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	LMSP02019BQD
Common Name	Cer(d18:2(4E,8E)/11:0)
Systematic Name	N-(undecanoyl)-4E,8E-sphingadienine
Synonyms	-
Exact Mass	465.4182 (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	C29H55NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	LFKLQMMLHIZTGD-RXXQEPSPSA-N
InChI	InChI=1S/C29H55NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-28(32)27(26-31)30-29 (33)25-23-21-19-12-10-8-6-4-2/h16-17,22,24,27-28,31-32H,3-15,18-21,23,25-26H2,1- 2H3,(H,30,33)/b17-16+,24-22+/t27-,28+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)