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	LMGP01011558
Common Name	PC(17:2(9Z,12Z)/16:1(9Z))
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(33:3); PC(16:1_17:2)
Exact Mass	741.5309 (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	C41H76NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	KNAKJZFGEHXKLF-RJXNKANHSA-N
InChI	InChI=1S/C41H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39 (38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9 -7-2/h12,14,17-20,39H,6-11,13,15-16,21-38H2,1-5H3/b14-12-,19-17-,20-18-/t39-/m1/ s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\ C/C=C\CCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 38   van der Waals Molecular Volume 805.81 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 11.76 Molar Refractivity 210.68