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	LMSP05019FLQ
Common Name	GalCer(d20:0/13:0)
Systematic Name	N-(tridecanoyl)-1-β-galactosyl-eicosasphinganine
Synonyms	-
Exact Mass	687.5649 (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	C39H77NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	NUHMMLICOLDTDW-XFEHMGNQSA-N
InChI	InChI=1S/C39H77NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-33(42)32(31-47 -39-38(46)37(45)36(44)34(30-41)48-39)40-35(43)29-27-25-23-21-14-12-10-8-6-4-2/h3 2-34,36-39,41-42,44-46H,3-31H2,1-2H3,(H,40,43)/t32-,33+,34+,36-,37?,38?,39+/m0/s 1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)CCC CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)