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	LMSP02029AKT
Common Name	Cer(d18:0/16:0(2OH[R]))
Systematic Name	N-(2R-hydroxyhexadecanoyl)-sphinganine
Synonyms	Cer(d34:0h); Cer(d18:0/16:0h)
Exact Mass	555.5227 (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	C34H69NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphinganines (dihydroceramides) [SP0202]
PubChem Compound ID (CID)	-
InChIKey	NQXMVCBJWMTLGK-WIHCDAFUSA-N
InChI	InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34 (39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-33,36-38H,3-30H2,1-2H3,(H,35 ,39)/t31-,32+,33+/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)