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	LMGP01029ACK
Common Name	PC(O-14:0/39:0)
Systematic Name	1-tetradecyl-2-nonatriacontanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(O-53:0); PC(O-14:0/39:0)
Exact Mass	1013.9115 (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	C61H124NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	IJCHPNQETMNVEQ-AKAJXFOGSA-N
InChI	InChI=1S/C61H124NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-3 2-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-61(63)69-60(59-68-70(64,65) 67-57-55-62(3,4)5)58-66-56-53-51-49-47-45-19-17-15-13-11-9-7-2/h60H,6-59H2,1-5H3 /t60-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC )=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)