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	LMGP01030024
Common Name	PC(P-16:0/15:1(9Z))
Systematic Name	1-(1Z-hexadecenyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-31:1); PC(P-16:0/15:1)
Exact Mass	701.5359 (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	C39H76NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	RVVIIUDDUQISTE-XLPIDCJYSA-N
InChI	InChI=1S/C39H76NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-34-44-36-38(37-46 -48(42,43)45-35-33-40(3,4)5)47-39(41)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h15, 17,31,34,38H,6-14,16,18-30,32-33,35-37H2,1-5H3/b17-15-,34-31-/t38-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCC CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 48 Rings 0 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 767.70 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 12.02 Molar Refractivity 201.15