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	LMSP02039ARO
Common Name	Cer(t20:0/11:0(2OH[R]))
Systematic Name	N-(2R-hydroxyundecanoyl)-4R-hydroxyeicosasphinganine
Synonyms	Cer(t31:0h); Cer(t20:0/11:0h)
Exact Mass	529.4706 (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	C31H63NO5
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	IVKSXRJPNUBFQS-KJHMZRPRSA-N
InChI	InChI=1S/C31H63NO5/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-28(34)30(36)27(26 -33)32-31(37)29(35)25-23-21-18-10-8-6-4-2/h27-30,33-36H,3-26H2,1-2H3,(H,32,37)/t 27-,28+,29+,30-/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)