1-Lignoceryl-2-eicsoate
PubChem CID: 53481775
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| Compound Synonyms | 1-Lignoceryl-2-eicsoate, 1-Lignoceryl-2-eicsoic acid, 1-Lignoceryl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine |
|---|---|
| Topological Polar Surface Area | 94.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 61.0 |
| Description | PC(o-24:0/20:4(8Z,11Z,14Z,17Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(o-24:0/20:4(8Z,11Z,14Z,17Z)), in particular, consists of one chain of Lignoceryl alcohol at the C-1 position and one chain of eicosatetraenoic acid at the C-2 position. The Lignoceryl alcohol moiety is derived from plant waxes and beeswax, while the eicosatetraenoic acid moiety is derived from fish oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. 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. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Enzyme Uniprot Id | P04180, O14939, Q8NHU3, Q86VZ5, O95237, Q6P1A2, Q7L5N7, Q8IV08, Q96BZ4 |
| Iupac Name | [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| Prediction Hob | 0.0 |
| Xlogp | 17.3 |
| Molecular Formula | C52H98NO7P |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQJDGYZOTXPNFY-ZFRXABNDSA-N |
| Fcsp3 | 0.8269230769230769 |
| Logs | -1.541 |
| Rotatable Bond Count | 48.0 |
| State | Solid |
| Logd | 3.293 |
| Synonyms | 1-Lignoceryl-2-eicsoate, 1-Lignoceryl-2-eicsoatetraenoyl-sn-glycero-3-ocholine, 1-Lignoceryl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine, 1-Lignoceryl-2-eicsoic acid |
| Compound Name | 1-Lignoceryl-2-eicsoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 879.708 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 879.708 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 880.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -13.110945999999998 |
| Inchi | InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,31,33,37,39,51H,6-14,16,18-20,22,24-30,32,34-36,38,40-50H2,1-5H3/b17-15-,23-21-,33-31-,39-37-/t51-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients