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	LMGP10029ABK
Common Name	PA(O-14:0/20:4(5Z,8Z,11Z,13E))
Systematic Name	1-tetradecyl-2-(5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-34:4); PA(O-14:0/20:4)
Exact Mass	654.4624 (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	C37H67O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	TVBYEIFXZCIHEF-DAYYEEFDSA-N
InChI	InChI=1S/C37H67O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(38)44 -36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h13,15,17-18,2 0-21,24,26,36H,3-12,14,16,19,22-23,25,27-35H2,1-2H3,(H2,39,40,41)/b15-13+,18-17- ,21-20-,26-24-/t36-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)