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	LMSP05019CWI
Common Name	GlcCer(t21:0/29:0)
Systematic Name	N-(nonacosanoyl)-1-β-glucosyl-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	941.8259 (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	C56H111NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	QHEWOZHGLWGTPO-XSGFDDNZSA-N
InChI	InChI=1S/C56H111NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-3 3-35-37-39-41-43-45-51(60)57-48(47-65-56-55(64)54(63)53(62)50(46-58)66-56)52(61) 49(59)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h48-50,52-56,58-59,61-64H,3 -47H2,1-2H3,(H,57,60)/t48-,49+,50+,52-,53+,54?,55?,56+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)= O)[C@]([H])(O)[C@@H](CCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)