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	LMSP02039AWW
Common Name	Cer(t21:0/26:0)
Systematic Name	N-(hexacosanoyl)-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	737.7261 (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	C47H95NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	QNCJOCYKESIGJA-BOPYQAQKSA-N
InChI	InChI=1S/C47H95NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36 -38-40-42-46(51)48-44(43-49)47(52)45(50)41-39-37-35-33-31-29-27-18-16-14-12-10-8 -6-4-2/h44-45,47,49-50,52H,3-43H2,1-2H3,(H,48,51)/t44-,45+,47-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC CCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)