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	LMSP05019AAB
Common Name	GlcCer(d14:0/11:0)
Systematic Name	N-(undecanoyl)-1-β-glucosyl-tetradecasphinganine
Synonyms	-
Exact Mass	575.4397 (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	C31H61NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HXSFGTJHTXGLSG-MBNCQURASA-N
InChI	InChI=1S/C31H61NO8/c1-3-5-7-9-11-13-14-16-18-20-25(34)24(32-27(35)21-19-17-15-12 -10-8-6-4-2)23-39-31-30(38)29(37)28(36)26(22-33)40-31/h24-26,28-31,33-34,36-38H, 3-23H2,1-2H3,(H,32,35)/t24-,25+,26+,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)CCCC CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)