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ACTIVE PHARMA INGREDIENTS

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Also known as: Pc(16:0/18:1(9e)), 1-hexadecanoyl-2-(9e-octadecenoyl)-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine, Chebi:178448, Lmgp01010581, [(2r)-3-hexadecanoyloxy-2-[(e)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Molecular Formula

C₄₂H₈₂NO₈P

Molecular Weight

760.1 g/mol

InChI Key

WTJKGGKOPKCXLL-RYDYYDTQSA-N

1 2D Structure

Popc;1-Palmitoyl-2-Oleoyl-Sn-Glycero-3-Phosphocholine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

2.1.2 InChI

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

2.1.3 InChI Key

WTJKGGKOPKCXLL-RYDYYDTQSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1-palmitoyl-2-oleoyl-lecithin

2. 1-palmitoyl-2-oleoyl-phosphatidylcholine

3. 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine

4. 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine

5. 1-palmitoyl-2-oleoylphosphatidylcholine

6. 1-palmitoyl-2-oleoylphosphatidylcholine, (r)-(z)-isomer

7. 1-palmotoyl-2-oleoylglycero-3-phosphocholine

8. 1-popc

9. Alpha-phosphatidylcholine-beta-oleoyl-gamma-palmitoyl

10. Beta-oleoyl-gamma-palmitoyl-l-alpha-phosphatidylcholine

11. Palmitoyloleoylphosphatidylcholine

12. Popc Lipid

2.2.2 Depositor-Supplied Synonyms

1. Pc(16:0/18:1(9e))

2. 1-hexadecanoyl-2-(9e-octadecenoyl)-sn-glycero-3-phosphocholine

3. 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine

4. Chebi:178448

5. Lmgp01010581

6. [(2r)-3-hexadecanoyloxy-2-[(e)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl Phosphate

7. (r,e)-2-(octadec-9-enoyloxy)-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl Phosphate

8. 3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-n,n,n-trimethyl-9-oxo-7-[[(1-oxohexadecyl)oxy]methyl]-, Inner Salt, 4-oxide, [r-(e)]-

2.3 Create Date

2006-05-01

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₈₂NO₈P
Molecular Weight	760.1 g/mol
XLogP3	13.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	41
Exact Mass	759.57780557 g/mol
Monoisotopic Mass	759.57780557 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	899
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1