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	LMGP20019CZZ
Common Name	PC(21:0/4:0)
Systematic Name	1-heneicosanoyl-2-butyryl-sn-glycero-3-phosphocholine
Synonyms	PC(25:0); PC(21:0/4:0)
Exact Mass	635.4526 (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	C33H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	FZIWQECNTOYDJT-WJOKGBTCSA-N
InChI	InChI=1S/C33H66NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32( 35)39-29-31(42-33(36)25-7-2)30-41-43(37,38)40-28-27-34(3,4)5/h31H,6-30H2,1-5H3/t 31-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)