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	LMGP10029A80
Common Name	PA(O-22:1(9Z)/14:1(9Z))
Systematic Name	1-(9Z-docosenyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-36:2); PA(O-22:1/14:1)
Exact Mass	686.5250 (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	C39H75O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	OLMJJGPIFRZMNB-NDRUSCJESA-N
InChI	InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35 -44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-14-12-10-8-6-4-2/h10,12,2 0-21,38H,3-9,11,13-19,22-37H2,1-2H3,(H2,41,42,43)/b12-10-,21-20-/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)