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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Schembl1649042, Q27464513

Molecular Formula

C₄₂H₈₂NO₈P

Molecular Weight

760.1 g/mol

InChI Key

WTJKGGKOPKCXLL-PFDVCBLKSA-N

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

(2-{[(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium is a natural product found in Dioscorea oppositifolia with data available.

1 2D Structure

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

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-3-hexadecanoyloxy-2-[(Z)-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-/m0/s1

2.1.3 InChI Key

WTJKGGKOPKCXLL-PFDVCBLKSA-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 Depositor-Supplied Synonyms

1. Schembl1649042

2. Q27464513

2.3 Create Date

2006-10-26

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