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	LMSP02039AKT
Common Name	Cer(t17:0/22:0)
Systematic Name	N-(docosanoyl)-4R-hydroxyheptadecasphinganine
Synonyms	-
Exact Mass	625.6009 (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	C39H79NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	KPNSCBNOVDGYGH-UIJXAYEMSA-N
InChI	InChI=1S/C39H79NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38 (43)40-36(35-41)39(44)37(42)33-31-29-27-25-23-14-12-10-8-6-4-2/h36-37,39,41-42,4 4H,3-35H2,1-2H3,(H,40,43)/t36-,37+,39-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)