
HETATM   80  H15 UNL     1      -2.224  -3.236   1.497  1.00  0.00           H  
HETATM   81  H16 UNL     1      -1.235  -2.480   4.210  1.00  0.00           H  
HETATM   82  H17 UNL     1      -4.035  -1.438   4.542  1.00  0.00           H  
HETATM   83  H18 UNL     1      -1.857  -2.887   6.344  1.00  0.00           H  
HETATM   84  H19 UNL     1      -3.388  -2.819   8.104  1.00  0.00           H  
HETATM   85  H20 UNL     1      -5.328  -1.427   6.083  1.00  0.00           H  
HETATM   86  H21 UNL     1      -5.753  -2.619   7.336  1.00  0.00           H  
HETATM   87  H22 UNL     1      -4.998  -1.076   9.125  1.00  0.00           H  
HETATM   88  H23 UNL     1      -5.630   1.110   8.812  1.00  0.00           H  
HETATM   89  H24 UNL     1      -6.046   0.421   5.785  1.00  0.00           H  
HETATM   90  H25 UNL     1      -6.938   1.579   6.756  1.00  0.00           H  
HETATM   91  H26 UNL     1      -4.939   3.041   7.103  1.00  0.00           H  
HETATM   92  H27 UNL     1      -3.675   3.350   5.098  1.00  0.00           H  
HETATM   93  H28 UNL     1      -5.026   0.668   4.204  1.00  0.00           H  
HETATM   94  H29 UNL     1      -3.310   1.284   3.849  1.00  0.00           H  
HETATM   95  H30 UNL     1      -5.932   2.642   3.120  1.00  0.00           H  
HETATM   96  H31 UNL     1      -4.222   3.134   2.675  1.00  0.00           H  
HETATM   97  H32 UNL     1      -5.417   0.557  -0.883  1.00  0.00           H  
HETATM   98  H33 UNL     1      -4.490  -0.689   0.088  1.00  0.00           H  
HETATM   99  H34 UNL     1      -2.421   0.007  -0.847  1.00  0.00           H  
HETATM  100  H35 UNL     1      -2.856   2.357  -1.235  1.00  0.00           H  
HETATM  101  H36 UNL     1      -3.975   2.006  -2.598  1.00  0.00           H  
HETATM  102  H37 UNL     1      -0.289   4.242  -5.625  1.00  0.00           H  
HETATM  103  H38 UNL     1      -0.044   2.466  -5.752  1.00  0.00           H  
HETATM  104  H39 UNL     1       2.020   4.515  -4.757  1.00  0.00           H  
HETATM  105  H40 UNL     1       2.272   2.731  -4.803  1.00  0.00           H  
HETATM  106  H41 UNL     1       0.430   4.303  -7.588  1.00  0.00           H  
HETATM  107  H42 UNL     1       1.640   3.597  -8.654  1.00  0.00           H  
HETATM  108  H43 UNL     1       0.772   2.477  -7.597  1.00  0.00           H  
HETATM  109  H44 UNL     1       3.560   5.005  -7.661  1.00  0.00           H  
HETATM  110  H45 UNL     1       1.937   5.672  -7.324  1.00  0.00           H  
HETATM  111  H46 UNL     1       3.088   5.445  -5.932  1.00  0.00           H  
HETATM  112  H47 UNL     1       2.889   1.794  -7.331  1.00  0.00           H  
HETATM  113  H48 UNL     1       3.935   2.670  -6.098  1.00  0.00           H  
HETATM  114  H49 UNL     1       3.835   3.201  -7.827  1.00  0.00           H  
HETATM  115  H50 UNL     1      -2.843  -2.829  -4.281  1.00  0.00           H  
HETATM  116  H51 UNL     1      -4.072  -3.428  -3.110  1.00  0.00           H  
HETATM  117  H52 UNL     1      -2.263  -4.989  -3.532  1.00  0.00           H  
HETATM  118  H53 UNL     1      -2.310  -4.588  -1.814  1.00  0.00           H  
HETATM  119  H54 UNL     1      -0.327  -2.789  -2.658  1.00  0.00           H  
HETATM  120  H55 UNL     1      -0.457  -3.789  -4.100  1.00  0.00           H  
HETATM  121  H56 UNL     1      -0.000  -5.831  -2.962  1.00  0.00           H  
HETATM  122  H57 UNL     1      -0.089  -5.101  -1.354  1.00  0.00           H  
HETATM  123  H58 UNL     1       1.971  -3.609  -2.184  1.00  0.00           H  
HETATM  124  H59 UNL     1       1.937  -4.714  -3.598  1.00  0.00           H  
HETATM  125  H60 UNL     1       2.161  -6.677  -2.322  1.00  0.00           H  
HETATM  126  H61 UNL     1       2.047  -5.883  -0.753  1.00  0.00           H  
HETATM  127  H62 UNL     1       4.264  -5.746  -2.901  1.00  0.00           H  
HETATM  128  H63 UNL     1       4.416  -6.385  -1.196  1.00  0.00           H  
HETATM  129  H64 UNL     1       4.062  -3.488  -2.022  1.00  0.00           H  
HETATM  130  H65 UNL     1       4.037  -4.116  -0.357  1.00  0.00           H  
HETATM  131  H66 UNL     1       6.289  -4.958  -0.544  1.00  0.00           H  
HETATM  132  H67 UNL     1       6.352  -4.614  -2.344  1.00  0.00           H  
HETATM  133  H68 UNL     1       6.022  -2.595  -0.059  1.00  0.00           H  
HETATM  134  H69 UNL     1       7.608  -2.987  -0.864  1.00  0.00           H  
HETATM  135  H70 UNL     1       5.100  -1.719  -2.047  1.00  0.00           H  
HETATM  136  H71 UNL     1       6.498  -2.225  -3.074  1.00  0.00           H  
HETATM  137  H72 UNL     1       6.635  -0.205  -0.722  1.00  0.00           H  
HETATM  138  H73 UNL     1       7.986  -0.813  -1.693  1.00  0.00           H  
HETATM  139  H74 UNL     1       7.253   0.041  -3.714  1.00  0.00           H  
HETATM  140  H75 UNL     1       7.401   1.344  -2.530  1.00  0.00           H  
HETATM  141  H76 UNL     1       5.610   1.582  -4.190  1.00  0.00           H  
HETATM  142  H77 UNL     1       4.781   0.102  -3.581  1.00  0.00           H  
HETATM  143  H78 UNL     1       5.249   2.735  -2.064  1.00  0.00           H  
HETATM  144  H79 UNL     1       3.784   2.367  -2.959  1.00  0.00           H  
HETATM  145  H80 UNL     1       4.770   1.017  -0.319  1.00  0.00           H  
HETATM  146  H81 UNL     1       3.325   0.505  -1.253  1.00  0.00           H  
HETATM  147  H82 UNL     1       3.891   3.287  -0.241  1.00  0.00           H  
HETATM  148  H83 UNL     1       2.412   2.699  -1.144  1.00  0.00           H  
HETATM  149  H84 UNL     1       3.523   1.534   1.477  1.00  0.00           H  
HETATM  150  H85 UNL     1       2.053   0.974   0.654  1.00  0.00           H  
HETATM  151  H86 UNL     1       2.473   3.713   2.004  1.00  0.00           H  
HETATM  152  H87 UNL     1       1.411   2.386   2.504  1.00  0.00           H  
HETATM  153  H88 UNL     1       0.005   2.590   0.478  1.00  0.00           H  
HETATM  154  H89 UNL     1       1.127   3.906  -0.119  1.00  0.00           H  
HETATM  155  H90 UNL     1      -0.665   4.041   2.376  1.00  0.00           H  
HETATM  156  H91 UNL     1       0.426   5.322   1.767  1.00  0.00           H  
HETATM  157  H92 UNL     1      -1.877   4.026   0.207  1.00  0.00           H  
HETATM  158  H93 UNL     1      -1.927   5.633   0.986  1.00  0.00           H  
HETATM  159  H94 UNL     1      -0.309   4.685  -1.389  1.00  0.00           H  
HETATM  160  H95 UNL     1      -1.454   6.040  -1.307  1.00  0.00           H  
HETATM  161  H96 UNL     1       0.146   6.220  -0.525  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4    4   71
CONECT    4    5   72
CONECT    5    6   73   74
CONECT    6    7    7   75
CONECT    7    8   76
CONECT    8    9   77   78
CONECT    9   10   11   79
CONECT   10   80
CONECT   11   12   12   81
CONECT   12   13   82
CONECT   13   14   14   83
CONECT   14   15   84
CONECT   15   16   85   86
CONECT   16   17   17   87
CONECT   17   18   88
CONECT   18   19   89   90
CONECT   19   20   20   91
CONECT   20   21   92
CONECT   21   22   93   94
CONECT   22   23   95   96
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   97   98
CONECT   27   28   40   99
CONECT   28   29  100  101
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   33   34
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37   38   39
CONECT   37  106  107  108
CONECT   38  109  110  111
CONECT   39  112  113  114
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53   54  135  136
CONECT   54   55  137  138
CONECT   55   56  139  140
CONECT   56   57  141  142
CONECT   57   58  143  144
CONECT   58   59  145  146
CONECT   59   60  147  148
CONECT   60   61  149  150
CONECT   61   62  151  152
CONECT   62   63  153  154
CONECT   63   64  155  156
CONECT   64   65  157  158
CONECT   65  159  160  161
END
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SMILES for HMDB0288675 (PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0))

[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0288675 (PC(22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/24:0))

InChI=1S/C54H96NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-38-42-46-54(58)64-52(50-63-65(59,60)62-48-47-55(3,4)5)49-61-53(57)45-41-37-33-30-28-27-29-32-36-40-44-51(56)43-39-35-13-11-9-7-2/h9,11,27-28,32-33,35-37,39-40,44,51-52,56H,6-8,10,12-26,29-31,34,38,41-43,45-50H2,1-5H3/b11-9-,28-27-,36-32-,37-33-,39-35-,44-40+/t51?,52-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC54H96NO9P
Average Molecular Weight934.334
Monoisotopic Molecular Weight933.682270673
IUPAC Name(2-{[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-(tetracosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H96NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-38-42-46-54(58)64-52(50-63-65(59,60)62-48-47-55(3,4)5)49-61-53(57)45-41-37-33-30-28-27-29-32-36-40-44-51(56)43-39-35-13-11-9-7-2/h9,11,27-28,32-33,35-37,39-40,44,51-52,56H,6-8,10,12-26,29-31,34,38,41-43,45-50H2,1-5H3/b11-9-,28-27-,36-32-,37-33-,39-35-,44-40+/t51?,52-/m1/s1
InChI KeyOOQZQYNGAWGADU-VGNYYLAYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Dialkyl phosphate
  • Fatty acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.63ALOGPS
logP10.94ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area131.42 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity288.49 m³·mol⁻¹ChemAxon
Polarizability114.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+317.0332859911
AllCCS[M+H-H2O]+316.96232859911
AllCCS[M+Na]+317.08232859911
AllCCS[M+NH4]+317.07332859911
AllCCS[M-H]-306.88232859911
AllCCS[M+Na-2H]-311.83332859911
AllCCS[M+HCOO]-317.20832859911
DeepCCS[M+H]+311.00230932474
DeepCCS[M-H]-309.10730932474
DeepCCS[M-2H]-342.34630932474
DeepCCS[M+Na]+316.7830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 5.59 minutes32390414
Predicted by Siyang on May 30, 202243.8978 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.18 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6567.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid447.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid432.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid287.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1399.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2229.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1356.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)325.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4779.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1363.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3927.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1491.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid943.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate251.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA509.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156995110
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters