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	LMGP10010527
Common Name	PA(20:1(11Z)/13:0)
Systematic Name	1-(11Z-eicosenoyl)-2-tridecanoyl-sn-glycero-3-phosphate
Synonyms	PA(33:1); PA(13:0_20:1)
Exact Mass	660.4730 (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	C36H69O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	KNZIUNVNEGCMOO-ALNMSFLZSA-N
InChI	InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(37)42 -32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-22-14-12-10-8-6-4-2/h16-17,34H,3-1 5,18-33H2,1-2H3,(H2,39,40,41)/b17-16-/t34-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O
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 36   van der Waals Molecular Volume 713.59 Topological Polar Surface Area 119.36 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 11.88 Molar Refractivity 185.20