Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 23:48:10 UTC |
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Update Date | 2020-06-04 20:44:21 UTC |
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BMDB ID | BMDB0007972 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | PC(16:0/18:1(9Z)) |
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Description | PC(16:0/18:1(9Z)), also known as PC(16:0/18:1) or 1-POPC, 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. Thus, PC(16:0/18:1(9Z)) is considered to be a glycerophosphocholine lipid molecule. PC(16:0/18:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(16:0/18:1(9Z)) exists in all eukaryotes, ranging from yeast to humans. PC(16:0/18:1(9Z)) participates in a number of enzymatic reactions, within cattle. In particular, S-Adenosylhomocysteine and PC(16:0/18:1(9Z)) can be biosynthesized from S-adenosylmethionine and pe-nme2(16:0/18:1(9Z)) through its interaction with the enzyme phosphatidylethanolamine N-methyltransferase. Furthermore, Cytidine monophosphate and PC(16:0/18:1(9Z)) can be biosynthesized from CDP-choline and DG(16:0/18:1(9Z)/0:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. Finally, PC(16:0/18:1(9Z)) and L-serine can be converted into choline and PS(16:0/18:1(9Z)) through its interaction with the enzyme phosphatidylserine synthase. In cattle, PC(16:0/18:1(9Z)) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(16:0/18:1(9Z)) pathway and phosphatidylethanolamine biosynthesis pe(16:0/18:1(9Z)) pathway. |
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Structure | |
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Synonyms | Value | Source |
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1-16:0-2-18:1-Phosphatidylcholine | ChEBI | 1-Hexadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine | ChEBI | 1-Palmitoyl-2-oleoyl-GPC | ChEBI | 1-Palmitoyl-2-oleoyl-GPC (16:0/18:1) | ChEBI | 1-Palmitoyl-2-oleoyl-lecithin | ChEBI | 1-Palmitoyl-2-oleoylphosphatidylcholine | ChEBI | 1-Palmotoyl-2-oleoylglycero-3-phosphocholine | ChEBI | 1-POPC | ChEBI | 16:0-18:1-PC | ChEBI | GPC(16:0/18:1) | ChEBI | GPCho(16:0/18:1) | ChEBI | GPCho(16:0/18:1omega9) | ChEBI | GPCho(34:1) | ChEBI | Lecithin | ChEBI | Palmitoyloleoylphosphatidylcholine | ChEBI | PC(16:0/18:1) | ChEBI | PC(16:0/18:1omega9) | ChEBI | PC(34:1) | ChEBI | Phosphatidylcholine(16:0/18:1) | ChEBI | Phosphatidylcholine(16:0/18:1omega9) | ChEBI | Phosphatidylcholine(34:1) | ChEBI | 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine | MeSH | alpha-Phosphatidylcholine-beta-oleoyl-gamma-palmitoyl | MeSH | 1-Palmitoyl-2-oleoyl-phosphatidylcholine | MeSH | 1-Palmitoyl-2-oleoylphosphatidylcholine, (R)-(Z)-isomer | MeSH | POPC Lipid | MeSH | beta-Oleoyl-gamma-palmitoyl-L-alpha-phosphatidylcholine | MeSH | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine | Lipid Annotator, MeSH, HMDB | 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine | Lipid Annotator, HMDB | PC(16:0/18:1(9Z)) | Lipid Annotator, ChEBI | 1-Palmitoyl-2-oleoyl-3-sn-phosphatidylcholine | HMDB | 1-Palmitoyl-2-oleoyl-L-alpha-lecithin | HMDB | 1-Palmitoyl-2-oleoyl-L-alpha-phosphatidylcholine | HMDB | 1-Palmitoyl-2-oleoyl-L-α-lecithin | HMDB | 1-Palmitoyl-2-oleoyl-L-α-phosphatidylcholine | HMDB | 1-Palmitoyl-2-oleoyl-sn-3-phosphocholine | HMDB | 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphorylcholine | HMDB | 1-Palmitoyl-2-oleoyl-sn-glycero-phosphatidylcholine | HMDB | 1-Palmitoyl-2-oleoyl-sn-glycero-phosphocholine | HMDB | 1-Palmitoyl-2-oleoyl-sn-glycerol-3-phosphatidylcholine | HMDB | 1-Palmitoyl-2-oleoyl-sn-glycerol-3-phosphocholine | HMDB | 1-Palmitoyl-2-oleoyl-sn-glyceryl-3-phosphorylcholine | HMDB | 1-Palmitoyl-2-oleoyllecithin | HMDB | 1-Palmitoyl-2-oleyl-3-sn-phosphatidylcholine | HMDB | 2-Oleo-1-palmitin phosphate choline ester | HMDB | 2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine | HMDB | 2-Oleoyl-1-palmitoyllecithin | HMDB | GPC(16:0/18:1(9Z)) | HMDB | GPC(16:0/18:1n9) | HMDB | GPC(16:0/18:1w9) | HMDB | GPC(34:1) | HMDB | GPCho(16:0/18:1(9Z)) | HMDB | GPCho(16:0/18:1n9) | HMDB | GPCho(16:0/18:1w9) | HMDB | L-1-Palmitoyl-2-oleoylphosphatidylcholine | HMDB | L-Palmitoyloleoylphosphatidylcholine | HMDB | L-alpha-1-Palmitoyl-2-oleoylphosphatidylcholine | HMDB | L-α-1-Palmitoyl-2-oleoylphosphatidylcholine | HMDB | PC(16:0/18:1n9) | HMDB | PC(16:0/18:1w9) | HMDB | POPC | HMDB | Phosphatidylcholine(16:0/18:1(9Z)) | HMDB | Phosphatidylcholine(16:0/18:1n9) | HMDB | Phosphatidylcholine(16:0/18:1w9) | HMDB | β-Oleoyl-γ-palmitoyl-L-α-phosphatidylcholine | HMDB |
| Show more...
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Chemical Formula | C42H82NO8P |
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Average Molecular Weight | 760.0761 |
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Monoisotopic Molecular Weight | 759.577805117 |
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IUPAC Name | (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium |
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Traditional Name | (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium |
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CAS Registry Number | 6753-55-5 |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC |
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InChI Identifier | InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 |
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InChI Key | WTJKGGKOPKCXLL-VYOBOKEXSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerophospholipids |
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Sub Class | Glycerophosphocholines |
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Direct Parent | Phosphatidylcholines |
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Alternative Parents | |
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Substituents | - Diacylglycero-3-phosphocholine
- Phosphocholine
- Fatty acid ester
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Quaternary ammonium salt
- Tetraalkylammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Amine
- Organic salt
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Status | Detected and Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | - Cell membrane
- Intracellular membrane
- Membrane
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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LC-MS/MS | LC-MS/MS Spectrum - QqQ 1V, negative | splash10-000t-0090200800-c8db3c4042d858672ebd | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - IT 40V, negative | splash10-0006-0020000900-603012fb0ce5ff46f1ea | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 24V, negative | splash10-0udi-0000000190-afc4cd2ac0e64fa39623 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 30V, negative | splash10-0udl-0000000490-09171592a6955e57e163 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 36V, negative | splash10-0f6x-0000000940-3b9edba3cc0cdfff4945 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 42V, negative | splash10-0006-0030000910-e80b4b8f6690eea16c9d | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 48V, negative | splash10-000x-0090000700-527aadfe756a5f2ad9a5 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 54V, negative | splash10-053r-0090000200-e27632edecd3a83538a4 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 60V, negative | splash10-053r-0090000000-875a5d38cc2b636df4a1 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 72V, negative | splash10-053r-0090000000-6bdad7ea857755dad8df | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 91V, negative | splash10-053r-0090000000-a0160ca0a20b8ca408de | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 109V, negative | splash10-053r-0090000000-d2bc446076d9d86bbadf | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 133V, negative | splash10-053r-1090000000-a94d8052959d35d3d25e | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 157V, negative | splash10-057i-5190000000-12de950663c450d5ad7f | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 194V, negative | splash10-004i-9000000000-906a0ebc0dd0220ac288 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - n/a 53V, negative | splash10-0006-0000000900-0bfd0ce87b7b119d82fb | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 22V, negative | splash10-0006-0000000900-88f30608c9fd0df934c2 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 28V, negative | splash10-0006-0000000900-fb159b53855796db7d35 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 34V, negative | splash10-0006-0000000900-084480cec1d6930fa834 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 41V, negative | splash10-0006-0020000900-103adeac53f876868122 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 47V, negative | splash10-000x-0090000800-a9198efdf2f4fe5ec5da | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 53V, negative | splash10-053r-0090000200-9df170809bae304c6bc1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000900-64875131a83d4fda43e6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-0600000900-dfb450caf9537c97446e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fai-1900230300-31ec54e207b217422a2e | View in MoNA |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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