In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP01029AGU
Common Name	PC(O-16:0/27:0)
Systematic Name	1-hexadecyl-2-heptacosanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(O-43:0); PC(O-16:0/27:0)
Exact Mass	873.7550 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C51H104NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	AICBOPUEYZTANF-VCZQVZGSSA-N
InChI	InChI=1S/C51H104NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-3 4-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52(3,4)5)48-56-46-43-41-39- 37-35-33-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3/t50-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCC CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)