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	LMGP10029AKU
Common Name	PA(O-16:1(9Z)/20:4(6E,8Z,11Z,14Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(6E,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-36:5); PA(O-16:1/20:4)
Exact Mass	680.4781 (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	C39H69O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	XLLMTAACKPHPPZ-JHBFBWQASA-N
InChI	InChI=1S/C39H69O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46 -38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-1 4,16-17,19,21-22,24,26,38H,3-10,12,15,18,20,23,25,27-37H2,1-2H3,(H2,41,42,43)/b1 3-11-,16-14-,19-17-,22-21-,26-24+/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCC/C=C\CCCCC C
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)