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	LMSP03029AL3
Common Name	PE-Cer(d14:2(4E,8E)/14:0)
Systematic Name	N-(tetradecanoyl)-4E,8E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms	-
Exact Mass	574.4111 (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	C30H59N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	BTCNYZBNHGXTFY-ZBIDJPBHSA-N
InChI	InChI=1S/C30H59N2O6P/c1-3-5-7-9-11-13-14-16-18-20-22-24-30(34)32-28(27-38-39(35, 36)37-26-25-31)29(33)23-21-19-17-15-12-10-8-6-4-2/h12,15,21,23,28-29,33H,3-11,13 -14,16-20,22,24-27,31H2,1-2H3,(H,32,34)(H,35,36)/b15-12+,23-21+/t28-,29+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCC
MS Spectra	-
Status	Active (generated by computational methods)