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	LMSP05019CSF
Common Name	GlcCer(d21:0/16:0)
Systematic Name	N-(hexadecanoyl)-1-β-glucosyl-heneicosasphinganine
Synonyms	-
Exact Mass	743.6275 (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	C43H85NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	KAQXEIWMJHZVAS-RUBPHINESA-N
InChI	InChI=1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-37(46)36(35 -51-43-42(50)41(49)40(48)38(34-45)52-43)44-39(47)33-31-29-27-25-23-20-16-14-12-1 0-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37+,38+,40+,41?, 42?,43+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O )CCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)