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	LMSP02019BEY
Common Name	Cer(d17:2(4E,8E)/14:0(2OH[R]))
Systematic Name	N-(2R-hydroxytetradecanoyl)-4E,8E-heptadecasphingadienine
Synonyms	Cer(d31:2h); Cer(d17:2/14:0h)
Exact Mass	509.4444 (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	C31H59NO4
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	GRYIUEOGRLNDIM-AUURHYOYSA-N
InChI	InChI=1S/C31H59NO4/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-29(34)28(27-33)32-31(36 )30(35)26-24-22-20-17-14-12-10-8-6-4-2/h16,18,23,25,28-30,33-35H,3-15,17,19-22,2 4,26-27H2,1-2H3,(H,32,36)/b18-16+,25-23+/t28-,29+,30+/m0/s1
SMILES	[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)