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	LMSP03020029
Common Name	PE-Cer(d14:2(4E,6E)/16:0)
Systematic Name	N-(hexadecanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms	-
Exact Mass	602.4424 (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	C32H63N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	BIILKPXCGAIUCO-NXSGTHGASA-N
InChI	InChI=1S/C32H63N2O6P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)34-30(29-40- 41(37,38)39-28-27-33)31(35)25-23-21-19-17-12-10-8-6-4-2/h19,21,23,25,30-31,35H,3 -18,20,22,24,26-29,33H2,1-2H3,(H,34,36)(H,37,38)/b21-19+,25-23+/t30-,31+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 41 Rings 0 Aromatic Rings 0 Rotatable Bonds 30   van der Waals Molecular Volume 648.81 Topological Polar Surface Area 131.11 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 6   logP 9.48 Molar Refractivity 173.05