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	LMGP02010422
Common Name	PE(14:1(9Z)/12:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(26:1); PE(12:0_14:1)
Exact Mass	605.4057 (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	C31H60NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	LXOOXAZBAFTBOJ-HQGHLRICSA-N
InChI	InChI=1S/C31H60NO8P/c1-3-5-7-9-11-13-14-16-17-19-21-23-30(33)37-27-29(28-39-41(3 5,36)38-26-25-32)40-31(34)24-22-20-18-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32 H2,1-2H3,(H,35,36)/b11-9-/t29-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 41 Rings 0 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 638.09 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 9.53 Molar Refractivity 166.79