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	LMSP02039AA8
Common Name	Cer(t14:0/18:2(2E,4E))
Systematic Name	N-(2E,4E-octadecadienoyl)-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	523.4601 (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	C32H61NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	RWDHUICJDVPAPL-SDFKOCAZSA-N
InChI	InChI=1S/C32H61NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-31(36)33-29(28 -34)32(37)30(35)26-24-22-20-12-10-8-6-4-2/h21,23,25,27,29-30,32,34-35,37H,3-20,2 2,24,26,28H2,1-2H3,(H,33,36)/b23-21+,27-25+/t29-,30+,32-/m0/s1
SMILES	[C@](CO)([H])(NC(/C=C/C=C/CCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)