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	LMGP10029AO1
Common Name	PA(O-18:1(11Z)/18:4(9E,11E,13E,15E))
Systematic Name	1-(11Z-octadecenyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3- phosphate
Synonyms	PA(O-36:5); PA(O-18:1/18:4)
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	TYDKFTCLWPWXDE-JPMAPZKLSA-N
InChI	InChI=1S/C39H69O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37 -45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,10, 12-16,18,20,38H,3-5,7,9,11,17,19,21-37H2,1-2H3,(H2,41,42,43)/b8-6+,12-10+,15-13- ,16-14+,20-18+/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COCCCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)