Find 1-Palmitoyl-2-Oleoyl-Sn-Glycero-3-Phosphocholine manufacturers, exporters & distributors on PharmaCompass

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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 Weight 760.1 g/mol
Molecular Formula C42H82NO8P
XLogP313.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count41
Exact Mass759.57780557 g/mol
Monoisotopic Mass759.57780557 g/mol
Topological Polar Surface Area111 Ų
Heavy Atom Count52
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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