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	LMSP05019ACM
Common Name	GlcCer(t14:0/11:0)
Systematic Name	N-(undecanoyl)-1-β-glucosyl-4R-hydroxytetradecasphinganine
Synonyms	-
Exact Mass	591.4346 (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	C31H61NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	LXOSTYYDRCNEIM-YVRSDDOISA-N
InChI	InChI=1S/C31H61NO9/c1-3-5-7-9-11-13-15-17-19-24(34)27(36)23(32-26(35)20-18-16-14 -12-10-8-6-4-2)22-40-31-30(39)29(38)28(37)25(21-33)41-31/h23-25,27-31,33-34,36-3 9H,3-22H2,1-2H3,(H,32,35)/t23-,24+,25+,27-,28+,29?,30?,31+/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](CCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)