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	LMSP05019BHK
Common Name	GlcCer(d17:0/25:0)
Systematic Name	N-(pentacosanoyl)-1-β-glucosyl-heptadecasphinganine
Synonyms	-
Exact Mass	813.7058 (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	C48H95NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	FJLWLZQHZREAAT-GRWFBJOFSA-N
InChI	InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34 -36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-2 9-27-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,4 2+,43+,45+,46?,47?,48+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C @]([H])(O)CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)