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	LMSP02019AAM
Common Name	Cer(d14:1(4E)/15:0)
Systematic Name	N-(pentadecanoyl)-4E-tetradecasphingenine
Synonyms	-
Exact Mass	467.4338 (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	C29H57NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	VYSYIZVYCBUTQX-LVDQGNEYSA-N
InChI	InChI=1S/C29H57NO3/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-29(33)30-27(26-31)28(32 )24-22-20-18-16-12-10-8-6-4-2/h22,24,27-28,31-32H,3-21,23,25-26H2,1-2H3,(H,30,33 )/b24-22+/t27-,28+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)