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	LMGP10039DEL
Common Name	PA(P-14:0/20:3(5Z,8Z,11Z))
Systematic Name	1-(1Z-tetradecenyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphate
Synonyms	PA(P-34:3); PA(P-14:0/20:3)
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-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
PubChem Compound ID (CID)	-
InChIKey	QAWVOABRGBEKNR-NXNTWJSJSA-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/h17-18,20-21,2 4,26,31,33,36H,3-16,19,22-23,25,27-30,32,34-35H2,1-2H3,(H2,39,40,41)/b18-17-,21- 20-,26-24-,33-31-/t36-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)