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	LMSP03029AAU
Common Name	PE-Cer(d14:0/17:1(9Z))
Systematic Name	N-(9Z-heptadecenoyl)-tetradecasphinganine-1-phosphoethanolamine
Synonyms	-
Exact Mass	618.4737 (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	C33H67N2O6P
Category	Sphingolipids [SP]
Main Class	Phosphosphingolipids [SP03]
Sub Class	Ceramide phosphoethanolamines [SP0302]
PubChem Compound ID (CID)	-
InChIKey	VURBWOICDOQURZ-LOBAMYRMSA-N
InChI	InChI=1S/C33H67N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(37)35-31(30- 41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-12-10-8-6-4-2/h14-15,31-32,36H,3-13 ,16-30,34H2,1-2H3,(H,35,37)(H,38,39)/b15-14-/t31-,32+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\CCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)