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	LMSP02039ABT
Common Name	Cer(t14:0/20:3(5Z,8Z,11Z))
Systematic Name	N-(5Z,8Z,11Z-eicosatrienoyl)-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	549.4757 (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	C34H63NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	YJLRYFZYMFXEDD-BNZMDFGLSA-N
InChI	InChI=1S/C34H63NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-33(38)35 -31(30-36)34(39)32(37)28-26-24-22-12-10-8-6-4-2/h15-16,18-19,21,23,31-32,34,36-3 7,39H,3-14,17,20,22,24-30H2,1-2H3,(H,35,38)/b16-15-,19-18-,23-21-/t31-,32+,34-/m 0/s1
SMILES	[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)