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	LMSP02039AAK
Common Name	Cer(t14:0/14:1(9Z))
Systematic Name	N-(9Z-tetradecenoyl)-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	469.4131 (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	C28H55NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	LFVRCDXGXJFKNT-FQMJGCRASA-N
InChI	InChI=1S/C28H55NO4/c1-3-5-7-9-11-13-14-15-17-19-21-23-27(32)29-25(24-30)28(33)26 (31)22-20-18-16-12-10-8-6-4-2/h9,11,25-26,28,30-31,33H,3-8,10,12-24H2,1-2H3,(H,2 9,32)/b11-9-/t25-,26+,28-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCC/C=C\CCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)