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	LMGP02010386
Common Name	PE(13:0/16:1(9Z))
Systematic Name	1-tridecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(29:1); PE(13:0_16:1)
Exact Mass	647.4526 (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	C34H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	LMLDPKSZWHIVHJ-RGOCUGCRSA-N
InChI	InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(37)43-32(31-42-4 4(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-14-12-10-8-6-4-2/h13,15,32H,3-12, 14,16-31,35H2,1-2H3,(H,38,39)/b15-13-/t32-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 44 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 689.99 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.70 Molar Refractivity 180.64