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	LMSP02039AXG
Common Name	Cer(t22:0/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-4R-hydroxydocosasphinganine
Synonyms	Cer(t33:0h); Cer(t22:0/11:0h)
Exact Mass	557.5019 (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	C33H67NO5
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	KTSWGOPEJXDDKE-BVEPWEIPSA-N
InChI	InChI=1S/C33H67NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-30(36)32(38 )29(28-35)34-33(39)31(37)27-25-23-20-10-8-6-4-2/h29-32,35-38H,3-28H2,1-2H3,(H,34 ,39)/t29-,30+,31+,32-/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)