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	LMSP05019ABZ
Common Name	GlcCer(d14:0/24:0)
Systematic Name	N-(tetracosanoyl)-1-β-glucosyl-tetradecasphinganine
Synonyms	-
Exact Mass	757.6432 (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	C44H87NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	SVKIKDPVCOLEMV-FBMZPBPRSA-N
InChI	InChI=1S/C44H87NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32 -34-40(48)45-37(38(47)33-31-29-27-25-12-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39 (35-46)53-44/h37-39,41-44,46-47,49-51H,3-36H2,1-2H3,(H,45,48)/t37-,38+,39+,41+,4 2?,43?,44+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@ ]([H])(O)CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)