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	LMSP02029AER
Common Name	Cer(d16:0/12:0(2OH[R]))
Systematic Name	N-(2R-hydroxytridecanoyl)-hexadecasphinganine
Synonyms	Cer(d28:0h); Cer(d16:0/12:0h)
Exact Mass	471.4288 (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	C28H57NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	JGPAFOOBSOYGKF-OYUWMTPXSA-N
InChI	InChI=1S/C28H57NO4/c1-3-5-7-9-11-13-14-15-17-18-20-22-26(31)25(24-30)29-28(33)27 (32)23-21-19-16-12-10-8-6-4-2/h25-27,30-32H,3-24H2,1-2H3,(H,29,33)/t25-,26+,27+/ m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)