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	LMGP01029AXF
Common Name	PC(O-20:1(9Z)/13:0)
Systematic Name	1-(9Z-eicosenyl)-2-tridecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(O-33:1); PC(O-20:1/13:0)
Exact Mass	731.5829 (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	C41H82NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	SQKYIFJKFMIDPZ-ZBCYVRFFSA-N
InChI	InChI=1S/C41H82NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-36-46 -38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-17-15-13-11-9-7- 2/h21-22,40H,6-20,23-39H2,1-5H3/b22-21-/t40-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCC CCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)