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	LMGP02010561
Common Name	PE(17:1(9Z)/12:0)
Systematic Name	1-(9Z-heptadecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(29:1); PE(12:0_17:1)
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	DLDCOKSQMRRKDO-OVHUZXDGSA-N
InChI	InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-33(36)40-30-32(3 1-42-44(38,39)41-29-28-35)43-34(37)27-25-23-21-18-12-10-8-6-4-2/h14-15,32H,3-13, 16-31,35H2,1-2H3,(H,38,39)/b15-14-/t32-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O
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