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	LMGP01011701
Common Name	PC(18:4(6Z,9Z,12Z,15Z)/13:0)
Systematic Name	1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-tridecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(31:4); PC(13:0_18:4)
Exact Mass	711.4839 (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	C39H70NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	GJZVAJUBVLTZIK-XJFRHSQESA-N
InChI	InChI=1S/C39H70NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-38(41)45-35 -37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-23-17-15-13-11-9-7-2/h 8,10,14,16,19-20,22,24,37H,6-7,9,11-13,15,17-18,21,23,25-36H2,1-5H3/b10-8-,16-14 -,20-19-,24-22-/t37-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C =C\C/C=C\CC)=O
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 35   van der Waals Molecular Volume 768.57 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 10.75 Molar Refractivity 201.35