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	LMGP10010366
Common Name	PA(18:3(6Z,9Z,12Z)/14:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-tetradecanoyl-sn-glycero-3-phosphate
Synonyms	PA(32:3); PA(14:0_18:3)
Exact Mass	642.4261 (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	C35H63O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	AUQQKSKARNYUOX-PNAYIKQCSA-N
InChI	InChI=1S/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33 (32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-2 1,33H,3-10,12,14-15,18-19,22-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-,21-20-/t33- /m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 44 Rings 0 Aromatic Rings 0 Rotatable Bonds 33   van der Waals Molecular Volume 691.01 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 11.04 Molar Refractivity 180.39