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	LMSP02039AGE
Common Name	Cer(t16:0/15:0)
Systematic Name	N-(pentadecanoyl)-4R-hydroxyhexadecasphinganine
Synonyms	-
Exact Mass	513.4757 (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	C31H63NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	HOLXCYBWFDROSU-FLBADVGZSA-N
InChI	InChI=1S/C31H63NO4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30(35)32-28(27-33)31(36 )29(34)25-23-21-19-17-14-12-10-8-6-4-2/h28-29,31,33-34,36H,3-27H2,1-2H3,(H,32,35 )/t28-,29+,31-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)