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	LMGP04020092
Common Name	PG(O-16:0/18:1(9Z))
Systematic Name	1-hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-34:1); PG(O-16:0/18:1)
Exact Mass	734.5462 (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	C40H79O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	VODQFHVPFFGTIS-KOXHLKJNSA-N
InChI	InChI=1S/C40H79O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37 -48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2 /h17,19,38-39,41-42H,3-16,18,20-37H2,1-2H3,(H,44,45)/b19-17-/t38-,39+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCC CCCC
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 794.22 Topological Polar Surface Area 131.75 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 13.09 Molar Refractivity 208.62