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	LMGP10029AIK
Common Name	PA(O-16:1(11Z)/20:4(7E,10E,13E,16E))
Systematic Name	1-(11Z-hexadecenyl)-2-(7E,10E,13E,16E-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	NWAUXXSBVCTSFK-GYQWWNLRSA-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/h7,9-10, 12-13,15,19-20,22,24,38H,3-6,8,11,14,16-18,21,23,25-37H2,1-2H3,(H2,41,42,43)/b9- 7+,12-10-,15-13+,20-19+,24-22+/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COCCCCCCCCCC/C=C\CC CC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)