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	LMSP03029A83
Common Name	PE-Cer(d16:1(8E)/12:0)
Systematic Name	N-(dodecanoyl)-8E-hexadecasphingenine-1-phosphoethanolamine
Synonyms	-
Exact Mass	576.4267 (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	C30H61N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	WIERVVBFWLEFRO-XDQGIECASA-N
InChI	InChI=1S/C30H61N2O6P/c1-3-5-7-9-11-13-14-16-17-19-21-23-29(33)28(27-38-39(35,36) 37-26-25-31)32-30(34)24-22-20-18-15-12-10-8-6-4-2/h14,16,28-29,33H,3-13,15,17-27 ,31H2,1-2H3,(H,32,34)(H,35,36)/b16-14+/t28-,29+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)