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	LMSP02039AKR
Common Name	Cer(t17:0/21:0)
Systematic Name	N-(heneicosanoyl)-4R-hydroxyheptadecasphinganine
Synonyms	-
Exact Mass	611.5853 (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	C38H77NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	FJPVCWXRGSUNRT-BEAALGTASA-N
InChI	InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42 )39-35(34-40)38(43)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h35-36,38,40-41,43H, 3-34H2,1-2H3,(H,39,42)/t35-,36+,38-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)