1-Tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine

Catalog	DGS20559175
CAS	20559-17-5
Synonyms	1-Tridecanoyl-sn-glycero-3-phosphocholine; PC(13:0/0:0)
IUPAC Name	[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Weight	453.55
Molecular Formula	C21H44NO7P
InChI	InChI=1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/t20-/m1/s1
InChI Key	WNRCJJWBAXNAPE-HXUWFJFHSA-N
Purity	>99%
Appearance	Powder
Complexity	474
Exact Mass	453.28553974
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Hygroscopic	Yes
Isomeric SMILES	CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
Light Sensitive	No
Monoisotopic Mass	453.28553974
Rotatable Bond Count	21
Stability	1 Year
Storage Conditions	-20 °C
Topological Polar Surface Area	105 Ų
XLogP3-AA	3.9