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	LMSP02039ABH
Common Name	Cer(t14:0/18:4(9E,11E,13E,15E))
Systematic Name	N-(9E,11E,13E,15E-octadecatetraenoyl)-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	519.4288 (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	C32H57NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
PubChem Compound ID (CID)	-
InChIKey	QKAHBLSOTYPCEE-JTRCTMEQSA-N
InChI	InChI=1S/C32H57NO4/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/h5,7,9,11,13-16,29-30,32,34-35,37H,3-4 ,6,8,10,12,17-28H2,1-2H3,(H,33,36)/b7-5+,11-9+,14-13+,16-15+/t29-,30+,32-/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)