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2D Structure
Also known as: Phosphatidylglycerolphosphate (1,2-di-palmitoyl), Phosphatidylglycerophosphate (dihexadecanoyl, n-c16:0)
Molecular Formula
C38H73O13P2-3
Molecular Weight
799.9  g/mol
InChI Key
ONJBJMDJKLHMEK-MPQUPPDSSA-K

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] phosphate
2.1.2 InChI
InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/t35-,36+/m0/s1
2.1.3 InChI Key
ONJBJMDJKLHMEK-MPQUPPDSSA-K
2.1.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])[O-])O)OC(=O)CCCCCCCCCCCCCCC
2.1.5 Isomeric SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](COP(=O)([O-])[O-])O)OC(=O)CCCCCCCCCCCCCCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Phosphatidylglycerolphosphate (1,2-di-palmitoyl)

2. Phosphatidylglycerophosphate (dihexadecanoyl, N-c16:0)

2.3 Create Date
2011-02-16
3 Chemical and Physical Properties
Molecular Weight 799.9 g/mol
Molecular Formula C38H73O13P2-3
XLogP310.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count41
Exact Mass799.45264137 g/mol
Monoisotopic Mass799.45264137 g/mol
Topological Polar Surface Area204 Ų
Heavy Atom Count53
Formal Charge-3
Complexity943
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1