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	LMGP10020090
Common Name	PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name	1-hexadecyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-38:6); PA(O-16:0/22:6)
Exact Mass	706.4937 (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	C41H71O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	GOJNPGDEWCZCHM-SDOLUDRHSA-N
InChI	InChI=1S/C41H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41 (42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5 ,7,11,13,17,19,21-22,24,26,30,32,40H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33 -39H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t40-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCC CCCCCCC
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 36   van der Waals Molecular Volume 780.74 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 13.47 Molar Refractivity 208.16