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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 USDMF

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Chemistry

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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

1,2-Dipalmitoyl-Phosphatidylglycerol-Phosphate

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 Formula	C₃₈H₇₃O₁₃P₂-₃
Molecular Weight	799.9 g/mol
XLogP3	10.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	41
Exact Mass	799.45264137 g/mol
Monoisotopic Mass	799.45264137 g/mol
Topological Polar Surface Area	204 Å²
Heavy Atom Count	53
Formal Charge	-3
Complexity	943
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1