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	LMSP05019CUJ
Common Name	GlcCer(t21:0/11:0)
Systematic Name	N-(undecanoyl)-1-β-glucosyl-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	689.5442 (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	C38H75NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	OIZXZGNAWDLZFO-OGDANCCKSA-N
InChI	InChI=1S/C38H75NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-31(41)34(43)30 (39-33(42)27-25-23-21-12-10-8-6-4-2)29-47-38-37(46)36(45)35(44)32(28-40)48-38/h3 0-32,34-38,40-41,43-46H,3-29H2,1-2H3,(H,39,42)/t30-,31+,32+,34-,35+,36?,37?,38+/ m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCC)=O)[C@]([H])(O)[C@@ H](CCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)