1-[(9Z)-hexadecenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine

Details

• Internal ID: 1266c82d-0628-4892-801e-58ee52f3ba4b
• Taxonomy: Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Phosphatidylcholines
• IUPAC Name: [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• InChI: InChI=1S/C42H80NO8P/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/h16-19,40H,6-15,20-39H2,1-5H3/b18-16-,19-17-/t40-/m1/s1
• InChI Key: JUVGBPLHSDPAMK-JSLHZOBYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₈₀NO₈P
• Molecular Weight: 758.10 g/mol
• Exact Mass: 757.56215551 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 12.70

Synonyms

• GPCho(16:1n7/18:1n7)
• GPCho(16:1w7/18:1w7)
• Phosphatidylcholine(16:1n7/18:1n7)
• Phosphatidylcholine(16:1w7/18:1w7)
• PC(16:1n7/18:1n7)
• PC(16:1w7/18:1w7)
• 1-[(9Z)-hexadecenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine
• 1-palmitoleoyl-2-vaccenoyl-sn-glycero-3-phosphocholine
• 1-(9Z-hexadecenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
• PC(34:02)
• CHEBI:84810
• LMGP01010687
• Q27158082
• (2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
• [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• 3,5,8-Trioxa-4-phosphahexacos-19-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxo-9-hexadecenyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z,Z)]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.96%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.50%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.66%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.31%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.33%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.40%	85.94%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.38%	95.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	91.30%	92.12%
CHEMBL5255	O00206	Toll-like receptor 4	90.10%	92.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.83%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.09%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.75%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.02%	96.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.84%	94.66%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.58%	94.33%
CHEMBL1781	P11387	DNA topoisomerase I	84.49%	97.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.25%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	83.84%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.82%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.70%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.16%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.46%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24778766
• LOTUS: LTS0122489
• wikiData: Q27158082