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	LMGP10030015
Common Name	PA(P-16:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-(1Z-hexadecenyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphate
Synonyms	PA(P-34:4); PA(P-16:0/18:4)
Exact Mass	652.4468 (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	C37H65O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]
PubChem Compound ID (CID)	-
InChIKey	KFQZKRVSCCEOAQ-LVDJGFSASA-N
InChI	InChI=1S/C37H65O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35 -43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17, 19,22,24,31,33,36H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-35H2,1-2H3,(H2,39 ,40,41)/b7-5-,13-11-,19-17-,24-22-,33-31-/t36-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 45 Rings 0 Aromatic Rings 0 Rotatable Bonds 33   van der Waals Molecular Volume 714.18 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 12.19 Molar Refractivity 189.05