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	LMGP10020031
Common Name	PA(O-18:0/18:3(9Z,12Z,15Z))
Systematic Name	1-octadecyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-36:3); PA(O-18:0/18:3)
Exact Mass	684.5094 (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	C39H73O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	IJVFUABQZAMZQQ-FXECBRQOSA-N
InChI	InChI=1S/C39H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37 -45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12, 14,18,20,38H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H2,41,42,43)/b8-6-,14-12-,20- 18-/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCCCC
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 37   van der Waals Molecular Volume 754.06 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 13.36 Molar Refractivity 199.21