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	LMGP02020028
Common Name	PE(O-16:0/17:1(9Z))
Systematic Name	1-hexadecyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-33:1); PE(O-16:0/17:1)
Exact Mass	689.5359 (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	C38H76NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	LDSPELKUOUZSNN-HTWJHTIYSA-N
InChI	InChI=1S/C38H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)46-37(36-4 5-47(41,42)44-34-32-39)35-43-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17, 37H,3-14,16,18-36,39H2,1-2H3,(H,41,42)/b17-15-/t37-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 47 Rings 0 Aromatic Rings 0 Rotatable Bonds 39   van der Waals Molecular Volume 753.04 Topological Polar Surface Area 117.31 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 13.02 Molar Refractivity 199.45