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	LMSP03029BQC
Common Name	PE-Cer(d17:2(4E,8E)/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-4E,8E-heptadecasphingadienine-1-phosphoethanolamine
Synonyms	PE-Cer(d28:2h); PE-Cer(d17:2/11:0h)
Exact Mass	590.4060 (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	C30H59N2O7P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	XVIKTMJXWGMMSH-HRQQAMSBSA-N
InChI	InChI=1S/C30H59N2O7P/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-28(33)27(26-39-40(36, 37)38-25-24-31)32-30(35)29(34)23-21-19-16-10-8-6-4-2/h14-15,20,22,27-29,33-34H,3 -13,16-19,21,23-26,31H2,1-2H3,(H,32,35)(H,36,37)/b15-14+,22-20+/t27-,28+,29+/m0/ s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCC CC
MS Spectra	-
Status	Active (generated by computational methods)