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	LMSP03029AAN
Common Name	PE-Cer(d14:0/15:1(9Z))
Systematic Name	N-(9Z-pentadecenoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	590.4424 (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	C31H63N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	JNOGVRISFPOLTD-UTVPCGACSA-N
InChI	InChI=1S/C31H63N2O6P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-31(35)33-29(28-39-40( 36,37)38-27-26-32)30(34)24-22-20-18-16-12-10-8-6-4-2/h11,13,29-30,34H,3-10,12,14 -28,32H2,1-2H3,(H,33,35)(H,36,37)/b13-11-/t29-,30+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\CCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)