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	LMGP10030087
Common Name	PA(P-16:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name	1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate
Synonyms	PA(P-36:4); PA(P-16:0/20:4)
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-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
PubChem Compound ID (CID)	-
InChIKey	YUTFNBCUEMRJHI-BZLZWGFMSA-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 7,19,21-22,26,28,33,35,38H,3-10,12,14-16,18,20,23-25,27,29-32,34,36-37H2,1-2H3,( H2,41,42,43)/b13-11-,19-17-,22-21-,28-26-,35-33-/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCC CC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 47 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 748.78 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 12.97 Molar Refractivity 198.28