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	LMGP10020057
Common Name	PA(O-20:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-eicosyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-38:4); PA(O-20:0/18:4)
Exact Mass	710.5250 (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	C41H75O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	RSANNWBYOQSZMU-BDFLFXOYSA-N
InChI	InChI=1S/C41H75O7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-46-38 -40(39-47-49(43,44)45)48-41(42)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6 ,8,12,14,18,22,26,28,40H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3,(H2,43 ,44,45)/b8-6-,14-12-,22-18-,28-26-/t40-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCCCCC C
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 49 Rings 0 Aromatic Rings 0 Rotatable Bonds 38   van der Waals Molecular Volume 786.02 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 13.91 Molar Refractivity 208.35