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	LMSP02019AAO
Common Name	Cer(d14:1(4E)/16:0(2OH[R]))
Systematic Name	N-(2R-hydroxyhexadecanoyl)-4E-tetradecasphingenine
Synonyms	Cer(d30:1h); Cer(d14:1/16:0h)
Exact Mass	497.4444 (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	C30H59NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	LZXSLCHRGBXKBD-XOVVVQEXSA-N
InChI	InChI=1S/C30H59NO4/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-29(34)30(35)31-27(26-32 )28(33)24-22-20-18-16-12-10-8-6-4-2/h22,24,27-29,32-34H,3-21,23,25-26H2,1-2H3,(H ,31,35)/b24-22+/t27-,28+,29+/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)