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	LMSP02019CLS
Common Name	Cer(d22:1(4E)/30:0)
Systematic Name	N-(triacontanoyl)-4E-docosasphingenine
Synonyms	-
Exact Mass	789.7938 (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	C52H103NO3
Category	Sphingolipids [SP]
Main Class	Ceramides [SP02]
Sub Class	N-acylsphingosines (ceramides) [SP0201]
PubChem Compound ID (CID)	-
InChIKey	QCDJPZIJELFPLC-LBVNOBLISA-N
InChI	InChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-3 4-36-38-40-42-44-46-48-52(56)53-50(49-54)51(55)47-45-43-41-39-37-35-33-31-20-18- 16-14-12-10-8-6-4-2/h45,47,50-51,54-55H,3-44,46,48-49H2,1-2H3,(H,53,56)/b47-45+/ t50-,51+/m0/s1
SMILES	[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC CCCC
MS Spectra	-      Predict MS/MS spectrum ([M-H]-)
Status	Active (generated by computational methods)