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	LMSP05019CIC
Common Name	GlcCer(d20:0/23:0)
Systematic Name	N-(tricosanoyl)-1-β-glucosyl-eicosasphinganine
Synonyms	-
Exact Mass	827.7214 (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	C49H97NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	FZZFEXIWGWFBCX-YFJYCGIHSA-N
InChI	InChI=1S/C49H97NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39 -45(53)50-42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)43(52)38-36-34-32-30-28-2 6-24-18-16-14-12-10-8-6-4-2/h42-44,46-49,51-52,54-56H,3-41H2,1-2H3,(H,50,53)/t42 -,43+,44+,46+,47?,48?,49+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@] ([H])(O)CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)