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Chemical structure of 16:0-18:1 PA-d31 sodium

GC75326

16:0-18:1 PA-d31 sodium

Also known as sodium [(2R)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] hydrogen phosphate

16:0-18:1 PA-d31 (sodium) is deuterium labeled 16:0-18:1 PA (sodium)

ChemicalCAS474943-59-4MW728.1FormulaC37H39D31NaO8P
CAS number
474943-59-4
Molecular weight
728.1
Formula
C37H39D31NaO8P
Solubility
Chloroform： 5 mg/mL (6·87 mM; Need ultrasonic and warming)
InChIKey
PPYXMAJBOKWTQX-VYSSPCEXSA-M
Catalogue number
GC75326
Brand
GLPBIO
Computed properties PubChem CID 46905011 · TPSA 122 Ų · H-bond donors 1 · H-bond acceptors 8
TPSA
122 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
37
Heavy atoms
47

SMILES [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+]

Computed descriptors from PubChem (CID 46905011), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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