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	LMGP01011388
Common Name	PC(14:1(9Z)/17:2(9Z,12Z))
Systematic Name	1-(9Z-tetradecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(31:3); PC(14:1_17:2)
Exact Mass	713.4996 (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	C39H72NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	DZQITBMKHIUQGP-HCZPJJGMSA-N
InChI	InChI=1S/C39H72NO8P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-39(42)48-37(36 -47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-17-15-13-11-9-7-2/h 12-15,18-19,37H,6-11,16-17,20-36H2,1-5H3/b14-12-,15-13-,19-18-/t37-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCC/ C=C\CCCC)=O
MS Spectra	View MoNA 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 771.21 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 10.98 Molar Refractivity 201.45