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	LMGP01020217
Common Name	PC(O-20:0/13:0)
Systematic Name	1-eicosyl-2-tridecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(O-33:0); PC(O-20:0/13:0)
Exact Mass	733.5985 (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	C41H84NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	BRRCBCJYWUPJQU-RRHRGVEJSA-N
InChI	InChI=1S/C41H84NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-36-46 -38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-17-15-13-11-9-7- 2/h40H,6-39H2,1-5H3/t40-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 50 Rings 0 Aromatic Rings 0 Rotatable Bonds 41   van der Waals Molecular Volume 807.58 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 13.19 Molar Refractivity 211.31